mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an epoxide and a polyunsaturated fatty ester. It derives from an 11,12-EET.
The molecule <smiles>O=C1N[C@@](OC)(C(=O)N[C@]1(OC)CC2=CC=CC=C2)CC(C)C</smiles> is Lepistamide C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COP(N)(=O)SC</smiles> is an organic thiophosphate resulting from the N-deacylation of the proinsecticide acephate. It has the role of acaricide. It has the role of agrochemical. It has the role of avicide. It is also related to or classified as phosphoramide, organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>[H][C@@]12CCCN3CCC=C4[C@H](C[C@H]1O)C(=O)[C@H](C)C[C@@]234</smiles> is A quinolizidine alkaloid that is lycopodine having a C=C double bond at the 11-position, a keto substituent at the 8-position and the keto group at position 5 replaced by a beta-hydroxy group. Its functional parent is lycopodine. It is also related to or classified as quinolizidine alkaloid.
The molecule <smiles>C=COC(=O)C1=CC=CC=C1</smiles> is an enoate ester obtained by the formal condensation of the carboxy group of benzoic acid with ethenol. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as methanesulfonate ester . It is also related to or classified as butan-4-olide.
The molecule <smiles>[H][C@@]12CC(=O)O[C@@H](C)CCC\C=C\[C@]([H])(O1)C=C[C@@H]2O</smiles> is A macrolide that is 4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as macrolide . It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ether.
The molecule <smiles>S(=O)(=O)(NC1=CC=C(S(=O)(=O)NC2=NOC(=C2)C)C=C1)C3=CC=C(N)C=C3</smiles> is N-(4-Aminobenzenesulfonyl) Sulfamethoxazole.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CSCC/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is a 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(2-methylthio)ethylmaleic acid; major species at pH 7.3. It is a conjugate base of a 2-(2-methylthio)ethylmaleic acid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C(=O)[O-])/C)/C)C</smiles> is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of (2E,6E)-farnesoic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E)-farnesoic acid.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolbioside. The major species at pH 7.3. It is a conjugate base of a steviolbioside.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an 11-HETE in which the chiral centre at position 11 has R-configuration. It is a conjugate acid of an 11(R)-HETE(1-). It is an enantiomer of an 11(S)-HETE.
The molecule <smiles>COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC</smiles> is a biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.
The molecule <smiles>CC1(C)CC(CCBr)C(=O)O1</smiles> is A butan-4-olide having a 2-bromoethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organobromine compound . It is also related to or classified as butan-4-olide.
The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3OC4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>[H][C@@]12CC[C@H](O)[C@]([H])(CC(=O)O[C@@H](C)CCC\C=C\1)O2</smiles> is A macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as macrolide . It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ether.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-methylene]triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a guanosine 5'-[beta,gamma-methylene]triphosphate.
The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(O)C=C2OC4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C</smiles> is Genestein G1. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3</smiles> is an organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. It has a role as an antimalarial, an antineoplastic agent, a plant metabolite, an anti-inflammatory agent and a cysteine protease inhibitor. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound and an indole alkaloid.
The molecule <smiles>CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O</smiles> is A tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. It has the role of cysteine protease inhibitor. It is also related to or classified as aldehyde . It is also related to or classified as tripeptide .
The molecule <smiles>C[C@H]([C@H](/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)/C=C/C=C/C(C)C)OC)/C(=C\\C(=O)N)/OC</smiles> is a 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase. It has a role as a mitochondrial respiratory-chain inhibitor and a metabolite. It is a member of 1,3-thiazoles and a monocarboxylic acid amide.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O</smiles> is A UDP-amino sugar having 3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine as the amino sugar component. Its functional parent is UDP-alpha-D-glucosamine. It is a conjugate acid of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]([H])(CC(=O)O[C@@H](C)CCC\C=C\1)O2</smiles> is A macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1R,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as macrolide . It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ether.
The molecule <smiles>[K+].O=C1C([O-])=CC1=O</smiles> is Moniliformin potassium salt. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#30, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#30.
