mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C</smiles> is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 1beta, 3alpha, and 12alpha. It has a role as a human urinary metabolite and a bile acid metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid and a 1-hydroxy steroid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]4-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is conjugate base of 13,14-dihydro-15-oxo-prostaglandin E2. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])OO)O</smiles> is an icosanoid anion that is the conjugate base of 5-hydroperoxy-15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxy fatty acid anion, a hydroxy fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a 5-hydroperoxy-15-HETE.
The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCCC4</smiles> is LSM-38199. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1(C)C(O)=CC(=O)C=C1O</smiles> is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has the role of metabolite. Its functional parent is phloroglucinol. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a triphospho group at position 5. Its functional parent is myo-inositol. It is also related to or classified as myo-inositol pentakisphosphate.
The molecule <smiles>OC(=O)CCCCCC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is suberic acid substituted by an oxo group at position 2. Its functional parent is suberic acid. It is a conjugate acid of 2-oxosuberate(2-). It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>OC1=C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)C=CC=C1O</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 the role of Escherichia coli metabolite. It is also related to or classified as 3-(all-trans-polyprenyl)benzene-1,2-diol.
The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+).
The molecule <smiles>C(/C=C\C/C=C\CCCC(=O)[O-])[C@H](/C=C/C=C\CCCCC)OO</smiles> is A hydroperoxy fatty acid anion that is the conjugate base of 11(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11-HPETE(1-) . It is also related to or classified as HPETE anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)OC)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been esterified to form its methyl ester. It is a sialotriaosylceramide and a methyl ester. It derives from a ganglioside GM2 (18:0).
The molecule <smiles>S(OC(CCC1=CC(OC)=C(O)C=C1)C)(O)(=O)=O</smiles> is {[4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy}sulfonic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[O-]</smiles> is an organic anion that is the conjugate base of methanol. It has the role of human metabolite. It is also related to or classified as organic anion.
The molecule <smiles>[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3OC(C)(C)C=Cc3c1O2</smiles> is A member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has the role of metabolite. It has the role of pesticide. It has the role of antineoplastic agent.   It is also related to or classified as rotenones . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CCO)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO)C)=O</smiles> is Naquihexcin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[Zn++].CC([O-])=O.CC([O-])=O</smiles> is an acetate salt in which the cationic component is zinc(2+). It has the role of astringent. It is also related to or classified as zinc molecular entity, acetate salt.
The molecule <smiles>CCC[C@H]1CCCCN1C</smiles> is A piperidine that is (+)-coniine bering an N-methyl substituent. It is also related to or classified as piperidines.
The molecule <smiles>CC(C)(C)OC(=O)N[C@H](C1=CC(=C(C(=C1)Cl)O)Cl)C(=O)N[C@H](C2=CC(=C(C(=C2)I)O)I)C(=O)OC</smiles> is a dipeptide comprising of phenylglycine derived residues linked by peptide bonds. It is a dipeptide, a dichlorobenzene, an organoiodine compound, a methyl ester, a carbamate ester and a polyphenol.
The molecule <smiles>OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O</smiles> is A naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has the role of antifungal agent. It has the role of antimalarial. It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor. It has the role of EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is also related to or classified as hydroxy-1,4-naphthoquinone, monochlorobenzenes.
The molecule <smiles>O=C1OC(CCCCCCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> is Undecyltyrazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O</smiles> is an 11-HETE(1-) that is the conjugate base of 11(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11-HETE(1-) .
The molecule <smiles>COC(=O)C(CC(=O)O)O</smiles> is this compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. It is a 3-hydroxy carboxylic acid and a carboxylic ester.
The molecule <smiles>C1[C@](NCC1=O)(C(O)=O)[H]</smiles> is the L-enantiomer of  4-oxoproline. It is also related to or classified as 4-oxoproline . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-proline derivative.
The molecule <smiles>O[C@H]([C@H](CCCCC(O)=O)C(O)=O)C(O)=O</smiles> is 1-Hydroxyhexane-1,2,6-tricarboxylate. It is a conjugate acid of (-)-threo-isotrihomocitrate(3-). It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and hydroxy groups at positions 3 and 16 ( the 3beta,16alpha stereoisomer). It has the role of metabolite.   It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy carboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>[Na+].[Na+].[O-]C(=O)CC([O-])=O</smiles> is the organic sodium salt formed between sodium and malonic acid (molar ratio 2:1). It is also related to or classified as organic sodium salt.
The molecule <smiles>C1=CC=C(C=C1)CCCC(=O)[O-]</smiles> is a carboxylic acid anion obtained by the removal of proton from the carboxy group of 4-phenylbutyric acid. It is a conjugate base of a 4-phenylbutyric acid.
The molecule <smiles>COC1=CC=CC(=C1)CN2[C@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2R,3R)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)O</smiles> is an 11-HETE in which the chiral centre at position 11 has S-configuration. It has the role of mouse metabolite. It is a conjugate acid of 11(S)-HETE(1-). It is also related to or classified as 11-HETE .
The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)C</smiles> is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a dimethylallyl (isopentenyl) group. It is a purine ribonucleoside 5'-diphosphate and an adenosine 5'-phosphate. It derives from an ADP. It is a conjugate acid of a N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-).
The molecule <smiles>[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 8, 12 and 14. It is also related to or classified as icosatetraenoic acid .
