mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C12=CC=CC=C1N=C3C(=C2)CN4C(C5=C(C=C34)[C@](CC(OC5)=O)(CC)O)=O</smiles> is an organic heteropentacyclic compound that is (5R)-5-ethyl-5-hydroxy-8-(quinolin-3-ylmethyl)-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine group has been joined to position 2 of the quinoline ring by a single bond. A semisynthetic analogue of camptothecin, it is an inhibitor of topoisomerase I. It has the role of antineoplastic agent. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It is also related to or classified as tertiary alcohol . It is also related to or classified as organonitrogen heterocyclic compound, organic heteropentacyclic compound, epsilon-lactone.
The molecule <smiles>CC(C)C(=O)/C=C\\C=C(/C(=O)O)\\O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is (2E,4Z)-7-methyl-2,4-octadienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It is an alpha,beta-unsaturated monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a 6-oxo monocarboxylic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate.
The molecule <smiles>CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC</smiles> is A triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease. It has the role of anticonvulsant. It has the role of plant metabolite. It is also related to or classified as triglyceride . It is also related to or classified as octanoate ester .
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)NC([H])=O)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose. Major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)[O-])C.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazamox with 1 mol eq. of ammonia. It contains a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox-ammonium.
The molecule <smiles>OC=1C(=C(CCCCCCC/C=C/C/C=C/C/C=C\CC)C=CC1)C(O)=O</smiles> is Antibiotic SB 202742. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>O(C(C1=CC=CC=C1)C)C(=O)C(C)C</smiles> is 1-Phenylethyl isobutyrate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>Cc1c[nH]c(=O)nc1N</smiles> is A pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. It has the role of human metabolite. Its functional parent is cytosine. It is also related to or classified as methylcytosine, pyrimidines.
The molecule <smiles>O(C(=O)CC(C)C)CC1=CC=CC=C1</smiles> is Benzyl 3-methylbutanoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>[H][C@@](C)(CCC(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid. Its functional parent is cholic acid. It is a conjugate acid of choloyl-CoA(4-). It is also related to or classified as choloyl-CoAs.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)=O)/CC/C=C(\C)/CO</smiles> is A class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. It has the role of Aspergillus metabolite. Its functional parent is yanuthone F.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as class I yanuthone.
The molecule <smiles>COCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy. Its functional parent is nonaethylene glycol. It is also related to or classified as hydroxypolyether .
The molecule <smiles>O=C(O[C@]1([C@@H](O[C@]2(O[C@@H]([C@@H](C)CC2)C/C=C(/C=C/[C@H](O)[C@H](/C=C/C(=O)O)C)\C)CC1)/C=C/C(=C/C(=O)O)/C)CCCCC)/C=C/C(=O)OC</smiles> is Reveromycin D 4' methyl ester. It is also related to or classified as diterpene glycoside.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C</smiles> is sultamicillin. Its functional parent is ampicillin. Its functional parent is sulbactam. It is also related to or classified as penicillanic acid ester.
The molecule <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> is Quercetagetin 3,5,6,3'-tetramethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 40:2 in which the acyl group specified at positions 1 and 2 is (11Z)-eicosenoyl respectively. It derives from an (11Z)-icos-11-enoic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(C(=O)CCC3=CC4=C(OC=C4)C=C3)=C(O)C=C(C2)C)COC(OC)=O</smiles> is ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C12=CC(=C(C=C1N=C3C(=C2)CN4C(C5=C(C=C43)[C@](CC(OC5)=O)(CC)O)=O)F)F</smiles> is an organic heteropentacyclic compound that is (5R)-8-[(6,7-difluoroquinolin-3-yl)methyl]-5-ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine moiety is joined to position 3 of the difluoroquinoine ring by a single bond. An E-ring modified camptothecin analogue that has greater lactone stability in plasma compared with other topoisomerase I inhibitors. It has the role of antineoplastic agent. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. Its functional parent is (R)-homocamptothecin. It is also related to or classified as tertiary alcohol . It is also related to or classified as organofluorine compound . It is also related to or classified as organonitrogen heterocyclic compound, organic heteropentacyclic compound, epsilon-lactone.
The molecule <smiles>C1CN(CCN1CCCC2(C3=CC=CC=C3)OCCO2)C(C4=CC=CC=C4)C5=CC=CC=C5</smiles> is an N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine. It has the role of vasodilator agent. It has the role of calcium channel blocker. It has the role of serotonergic antagonist. It is also related to or classified as dioxolane, N-alkylpiperazine, cyclic ketal.
The molecule <smiles>CC1C(=O)NC(=O)NC1=O</smiles> is 5-methylbarbituric acid. It is a conjugate acid of 5-methylbarbituride. It is also related to or classified as barbiturates .