The molecule <smiles>CC1=C(C=C(C=C1N)[N+](=O)[O-])N</smiles> is a member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4. It has a role as a xenobiotic metabolite.
The molecule <smiles>c1ccc-2c(c1)-c1cccc3c4ccccc4cc-2c13</smiles> is an ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. It has the role of mutagen. It is also related to or classified as ortho- and peri-fused polycyclic arene.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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 (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-).
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is A polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>CCC1=CSC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(4-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(=O)c1ccc2C(=O)C3=C(C(=O)c2n1)S(=O)(=O)C=CN3</smiles> is an organic heterotricyclic compound, that is 5,10-dioxo-5,10-dihydro-1H-[1,4]thiazino[3,2-g]quinoline 4,4-dioxide substituted at position 7 by a carboxy group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has the role of metabolite. It has the role of anti-inflammatory agent. It is also related to or classified as alkaloid .    It is also related to or classified as sulfone . It is also related to or classified as monocarboxylic acid, p-quinones, organic heterotricyclic compound.
The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=CC(OC)C3(O)NC(OC(C(C4C(C(CC(N(C1=C2)C)=O)OC(=O)CCC)(O4)C)C)C3)=O)C</smiles> is Ansamitocin P 3'. It is also related to or classified as keratan 6'-sulfate, azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](CC2=O)O)CCC4=C3C=CC(=C4)O</smiles> is a 17-oxo steroid that is estrone substituted by an alpha-hydroxy group at position 15. It has a role as a human xenobiotic metabolite and a fungal xenobiotic metabolite. It is a 15alpha-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a member of phenols. It derives from an estrone. It derives from a hydride of an estrane.
The molecule <smiles>CN[C@H](CC(O)=O)C(O)=O</smiles> is an aspartic acid derivative having an N-methyl substituent and D-configuration. It has the role of neurotransmitter agent. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as amino dicarboxylic acid, secondary amino compound, D-aspartic acid derivative.
The molecule <smiles>[H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)C1[C@]3([C@H](C[C@H]4O)OC)[C@]1(O)C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]1([H])[C@H]3OC(=O)c1ccccc1</smiles> is A diterpenoid that is aconitine bearing a 10-hydroxy substituent. Its functional parent is aconitine. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C(=C4)O)O)[O-])O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 5 of the flavonoid moiety of quercetin 3,7-bis-O-alpha-L-rhamnoside. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12</smiles> is an organic heterotetracyclic compound that is 3H-furo[2,3-b]pyrano[3,2-f]quinoline carrying a gem-dimethyl group at position 3 as well as two methoxy substituents at positions 5 and 11. It has the role of plant metabolite. It is also related to or classified as quinoline alkaloid, aromatic ether, organic heterotetracyclic compound.
The molecule <smiles>CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C</smiles> is a carbamate ester, a member of 1-benzofurans and an ethyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
The molecule <smiles>CC1(C)CC(CCCl)C(=O)O1</smiles> is A butan-4-olide having a 2-chloroethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organochlorine compound . It is also related to or classified as butan-4-olide.
The molecule <smiles>OC(=O)c1ccc2C(=O)C3=C(NCCS3(=O)=O)C(=O)c2n1</smiles> is an organic heterotricyclic compound,  that is 3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-5,10 dione S,S-dioxide substituted at position 7 by a carboxyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has the role of metabolite. It has the role of anti-inflammatory agent. It is also related to or classified as alkaloid .    It is also related to or classified as sulfone . It is also related to or classified as monocarboxylic acid, p-quinones, organic heterotricyclic compound.
The molecule <smiles>C=CC#Cc1ccc(s1)-c1cccs1</smiles> is A member of the class of  2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5. It has the role of plant metabolite. It is also related to or classified as 2,2'-bithiophenes, enyne.
The molecule <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is (3-fluorophenyl)-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 18:1 in which the acyl group is at position 1 is elaidoyl [(9E)-octadec-9-enoyl] and the hydoxy group at position 2 is unsubstituted. It has a role as an epitope.
