mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O</smiles> is a trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups. It has a role as a Brassica napus metabolite, an apoptosis inducer, a vasodilator agent, a calcium channel blocker, an anti-inflammatory agent, a P450 inhibitor and an antineoplastic agent. It is a dihydroxyflavone, a trimethoxyflavone and a polyphenol. It derives from a 6-hydroxyluteolin.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/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#35. Its functional parent is oscr#35. It is a conjugate acid of oscr#35-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3[O-])O</smiles> is a phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is a conjugate base of a nataloe-emodin.
The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@H]1C)C</smiles> is (2S,3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-b]-pyran-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CCN)CN</smiles> is a four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. It has a role as a fundamental metabolite and an antioxidant. It is a conjugate base of a 1,4-butanediammonium.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is erucic acid which is substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a long-chain fatty acid. It derives from an erucic acid. It is a conjugate acid of a 2-hydroxyerucate.
The molecule <smiles>C(C(CCCCCCCC(O)=O)O)(/C=C/C(CCCCC)O)O</smiles> is A TriHOME that is (11E)-octadec-11-enoic acid in which the three hydroxy substituents are located at positions 9, 10 and 13. It has the role of human blood serum metabolite.   It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain fatty acid, TriHOME, monounsaturated fatty acid.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(4-fluorophenyl)propyl]-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. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> is A derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions. It has the role of cofactor. It is a conjugate acid of (6S)-5,6,7,8-tetrahydrofolate(2-). It is also related to or classified as 5,6,7,8-tetrahydrofolic acid .
The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](OC1)O[C@H]2[C@@H]([C@H](C(OC2)=O)O)O)O)O</smiles> is D-xylobiono-1,5-lactone. Its functional parent is D-xylono-1,5-lactone. It is also related to or classified as disaccharide .
The molecule <smiles>C(=O)([C@@H](NC(=O)[C@@H](NC(=O)C)CC1=CC=C(C=C1)O)C(C)C)N[C@H](C(=O)N[C@H](C(=O)NC=2C=C3OC(C=C(C3=CC2)C(F)(F)F)=O)CC(=O)O)C</smiles> is A tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has the role of protease inhibitor. Its functional parent is 7-amino-4-(trifluoromethyl)coumarin.   It is also related to or classified as organofluorine compound . It is also related to or classified as tetrapeptide . It is also related to or classified as acetamides, coumarins.
The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)CCC(=O)[O-])O)O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate.
The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)C3=C(C(O)C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O</smiles> is A 26-membered macrocylic polyketide incorporating a quinone ring as well as lactam and enone functionality. An intermediate in the biosynthesis of rifamycin. It has the role of metabolite. It is also related to or classified as lactam .  It is also related to or classified as polyketide . It is also related to or classified as macrocycle . It is also related to or classified as enone . It is also related to or classified as p-quinones.
The molecule <smiles>OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1</smiles> is A flupenthixol in which the double bond adopts a cis-configuration. It has the role of dopaminergic antagonist. It is also related to or classified as flupenthixol .
The molecule <smiles>CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a proherbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a sulfamoylbenzoate, a N-sulfonylurea, an aromatic ether, an ethyl ester, an organochlorine pesticide and a member of pyrimidines. It derives from a chlorimuron.
The molecule <smiles>S1CNC=2C(=O)OCC2C1</smiles> is AC107. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, 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>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OCC(=O)O</smiles> is a steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a steroid acid, a 3-oxo-Delta(4) steroid and a monocarboxylic acid.
The molecule <smiles>C([C@@H](C1=CC(=C(C=C1)O)O)O)(=O)[O-]</smiles> is major microspecies at pH 7.3 of (R)-3,4-dihydroxymandelate. It is also related to or classified as 3,4-dihydroxymandelate .
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[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-alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. Its functional parent is N-acetyl-alpha-D-galactosamine.   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/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-).
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is A trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined in sequence by (1->4) and (1->6) glycosidic linkages. It is also related to or classified as trisaccharide.
The molecule <smiles>[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O</smiles> is an N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives. It has the role of explosive. It is also related to or classified as 1,3,5-triazinanes, N-nitro compound.
The molecule <smiles>Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate that is the 2-hydroxylated form of AMP. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of 2-hydroxy-AMP(2-). It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)OC(C)CCCCC)Cl</smiles> is A member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8.  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 quinolines, aromatic ether.
The molecule <smiles>O(C[C@@H]([C@@H]([C@H](C(O)=O)O)O)O)P(O)(=O)O</smiles> is an arabinonic acid derivative that is L-arabinonic acid carrying a single phospho substituent at position 5. Its functional parent is L-arabinonic acid. It is a conjugate acid of 5-phospho-L-arabinonate(3-). It is also related to or classified as phospho sugar, arabinonic acid derivative.
