mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCC(=O)CCC</smiles> is 2-hydroxy-6-(12-oxopentadecyl)benzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2OC</smiles> is 5-Hydroxy-3',4',7,8-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(OC)/C(/C#N)=C/N(C)C</smiles> is Methyl 2-cyano-3-(dimethylamino)acrylate. It is also related to or classified as enamine . It is also related to or classified as enone .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])[NH3+])O)O)N</smiles> is zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3. It is a tautomer of a S-adenosyl-L-homocysteine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).
The molecule <smiles>CCC/C(=C/C(N[C@H](C([O-])=O)CCC(N)=O)=O)/C</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-glutamine(1-) . It is also related to or classified as N(2)-acyl-L-glutaminate .
The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCC=2C=CC=CC2</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as desulfoglucosinolic acid .
The molecule <smiles>NC(Cc1ccc([O])cc1)C(O)=O</smiles> is tyrosinyl radical. Its functional parent is tyrosine. It is also related to or classified as alpha-amino-acid radical.
The molecule <smiles>C1=CC(=CN=C1)C(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3</smiles> is 3-pyridinecarboxylic acid (5-chloro-8-quinolinyl) ester.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@H](C3=C)O)O)C)[C@H]4CC[C@H](O4)C(C)(C)O</smiles> is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity It has a role as a vitamin D receptor agonist. It is a member of oxolanes, a hydroxycalciol and a member of D3 vitamins.
The molecule <smiles>C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is aldehydo-muramic acid. Its functional parent is aldehydo-D-glucosamine. It is also related to or classified as muramic acid .
The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)=C\C/C=C\CCC(O)=O</smiles> is A docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. It is a conjugate acid of 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(2-).  It is also related to or classified as organic sulfide .   It is also related to or classified as secondary alcohol . It is also related to or classified as docosanoid, glutathione conjugate, tricarboxylic acid.
The molecule <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@@H](/C=C(/C=C\C)\CO)/C=C/[C@H](O)C)C</smiles> is Penicilquei C. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(CCOC)C(=O)C3=CN=CC=C3</smiles> is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)-3-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@H](OC(O)[C@@H]2O)CO)[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-2-deoxy-beta-D-glucopyranose, beta-D-glucopyranose, and D-glucopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is laminarabiose. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying hydroxymethyl and methyl substituents at position 4. It has a role as a human metabolite. It is a cholestanoid and a 3beta-sterol.
The molecule <smiles>CCCC(CC(N[C@H](C([O-])=O)CCC(N)=O)=O)(C)O</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-glutamine(1-) . It is also related to or classified as N(2)-acyl-L-glutaminate .
The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCC=C</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxypent-4-enethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as desulfoglucosinolic acid .
The molecule <smiles>OC1=CC=C(C2=NC3=CC=CC=C3C(OC4CCCC4)=C2)C=C1O</smiles> is cMS-121 is a quinolone derivative and an orally active acetyl-CoA carboxylase 1 (ACC1) inhibitor. CMS-121 protects HT22 cells against ischemia and oxidative damage. CMS-121 has strong neuroprotective, anti-inflammatory, antioxidative and renoprotective activities. It is also related to or classified as organic molecular entity.
The molecule <smiles>[Br-].CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1</smiles> is A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component. It is also related to or classified as carboxylic ester . It is also related to or classified as quaternary ammonium salt.
The molecule <smiles>ClC1=C(O)C=CC(=C1)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H]([C@H](OC2=O)C(=O)N)NC(=O)[C@@H](NC(=O)\C=C/C=C/CCC(C)C)CC(=O)N)=O)C4=CC=C(O)C=C4)=O)CCCN)=O)[C@H](O)C)=O)C5=CC=C(O)C=C5)=O)C6=CC=C(O)C=C6)=O)[C@@H](O)C)=O)CCCN)C7=CC=C(O[C@H]8O[C@@H]([C@@H](O)[C@@H]([C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@@H]([C@@H]9O)O)CO)O)CO)C=C7)[C@H](O)C)C%10=CC=C(O)C=C%10)CC(C)C)C</smiles> is Ramoplanin A3. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C(C(C(=O)O)N=C(N)N)C(=O)O</smiles> is an aspartic acid derivative comprising aspartic acid carrying an N-amidino substituent. It is an aspartic acid derivative, a member of guanidines and a dicarboxylic acid.
