anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C#CC(NC(C1=CC(=CC(=C1)Cl)Cl)=O)(C)C C#CC(NC(C1=CC(=CC(=C1)Cl)Cl)=O)(C)C is A member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has the role of herbicide . It has the role of agrochemical .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as benzamides .
The molecule C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)[C@@H](C4=CC5=C(C=C4)OCO5)O is a lignan isolated from the leaves Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
The molecule OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O is an omega-hydroxy fatty acid that is the 30-hydroxy derivative of triacontanoic acid. Its functional parent is triacontanoic acid . It is a conjugate acid of omega-hydroxytriacontanoate . It is also related to or classified as omega-hydroxy-ultra-long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid .
The molecule O=C1N([C@H](C(=O)N([C@H]1C(C)C)C)C)C O=C1N([C@H](C(=O)N([C@H]1C(C)C)C)C)C is Cyclo-(N-MeVal-N-MeAla). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)COC(=O)C O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)COC(=O)C is Apigenin 7-(4'',6''-diacetylalloside)-4'-alloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O is a member of the class of anthracyclines that is beta-rhodomycin lacking the phenolic hydroxy group at position 11. It is an aminoglycoside, an anthracycline, a deoxy hexoside, a monosaccharide derivative, a polyphenol and a member of p-quinones. It is a tautomer of an 11-deoxy-beta-rhodomycin zwitterion.
The molecule CC/C=C\\C[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)O)O is a member of the class of prostaglandins A that is prosta-5,8(12),13,17-tetraen-1-oic acid carrying oxo and hydsroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a rat metabolite and a xenobiotic metabolite. It is a prostaglandins B and a secondary alcohol. It is a conjugate acid of a prostaglandin B3(1-).
The molecule O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(O)C3OC)C4=CC(O)=C(OC)C=C4)CO O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(O)C3OC)C4=CC(O)=C(OC)C=C4)CO is Isolimocitrol 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(O)C=CC4)OC)C(=O)CC O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(O)C=CC4)OC)C(=O)CC is Mutaxanthene A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC is a phosphatidylserine 34:1 that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
The molecule CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2)O)O)O is a beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.
The molecule C1(C[C@@H](CC(=C1/C=C/C(=C/C=C/C(=C/C=C\C=C(/C=C/C=C(/C=C/[C@@H]2C(C)(CC(C=C2C)=O)C)\C)\C)/C)/C)C)O)(C)C C1(C[C@@H](CC(=C1/C=C/C(=C/C=C/C(=C/C=C\C=C(/C=C/C=C(/C=C/[C@@H]2C(C)(CC(C=C2C)=O)C)\C)\C)/C)/C)C)O)(C)C is 3-cis-hydroxy-beta,epsilon-caroten-3'-one.  It is also related to or classified as secondary alcohol  . It is also related to or classified as enone  . It is also related to or classified as carotenone .
The molecule C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(C=O)O is trication of streptomycin arising from protonation of the guanidino and secondary amino groups. It is a conjugate acid of a streptomycin.
The molecule CC(C)(C=O)[C@H](C(=O)O)O is the 4-dehydro derivative of (R)-pantoic acid. It is a 2-hydroxy monocarboxylic acid and an aldehyde. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-dehydropantoate.
The molecule C1=CC2=C(C=C1Cl)NC(=O)O2 is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-benzoxazoles, an organochlorine compound and a heteroaryl hydroxy compound.
The molecule O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(O)=C6OC)(C)C O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(O)=C6OC)(C)C is Neoacrimarine B. Its functional parent is acridone . It is also related to or classified as acridines .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion 28:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a 2-hydroxyoctacosanoic acid.
The molecule CN1C(=O)N(C(=O)C2=C1C=CC(=C2)C(=O)C1=C(O)CCCC1=O)C1=C(C)C=CC=C1C CN1C(=O)N(C(=O)C2=C1C=CC(=C2)C(=O)C1=C(O)CCCC1=O)C1=C(C)C=CC=C1C is A member of the class of quinazolines that is 1-methylquinazoline-2,4(1H,3H)-dione substituted by 2,6-dimethylphenyl and 2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl groups at positions 3 and 6, respectively. It is a HPPD inhibitor and a selective herbicide used for the weed control in Sorghum crops. It has the role of herbicide . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as enol  .    It is also related to or classified as enone  . It is also related to or classified as quinazolines , methylbenzene , cyclohexenones , aromatic ketone .
The molecule O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(CCCC)CCC O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(CCCC)CCC is 1,2-Cyclohexanedicarboxylic acid, nonyl 4-octyl ester. It is also related to or classified as carboxylic ester  .