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)[C@@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid. It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>COC(=O)C1=C(C=CS1)C2=CC=C(O2)C(=O)NC3=CC=CC=C3</smiles> is 3-[5-[anilino(oxo)methyl]-2-furanyl]-2-thiophenecarboxylic acid methyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](N)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C</smiles> is A lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl groups at position 3 and 7 and a 3-amino-3,6-dideoxy-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of an unidentified actinomycete species and exhibits potent inhibitory activity against influenza A virus. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is also related to or classified as lactam .  It is also related to or classified as macrocycle . It is also related to or classified as aminoglycoside.
The molecule <smiles>O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4COC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide comprised of four D-xylose residues connected by beta(1->4) linkages. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C[C@H](CCC(=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</smiles> is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate.
The molecule <smiles>CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HETE anion, icosanoid anion.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#28, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#28.
The molecule <smiles>[H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by a 2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl group at position 2, hydroxy groups at positions 1, 3 and 6 and a methoxy group at position 5. It is isolated from the callus of Hypericum perforatum and exhibits antioxidant and antimicrobial activities. It has the role of antimicrobial agent. It has the role of radical scavenger. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>OCCC[N+]([O-])=O</smiles> is the nitro compound formed from propan-1-ol by nitration at C-3. Its functional parent is propan-1-ol. It is also related to or classified as C-nitro compound.
The molecule <smiles>CCNc1nc(Cl)nc(NC(C)(C)C)n1</smiles> is A diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. 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 <smiles>[Na+].[H]C([O-])=O</smiles> is an organic sodium salt which is the monosodium salt of formic acid. It has the role of buffer. It has the role of astringent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C=1C(=CC(=C(C1)O)OC)C(CC(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(COC[C@@H](C(=O)O)N)N</smiles> is an L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetabolic antibiotic obtained from Streptomyces reseoviridofuscus. It has a role as an antimetabolite, an antineoplastic agent, a metabolite and an antimicrobial agent. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A oxo fatty acid anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as oxo-ETE anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C=1CC[C@@H]([C@@]2(C1CC[C@H](C2)C(C)=C)C)C</smiles> is A member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer).  It is also related to or classified as sesquiterpene . It is also related to or classified as octahydronaphthalenes, polycyclic olefin.
The molecule <smiles>CC(C)CC(=O)C1=C([C@@]([C@H](C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O</smiles> is a cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulones via an acyloin-type ring contraction. It has a role as a plant metabolite. It is an enol, an enone, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC(=O)N1CC(=O)N=C1SCC(=O)NC2=NC(=C(S2)C3=CC=CC=C3)C4=CC=CC=C4</smiles> is 2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)thio]-N-(4,5-diphenyl-2-thiazolyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)c(OC)c1</smiles> is an enantiomer of pinoresinol having (-)-1R,3aS,4R,6aS-configuration. It has the role of plant metabolite. It is also related to or classified as pinoresinol.
The molecule <smiles>O1C(C=C(C=2C=3OC(=CC(=O)C3C(OC)=CC2OC)C4=CC=CC=C4)C1=O)(C)C</smiles> is Hookerianin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[Mg++].CC([O-])=O.CC([O-])=O</smiles> is the magnesium salt of acetic acid. Its functional parent is acetic acid. It is also related to or classified as magnesium salt.
The molecule <smiles>CC1=NC(=C(C(C1C(=O)OC)C2=CC=C(C=C2)NC(=O)C)C(=O)OC)C</smiles> is 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC(=C2O)C(=O)O)O)O)O</smiles> is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a beta-D-xylosyloxy group. It has a role as a plant metabolite. It is a beta-D-xyloside and a monohydroxybenzoic acid. It derives from a 2,3-dihydroxybenzoic acid.
The molecule <smiles>C1CCC(C1)CN2[C@@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-6-(benzenesulfonyl)-1-(cyclopentylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(=O)C1=CC=CC=C1C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2</smiles> is A xanthene dye that is highly fluorescent and commonly used as a fluorescent tracer. It has the role of radioopaque medium. It has the role of fluorescent dye.   It is also related to or classified as phenols . It is also related to or classified as benzoic acids, organic heterotricyclic compound, hydroxy monocarboxylic acid, xanthene dye, cyclic ketone.
The molecule <smiles>CC(C)(C)OC</smiles> is an ether having methyl and tert-butyl as the two alkyl components. It has a role as a non-polar solvent, a fuel additive and a metabolite.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(C)=CC3)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4</smiles> is (1'S,2'S,3'S,4'R,5'R)-andicoquinone B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>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[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4) linkages.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is lupeol acetate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[S@@](=O)CC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-methionine (R)-S-oxide. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3. It has the role of human metabolite. It has the role of fundamental metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>Nc1cc(Cl)nc(C(O)=O)c1Cl</smiles> is an organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure. It has the role of herbicide. Its functional parent is picolinic acid. It is also related to or classified as pyridines, aromatic amine, organochlorine pesticide.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(OC)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C</smiles> is Kaempferide 3,7-dirhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCC#N)O)F</smiles> is a 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. It has a role as a sedative and an anticonvulsant. It is a 1,4-benzodiazepinone and an organochlorine compound.
The molecule <smiles>Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has the role of chromophore. It has the role of dye. It has the role of plant metabolite. It is also related to or classified as dihydroxyanthraquinone .