The molecule <smiles>O=C1N[C@@H](C(=O)N2[C@@]1(O)CCC2)C(CC)C</smiles> is Staphyloamide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1C2=C(O)C=3C(=C4C(O)=C(C(CCCCC)=CC4=CC3)C(=O)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Bequinostatin C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C</smiles> is a penicillin in which the 6beta substituent is [(azepan-1-yl)methylidene]amino; an extended-spectrum penicillin antibiotic that binds specifically to penicillin binding protein 2 (PBP2), and is only considered to be active against Gram-negative bacteria. It has a role as an antibacterial drug and an antiinfective agent.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#34-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C[NH2+][C@@H]3[C@H]([C@H]([C@H]4[C@@H]3O4)O)O</smiles> is an organic cation that is the conjugate acid of epoxyqueuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an epoxyqueuine.
The molecule <smiles>OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> is the 20-hydroxy derivative of leukotriene B4. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is leukotriene B4. It is a conjugate acid of 20-hydroxy-leukotriene B4(1-). It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC(O)=O)C(O)=O</smiles> is A glutathione derivative in which the hydrogen of the side-chain thiol function of glutathione is substituted by a 7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl group. It has the role of mouse metabolite. It is also related to or classified as glutathione derivative.
The molecule <smiles>[C@@H]1([C@@](OC(C([O-])=O)(O)C[C@@H]1O)([C@@H]([C@@H](COP([O-])([O-])=O)O)O)[H])NC(CO)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as N-acylneuraminate 9-phosphate(3-) .
The molecule <smiles>CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)cc(NC(=O)C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O)c2</smiles> is Proansamitocin. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)O[C@@H](C)CCCCC)Cl</smiles> is A heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate that has S-configuration. It is also related to or classified as heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate .
The molecule <smiles>O1[C@H]([C@@H]([C@H](C1=O)O)O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-arabino-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-39017. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1</smiles> is the hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has the role of sympathomimetic agent. It has the role of adrenergic uptake inhibitor. It has the role of appetite depressant. It has the role of dopamine uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>ClC([C@H](O)CC1=C2NC(C(C=C)(C)C)=C(C2=CC=C1)/C=C/3\NC(=O)[C@H](C)NC3=O)(C)C</smiles> is Variecolorin F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCC(C(C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trihydroxyicosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid in which the three hydroxy groups are located at positions 13, 14 and 15. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoate.
The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=CC(=C1)Cl)[N+](=O)[O-]</smiles> is a C-nitro compound that is nitrobenzene in which one of the meta- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.
The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is the methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. Its functional parent is ergocornine. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>ClC1=C(O)C=C2OC=3C(C2=C1C)=C(C=C(O)C3)C</smiles> is 2-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound . It is also related to or classified as dibenzofurans.
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)NC(C)C</smiles> is 1-[[(3S,9R,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]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[NH3+])[C@@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-ornithine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-ornithine.
The molecule <smiles>CC(C)C1CCC(=C)CC1</smiles> is A monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position. It is also related to or classified as monoterpene .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C\CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-5-enoyl-CoA; major species at pH 7.3. It is also related to or classified as organic molecular entity.
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</smiles> is 2-methoxy-N-[(4R,7S,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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=C([H])C=1C=CC=CC1F)C2=CC=C(OC)C=C2</smiles> is NF-kappaB Activation Inhibitor IV. It has the role of NF-kappaB inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)O[C@H](C)CCCCC)Cl</smiles> is A heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate that has R-configuration. It is also related to or classified as heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate .
The molecule <smiles>O1[C@H]([C@@H]([C@H](C1=O)O)O)COP(O)(=O)O</smiles> is A aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. Its functional parent is L-arabinono-1,4-lactone. It is a conjugate acid of L-arabino-1,4-lactone-5-phosphate(2-).  It is also related to or classified as gamma-lactone . It is also related to or classified as aldonolactone phosphate.
The molecule <smiles>O=C1OC(C(C=CC=CC(O)CC(O)CC(O)CC(OC(=O)CC(=O)O)CC2OC(CC(C(CCC(C(C(CC(C(C=CC(C1C)O)C)O)O)C)O)C)O)(O)C(O)C(C2)OC(=O)CC(=O)O)C)C(CC(CCC/C=C/CCCNC(=NC)N)C)C</smiles> is Malonylniphimycin. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O</smiles> is A 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration. It has the role of proherbicide. It is also related to or classified as 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>CC(C)C1=CCC(=C)CC1</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source. It is also related to or classified as monoterpene .
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of oscr#34, 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>CC1=C(C2=CC(=C(C=C2C(=O)C1=O)O)O)O</smiles> is a naphthoquinone that is naphthalene-1,4-dione substituted by hydroxy groups at positions 2, 6 and 7 and a methyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO)C5OC(C(O)C(O)C5O)C</smiles> is Hesperetin 7-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> is A leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It is a lipid mediator of inflammation that is generated from arachidonic acid via the 5-lipoxygenase pathway. It has the role of vasoconstrictor agent. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of leukotriene B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid, dihydroxy monocarboxylic acid.
The molecule <smiles>COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC</smiles> is the methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. It has a role as a herbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of pyrimidines, a methyl ester and an aromatic ether. It derives from a bensulfuron.