The molecule <smiles>C[N+](C)(C)CCOS([O-])(=O)=O</smiles> is an ammonium betaine that is the conjugate base of choline hydrogen sulfate, obtained by deprotonation of the sulfate OH group. It is also related to or classified as choline sulfates, ammonium betaine.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C</smiles> is A class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has the role of Aspergillus metabolite. Its functional parent is 22-deacetylyanuthone A. Its functional parent is 3-hydroxy-3-methylglutaric acid.  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as class I yanuthone, dicarboxylic acid monoester.
The molecule <smiles>C=CCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group.
The molecule <smiles>CC(C)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O</smiles> is Hallactone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C(=O)[C@@H](O)COP(O)(O)=O</smiles> is L-glyceraldehyde 3-phosphate. Its functional parent is L-glyceraldehyde. It is also related to or classified as glyceraldehyde 3-phosphate .
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion formed from hercynylcysteine sulfoxide by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylcysteine sulfoxide.
The molecule <smiles>O(C=1C2=C3C(N(C(=O)C(=O)C3=CC1O)C)=CC=4C2=CC=CC4)C</smiles> is Aristolodione. Its functional parent is aporphine. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12</smiles> is A carboxylic ester that is 2,3-dihydroxypropyl anthranilate in which the amino group is substituted by a 7-chloroquinolin-4-yl group. A non-steroidal anti-inflammatory drug, glafenine and its hydrochloride salt were used for the relief of all types of pain, but high incidence of anaphylactic reactions resulted in their withdrawal from the market. It has the role of inhibitor. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. Its functional parent is glycerol. Its functional parent is anthranilic acid. It is also related to or classified as glycol . 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 aminoquinoline . It is also related to or classified as secondary amino compound.
The molecule <smiles>C=1C(=NC=C(N1)O)O</smiles> is A pyrazine substituted by a hydroxy group at positions 2 and 5. It is also related to or classified as diol . It is also related to or classified as pyrazines.
The molecule <smiles>[C@@H]1(OS(O)(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)[H])[H])[H])C</smiles> is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. Its functional parent is 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as androstane sulfate.
The molecule <smiles>O[C@@]1([C@]2([C@@](CC[C@](C2)(C(C)C)O)([C@H](O)CC1)C)[H])C</smiles> is A eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 7. It has the role of plant metabolite. It is also related to or classified as triol, eudesmane sesquiterpenoid.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A triterpenoid saponin that is hederagenin attached to an alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is hederagenin.   It is also related to or classified as alpha-L-arabinopyranoside . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>O(C)C1=CC2=C(NC=C2CC(O)=O)C=C1</smiles> is A member of the class of indole-3-acetic acids in which the hydrogen at position 5 of indole-3-acetic acid has been replaced by a methoxy group. It has the role of Brassica napus metabolite. It has the role of antibacterial agent. It has the role of carcinogenic agent. It has the role of marine xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. It is also related to or classified as indole-3-acetic acids, aromatic ether.
The molecule <smiles>[H]C(=O)CCNC(C)=O</smiles> is 3-acetamidopropanal. Its functional parent is propanal. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as alpha-CH2-containing aldehyde .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is cholesteryl beta-D-glucoside. Its functional parent is cholesterol. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCCC(C)(C)O</smiles> is A class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has the role of Aspergillus metabolite. Its functional parent is yanuthone E. Its functional parent is 3-hydroxy-3-methylglutaric acid.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as class I yanuthone, triol, dicarboxylic acid monoester.
The molecule <smiles>C=1C=C(C=C2C1C=CC(=O)O2)OC</smiles> is A member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has the role of fluorochrome. It is also related to or classified as coumarins.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)COC(=O)C</smiles> is Phloretin 2'-O-(6''-O-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)CN2C</smiles> is an ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8. It is also related to or classified as ergot alkaloid.
The molecule <smiles>O1C(C2(O)C(C(OC2)C3=CC(OC)=C(O)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> is 8-Hydroxypinoresinol 4-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C1=CC=C(C=C1)C#CC(=O)O</smiles> is an acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group. It is an alpha,beta-unsaturated monocarboxylic acid, an acetylenic compound and a member of benzenes. It derives from a propynoic acid.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is melibiitol. It has the role of mouse metabolite. It is also related to or classified as alditol .
The molecule <smiles>[H]C(=O)N[C@@H](CCSC)C([O-])=O</smiles> is the conjugate base of N-formyl-L-methionine; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>P(N)(=N)=N</smiles> is A phosphorus molecular entity that is phosphine in which the hydrogens are substituted by two imino groups and an amino group. It is also related to or classified as phosphorus molecular entity, nitrogen molecular entity.