The molecule <smiles>C(CC(=O)[O-])C(=O)C(=O)[O-]</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).
The molecule <smiles>[C@]12([C@](C([C@@H](O)CC1)(C)C)(C[C@H](O)[C@@]3([C@@]2(CC\C(\[C@@H]3C)=C/C(OCCN(C)C)=O)[H])[H])[H])C</smiles> is A tricyclic diterpenoid that is is isolated from several plant species including Erythrophleum guineense and Erythrophleum ivorense. It is toxic with a digitalis like effect on the heart and a strong local anesthetic action. It has the role of local anaesthetic. It has the role of cardiotonic drug. It has the role of antiseptic drug. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It has the role of plant metabolite. It is also related to or classified as diol .  It is also related to or classified as enoate ester . It is also related to or classified as tertiary amino compound, tricyclic diterpenoid.
The molecule <smiles>C[C@H](CCC(C(C)C)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(CCC(=O)C4)C)O)O)C</smiles> is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose. It is a conjugate acid of ADP-L-glycero-beta-D-manno-heptose(2-). It is also related to or classified as ADP-L-glycero-D-manno-heptose .
The molecule <smiles>COc1c(ccc(O)c1C(=O)c1c(O)cc(C)cc1C1OC(=O)c2c(Oc3c(O)cc(C)cc3C1O)ccc(C(CC(C)C)OC(C)=O)c2OC)C(O)CC(C)C</smiles> is A dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It has the role of Penicillium metabolite.  It is also related to or classified as lactone .   It is also related to or classified as secondary alcohol . It is also related to or classified as acetate ester . It is also related to or classified as benzophenones, polyphenol, aromatic ether, dibenzodioxonine.
The molecule <smiles>S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5</smiles> is A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. It has the role of bone density conservation agent. It has the role of estrogen receptor modulator. It has the role of estrogen antagonist. It is also related to or classified as phenols . It is also related to or classified as 1-benzothiophenes, N-oxyethylpiperidine, aromatic ketone.
The molecule <smiles>O1C(OC(C(O)C2=CC=CC=C2)C3=CC=CC=C3)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-(2-hydroxy-1,2-diphenylethoxy)oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\\C=C/CCCCC</smiles> is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (10Z,12Z)-octadecadienoyl respectively It has a role as a mouse metabolite. It derives from a dihomolinoleic acid and an octadecanoic acid.
The molecule <smiles>O=C1OC(C=CC(=CC(CC=CC(=CC(C(=O)C(C(O)C(CC(=CC(=O)O)C)C)C)CO)C)C)C)C(C)C=C1</smiles> is Kazusamycin B. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F</smiles> is (8S,9S,10R)-9-[4-(1-cyclohexenyl)phenyl]-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1</smiles> is A diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. Its functional parent is aconitane. It is also related to or classified as diterpenoid .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C=4C(OC)=CC(OC)=C(OC)C4)=C2)CO</smiles> is Caviunin 7-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC1=CCC(=C(C)C)CC1</smiles> is a p-menthadiene with double bonds at positions 1 and 4(8). It has a role as a sedative, an insect repellent, a plant metabolite and a volatile oil component.
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(CCC(=O)C4)C)O)O)C</smiles> is a 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a 12alpha-hydroxy steroid, a dihydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate.
The molecule <smiles>CC(=O)NN</smiles> is A carbohydrazide that is hydrazine in which one of the hydrogens is replaced by an acetyl group. It has the role of drug metabolite. It is also related to or classified as carbohydrazide .
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a conjugate acid of heptosyl-(KDO)2-lipid A(6-).  It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3C(O)C(OC(=O)c12)c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(CC(C)C)OC(C)=O</smiles> is A dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It is one of the 8 possible diastereomers of AS-186c. However the exact stereochemistry of the compound is unknown. It has the role of antimicrobial agent. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It has the role of Penicillium metabolite.  It is also related to or classified as lactone .   It is also related to or classified as acetate ester . It is also related to or classified as benzophenones, polyphenol, aromatic ether, dibenzodioxonine.