The molecule <smiles>CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A  monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as adenosines.
The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[O-]C([C@]1(CCCCCCOC2=CC=C(Cl)C=C2)OC1)=O.[Na+]</smiles> is (+)-Etomoxir sodium salt is a chiral compound that functions as a reversible inhibitor of carnitine palmitoyltransferase I (CPT-1). It is also related to or classified as organic molecular entity.
The molecule <smiles>C[NH+]1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2</smiles> is A tertiary ammonium ion that is the conjugate acid of zavegepant resulting from the protonation of the piperidine nitrogen; Major species at pH 7.3. It is a conjugate acid of zavegepant. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl group at both positions 1 and 2 is stearoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule <smiles>FC1=CN([C@@H]2O[C@@H]([C@@H](O)C2)CO)C(=O)N=C1N</smiles> is 5-Fluoro-2'-deoxycytidine. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>CCCC(CC([O-])=O)(O)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-3-methylhexanoic acid, arising from deprotonation of the carboxy group. Its functional parent is hexanoate.  It is also related to or classified as 3-methyl fatty acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCCSC</smiles> is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfanyl)alkyl group is specified as 6-(methylsulfanyl)hexyl. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as omega-(methylsulfanyl)alkyl desulfoglucosinolate.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]5([C@@]1(O)C(=O)C=C(OC)[C@H]5O)O</smiles> is 8-demethyl-8-D-glucosyltetracenomycin C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)Cl)NC2=O)C</smiles> is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-chloro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-diethylethane-1,2-diamine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. It is a pyrrolecarboxamide, a member of oxindoles, an organochlorine compound, a tertiary amino compound and an olefinic compound. It derives from a 3-methyleneoxindole.
The molecule <smiles>O=C(C1=C(NC[C@@H]2CCCC3=C2C=CC(N(C)C4=CC=CC=C4)=C3)C=NC=C1)O</smiles> is qC6352 is an orally active KDM4 inhibitor with anti-tumor and anti-proliferative activity. QC6352 has in vivo inhibitory effects on PDX models of breast and colon cancer and reduces the number of chemoresistant cell populations. It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)O)=O</smiles> is A hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxydocosahexaenoate.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=C(OC)C=C(OC)C=C3OC</smiles> is Heteroflavanone A. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1</smiles> is an acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 8-methoxypyrene-1,3,6-trisulfonic acid. A highly water-soluble superpolar fluorescent probe for assaying cationic surfactants. It has a role as a fluorescent probe. It contains an 8-methoxypyrene-1,3,6-trisulfonate.
The molecule <smiles>C1[C@@]2(C[C@@H]2C(C1)=C)[C@@H](CCC=C(C)C)C</smiles> is A sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2R)-6-methylhept-5-en-2-yl group at position 5. It has the role of plant metabolite. It is also related to or classified as sesquiterpene .
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1SC(CCCS(=O)C)=NO)O)O)O)CO</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-(methylsulfinyl)butanethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as desulfoglucosinolic acid .
The molecule <smiles>Clc1cc(Cl)c(Cl)cc1Cl</smiles> is A tetrachlorobenzene carrying chloro groups at positions 1, 2, 4 and 5. It is also related to or classified as tetrachlorobenzene .
The molecule <smiles>OC(=O)CN(C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(O)=O)CC(O)=O)CC(O)=O</smiles> is A tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration. It has the role of chelator. It is also related to or classified as tetracarboxylic acid.
The molecule <smiles>C1=NC(=C(N1)C(=O)N)O</smiles> is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by an aminocarbonyl group. It has a role as an antineoplastic agent. It is a monocarboxylic acid amide and a hydroxyimidazole.
The molecule <smiles>C=1(C=CC(=CC1)N)S(NC=2C=CC(=NN2)Cl)(=O)=O</smiles> is A sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. It has the role of antibacterial drug. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It has the role of drug allergen. It is also related to or classified as sulfonamide . It is also related to or classified as organochlorine compound . It is also related to or classified as pyridazines.