The molecule <smiles>CN1C(CCCNC(N)=[NH2+])=CN2C=CC=C2C1=O</smiles> is A guanidinium ion resulting from the protonation of the guanidyl group of peramine; Major microspecies at pH 7.3. It is a conjugate acid of peramine. It is also related to or classified as guanidinium ion .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#38 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is oscr#38. Its functional parent is (3R)-3,21-dihydroxyhenicosanoic acid. It is a conjugate acid of bhos#38(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>NCCC(=O)c1cc(O)ccc1N</smiles> is A hydroxykynurenamine where the hydroxy group is located at the 5-position. It has the role of mouse metabolite. It is also related to or classified as hydroxykynurenamine, primary amino compound.
The molecule <smiles>CC(CCC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)C(O)=O</smiles> is A class I yanuthone that is 5,6-epoxy-4-hydroxy-3-hydroxymethylcyclohex-2-en-1-one which is substituted at position 6 by a (2E)-7-carboxy-3-methyloct-2-en-1-yl group (the R,R,R stereoisomer). It has the role of Aspergillus metabolite.  It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as class I yanuthone, monocarboxylic acid.
The molecule <smiles>CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO</smiles> is an aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug and an anticoronaviral agent. It is an aminoquinoline, an organochlorine compound, a primary alcohol, a secondary amino compound and a tertiary amino compound. It derives from a chloroquine. It is a conjugate base of a hydroxychloroquine(2+).
The molecule <smiles>O.Cl.Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1</smiles> is A hydrate that is the monohydrate form of triprolidine hydrochloride. A sedating antihistamine, it is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has the role of H1-receptor antagonist. It is also related to or classified as hydrate.
The molecule <smiles>Oc1ccc2nc(sc2c1)-c1nc(=O)[cH-]s1</smiles> is the conjugate base of oxidized Photinus luciferin arising from removal of the acidic proton at the 5-position of the thiazol-4-one ring; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>[H][C@]12C[C@]3(C)CCC[C@]3(C)C1=C[C@@]1(C)CC[C@]3(C)CC[C@H](C(C)C)[C@@]3([H])[C@]21[H]</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound, polycyclic olefin.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C[NH+]2C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of agroclavine. It is also related to or classified as ammonium ion derivative.
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](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residuce joined in sequence by (1->4) glycosidic linkages. It derives from a maltose and an alpha-lactose.
The molecule <smiles>[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is A cephalosporin carboxylis acid anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups, formed by proton loss from the carboxy group of ceftriaxone. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])C#N</smiles> is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has the role of antineoplastic agent. It has the role of abortifacient. It has the role of EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor.  It is also related to or classified as nitrile . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as epoxy steroid, 3-hydroxy steroid, androstanoid.
The molecule <smiles>C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid that is the conjugate base of (9Z,12Z)-octadeca-9,12-dienoic acid which has been substituted at position 17 by a hydroxy group. It is a conjugate acid of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, (omega-1)-hydroxy fatty acid.
The molecule <smiles>C=1(C=C(C(=CC1)O)O)/C=C/C(NCCCNCCCCN)=O</smiles> is N-caffeoylspermidine. Its functional parent is trans-caffeic acid. Its functional parent is spermidine. It is also related to or classified as secondary carboxamide . It is also related to or classified as catechols .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)O)O)O)O)O)CO)O)O)O)O</smiles> is an arabinotetraose in which the four arabinofuranose residues are in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end). Corresponds to part of the lipoarabinomannam from Mycobacterium leprae and M. tuberculosis. It has a role as an epitope.
The molecule <smiles>OC(=O)CNC(=O)CC1=CNC2=CC=C(O)C=C12</smiles> is an N-acylglycine resulting from the formal condensation of the carboxy group of (5-hydroxyindol-3-yl)acetic acid with the amino group of glycine. It has the role of rat metabolite. Its functional parent is (5-hydroxyindol-3-yl)acetic acid. It is also related to or classified as N-acylglycine . It is also related to or classified as hydroxyindoles.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#36 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is oscr#36. Its functional parent is (3R)-3,20-dihydroxyicosanoic acid. It is a conjugate acid of bhos#36(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CCC=C(C)C</smiles> is A class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has the role of Aspergillus metabolite. Its functional parent is 7-deacetoxyyanuthone A.  It is also related to or classified as primary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as class I yanuthone.
The molecule <smiles>CCCCCCCCCCCCCCCCC=C</smiles> is an octadecene with unsaturation at C-1. It is also related to or classified as octadecene .
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO</smiles> is Quercetin 3-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.