The molecule [H][C@@]12[C@H](CC[C@@]1(C)[C@H](O)CCC2=C)CC(C)(C)O [H][C@@]12[C@H](CC[C@@]1(C)[C@H](O)CCC2=C)CC(C)(C)O is oppsit-4(15)-ene-1beta,11-diol. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]36CCC(=O)O6)(C)O)CCC(=O)[O-].[Fe] is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of trans-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a trans-heme d hydroxychlorin gamma-spirolactone.
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C(OC(=O)C(O)=O)=O O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C(OC(=O)C(O)=O)=O is Cyanidin 3-(6''-dioxalylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  .
The molecule O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C is 8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-6''-acetylglucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@@H]/1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C=O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and an aldehyde.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.. It has a role as a human metabolite.
The molecule CCCCCCCCCCCCCCC(OC)C(O)=O CCCCCCCCCCCCCCC(OC)C(O)=O is A long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges. Its functional parent is hexadecanoic acid . It is also related to or classified as long-chain fatty acid  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl residue at position 7 and a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via glycosidic linkages. It has been isolated from Anthyllis hermanniae. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a quercetin O-glycoside and a trihydroxyflavone.
The molecule O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroxy-3-methoxy-4H-chromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-] is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is a conjugate base of a diphthine.
The molecule CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid a,c diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as precorrin carboxylic acid anion .
The molecule C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is a bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. It has a role as a human metabolite. It is an amino sulfonic acid and a bile acid taurine conjugate. It derives from a cholic acid. It is a conjugate acid of a taurocholate.
The molecule O(C(=O)CCCCCCCCCCCCCCC)C(C(C)=C)C#N O(C(=O)CCCCCCCCCCCCCCC)C(C(C)=C)C#N is Type IV cyanolipid 16:0 ester. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .
The molecule CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 is A  racemate composed of equimolar concentrations of (S)- and (R)-atropine . It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has the role of antidote to sarin poisoning . It has the role of oneirogen . It has the role of bronchodilator agent . It has the role of anti-arrhythmia drug . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of mydriatic agent . It has the role of anaesthesia adjuvant . It has the role of plant metabolite . It is also related to or classified as racemate .
The molecule CC(=CCC/C(=C/COP(=O)([O-])[O-])/C)C is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of geranyl phosphate; major species at pH 7.3. It is a conjugate base of a geranyl phosphate.
The molecule Clc1ccccc1-c1ccccc1 Clc1ccccc1-c1ccccc1 is A monochlorobiphenyl carrying a single chloro substituent at position 2. It is also related to or classified as monochlorobiphenyl  .
The molecule O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C is Rutaretin 9-rutinoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1O)C3=CC(OC)=C(OS(O)(=O)=O)C=C3 S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1O)C3=CC(OC)=C(OS(O)(=O)=O)C=C3 is 3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C1=CC(=C(C(=C1Cl)CC(=O)[O-])Cl)Cl is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of chlorfenac. It has a role as a synthetic auxin and a herbicide. It is a conjugate base of a chlorfenac.
The molecule CSCCC(=O)C(O)=O CSCCC(=O)C(O)=O is A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. Its functional parent is L-methionine . Its functional parent is butyric acid . It is a conjugate acid of 4-methylthio-2-oxobutanoate . It is also related to or classified as omega-(methylthio)-2-oxocarboxylic acid .
The molecule O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC(CC[C@H](N)C(O)=O)CN)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC(CC[C@H](N)C(O)=O)CN)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO is an O-glycosyl amino acid that is L-lysine in which one of the methylene hydrogens at position 5 has been replaced by an (alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy group. It has the role of marine metabolite . Its functional parent is alpha-D-Glcp-(1->2)-beta-D-Galp . It is also related to or classified as L-lysine derivative , O-glycosyl amino acid , glycosylgalactose derivative .
The molecule [H][C@@]1(CCc2cc(F)ccc2O1)[C@H](O)CNC[C@@H](O)[C@]1([H])CCc2cc(F)ccc2O1 [H][C@@]1(CCc2cc(F)ccc2O1)[C@H](O)CNC[C@@H](O)[C@]1([H])CCc2cc(F)ccc2O1 is A 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is also related to or classified as 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]  .
The molecule C1=CC=C(C=C1)C2=C(SC(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4 is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes.
The molecule ClC(CCCC[C@@H]([C@@H](OC(=O)C)C1=CC(O)=CC(=C1)O)C)CCCC ClC(CCCC[C@@H]([C@@H](OC(=O)C)C1=CC(O)=CC(=C1)O)C)CCCC is Cylindrofridin A. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .
The molecule CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O is A dihydroxydocosahexaenoate that is the conjugate base of protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .
The molecule C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 is a sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone. It has a role as an apoptosis inducer, an antiviral agent, an antineoplastic agent and a metabolite. It is a 3beta-sterol, a spiroketal, a hexacyclic triterpenoid and a sapogenin. It derives from a hydride of a spirostan.
The molecule FC1=CC=CC(F)=C1\N=N\C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1 FC1=CC=CC(F)=C1\N=N\C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1 is the trans isomer of piCRAC-1. It is also related to or classified as piCRAC-1  .
The molecule N#CC1=CC=C(C=C1)C2CCN(C(=O)C3=CC(C4=NNC(=N4)C)=C(C=C3C)C5CCC5)CC2 N#CC1=CC=C(C=C1)C2CCN(C(=O)C3=CC(C4=NNC(=N4)C)=C(C=C3C)C5CCC5)CC2 is denifanstat is an orally bioavailable fatty acid synthase (FASN) inhibitor, with potential antineoplastic activity. Upon administration, denifanstat binds to and blocks FASN, which prevents the synthesis of palmitate needed for tumor cell growth and survival. It is also related to or classified as organic molecular entity .
The molecule C(C[C@@H](C(=O)O)N)C=O is a glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-glutamic 5-semialdehyde zwitterion.
The molecule COc1cc(\C=C\C(=O)NCC([O-])=O)ccc1O COc1cc(\C=C\C(=O)NCC([O-])=O)ccc1O is an N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3. It is also related to or classified as N-acylglycinate  .
The molecule CCCCC/C=C/CO is a medium-chain primary fatty alcohol that is (E)-2-octene substituted by a hydroxy group at position 1. It has a role as a flavouring agent and a fragrance. It is an alkenyl alcohol, a medium-chain primary fatty alcohol and a primary allylic alcohol.
The molecule CCNc1nc(Cl)nc(NC(C)C)n1 CCNc1nc(Cl)nc(NC(C)C)n1 is A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is 6-chloro-1,3,5-triazine-2,4-diamine . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .
The molecule FC1=CC=CC(F)=C1\N=N/C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1 FC1=CC=CC(F)=C1\N=N/C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1 is the cis isomer of piCRAC-1. It is also related to or classified as piCRAC-1  .
The molecule C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N is a tetrapeptide composed of L-alanine, L-methionine, L-serine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-methionine, a L-serine and a L-arginine.
The molecule NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(N)=O)C(N)=O NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(N)=O)C(N)=O is 4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide. It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as primary alcohol  . It is also related to or classified as polyketide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as pentol  . It is also related to or classified as ureas , primary amino compound .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O is a pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite. It is a pyrimidine ribonucleoside 3'-monophosphate and a uridine phosphate. It is a conjugate acid of a 3'-UMP(2-).
The molecule C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CNC3=C2C=CC=C3)=O C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CNC3=C2C=CC=C3)=O is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion  . It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as dipeptide  . It is also related to or classified as alpha-amino-acid cation .
The molecule CCCCC/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\CCCC(=O)O is an 11,12-EET in which the epoxy moiety has 11S,12R-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of an (11S,12R)-EET(1-). It is an enantiomer of an (11R,12S)-EET.
The molecule CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O is A dihydroxydocosahexaenoate that is the conjugate base of resolvin D5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .
The molecule C(C(C(CS)O)O)S is the threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. It has a role as a reducing agent, a chelator and a human metabolite. It is a dithiol and a 1,4-dimercaptobutane-2,3-diol.
The molecule O(C1=CC(O)=C(C=C1)C=O)C O(C1=CC(O)=C(C=C1)C=O)C is 2-Hydroxy-4-methoxybenzaldehyde. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule CC1=C(C=CC(=C1)Cl)OCC(=O)O is a chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has a role as a synthetic auxin, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes.
The molecule c1cc2cccc3c4cccc5cccc(c(c1)c23)c45 c1cc2cccc3c4cccc5cccc(c(c1)c23)c45 is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is also related to or classified as ortho- and peri-fused polycyclic arene , perylenes .
The molecule C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O is a tetrapeptide composed of L-arginine, L-threonine and two L-cysteine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-threonine and a L-cysteine.
The molecule CCCC(N)C(O)=O CCCC(N)C(O)=O is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. Its functional parent is valeric acid . It is also related to or classified as non-proteinogenic alpha-amino acid .
The molecule O=[N+]([O-])NC1=NC=CN1CC2=CN=C(Cl)C=C2 O=[N+]([O-])NC1=NC=CN1CC2=CN=C(Cl)C=C2 is imidacloprid-olefin. It has the role of neonicotinoid insectide . It is also related to or classified as organic molecular entity .