The molecule <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C(O)=O</smiles> is A tetracyclic diterpenoid that is produced by several fungi including Sordaria araneosa. It has the role of antifungal agent. It has the role of fungal metabolite. It is a conjugate acid of sordaricin(1-). It is also related to or classified as primary alcohol . It is also related to or classified as aldehyde . It is also related to or classified as bridged compound, 3-oxo monocarboxylic acid, tetracyclic diterpenoid.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4</smiles> is (6S,7S,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C6C5)C3=O)=O</smiles> is Graphiumin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C2(C(OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(OC6(OC7(C(OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])(C%10(OC(=O)C=%11C(C=%12C(C(OC%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])(C%13(OC(=O)C=%14C(C=%15C(C(OC%13(C1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]</smiles> is dimer of casuarictin linked by a bond between the gallic acid residue and one of the hexahydroxydiphenic acid units. It has sanguisorbic acid ester groups as linking units between glucopyranose moieties. It is also related to or classified as ellagitannin.
The molecule <smiles>O=C(OC)C1=NC=CC=C1</smiles> is Methyl picolinate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (20R)-20-hydroxyhenicosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (20R)-20-hydroxyhenicosanoic acid.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleanolic acid substituted by additional hydroxy groups at positions 6 and 23. It has been isolated from Kalopanax pictus. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from an oleanolic acid.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-galactoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-beta-D-galactoside(1-). It is also related to or classified as oxonium betaine.
The molecule <smiles>C1[C@@]2(C[C@@H]2C(C1)=C)[C@H](CCC=C(C)C)C</smiles> is A sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has the role of plant metabolite. It is also related to or classified as sesquiterpene .
The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCSC</smiles> is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 5-(methylsulfanyl)pentyl. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as omega-(methylsulfanyl)alkyl desulfoglucosinolate.
The molecule <smiles>C1=C(OC=C1COP(=O)([O-])[O-])C=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-(phosphooxymethyl)-2-furancarboxaldehyde; major species at pH 7.3. It is a conjugate base of a 4-(phosphooxymethyl)-2-furancarboxaldehyde.
The molecule <smiles>C(C(O)=O)CCCC/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C(C)O)O</smiles> is A docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid, hydroxy polyunsaturated fatty acid.
The molecule <smiles>CC(C1C(=C(SC(=C1C#N)N)N)C#N)C2=CC=CC=C2</smiles> is 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as organosulfur heterocyclic compound.
The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is (13Z,16Z,19Z)-docosatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1</smiles> is A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)O</smiles> is a benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups. It has a role as a bacterial metabolite and an antifungal agent. It is a diketone, an aromatic ketone, a methyl ketone and a benzenetriol. It derives from a phloroglucinol. It is a conjugate acid of a 2,4-diacetylphloroglucinol(1-).
The molecule <smiles>O=C1C2=C(O)C=C(O)C=C2C=C3[C@]1(O)COC(=C3)C</smiles> is Trichbenzoisochromen A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)/C=C/C=O)CO</smiles> is A beta-D-glucoside that is coniferaldehyde in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has the role of Arabidopsis thaliana metabolite. Its functional parent is coniferyl aldehyde. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as enal . It is also related to or classified as monomethoxybenzene, monosaccharide derivative.
The molecule <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is 4-[[(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CSC(=C1)CNC(=O)C=CC2=CC=C(C=C2)F</smiles> is 3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions. It has a role as a metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a lanostane.
The molecule <smiles>[H+].[H+].C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a tricarboxylic acid monoanion. It is a conjugate base of a homoisocitric acid. It is a conjugate acid of a homoisocitrate(2-).
The molecule <smiles>[P+]</smiles> is phosphorus(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as monoatomic phosphorus.
The molecule <smiles>C(\C=C\C=C\C([C@@H](O)C/C=C\C/C=C\CC)O)=C\CCCCCC(O)=O</smiles> is A docosanoid that is (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 13 and 14. An intermediate of specialised proresolving mediators. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate.  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid, hydroxy polyunsaturated fatty acid.
The molecule <smiles>ON[C@@H](Cc1ccccc1)C(O)=O</smiles> is N-hydroxy-L-phenylalanine. It is a conjugate acid of N-hydroxy-L-phenylalaninate. It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@@H](/C=C/C=C(/C=C\C)\CO)[C@H](O)C)C</smiles> is Penicilquei A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.