mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C12=C3N(C=C(C(O)=O)C1=O)NCOC3=C(N4CCN(CC4)C)C(F)=C2</smiles> is A fluoroquinolone antibiotic that is 7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline substituted at positions 6, 9 and 10 by carboxy, fluoro and 4-methylpiperazin-1-yl groups, respectively. A synthetic, broad spectrum bactericidal agent, it is used in veterinary medicine, although its mechanism of action is not thoroughly understood. It has the role of antibacterial drug.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as monocarboxylic acid, N-alkylpiperazine, fluoroquinolone antibiotic.
The molecule <smiles>[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\C(CC)O)O1</smiles> is an icosanoid anion that is the conjugate base of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, icosanoid anion.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3. It is a conjugate base of an all-trans-decaprenyl diphosphate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C</smiles> is A  triterpenoid that is decahydronaphthalene substituted by methyl groups at positions 1, 1, 4a and 6, hydroxy groups at positions 2 and 6 and a (6E,10E)-2,6,10-trimethyltrideca-2,6,10-trien-13-yl group at position 5. Isolated from resinous exudate of Pistacia lentiscus and Commiphora mukul, it exhibits cytotoxicity towards prostrate cancers. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as triterpenoid . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>C(C(CCC)C)(CCCC(C)C)C</smiles> is A branched alkane consisting of decane bearing three methyl substituents at positions 2, 6 and 7. It is also related to or classified as alkane .
The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)O)O</smiles> is a carnitinium that is the conjugate acid of (R)-carnitine. It is a conjugate acid of a (R)-carnitine. It is an enantiomer of a (S)-carnitinium.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(CC(C)C)C=O</smiles> is A  dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as aldehyde . It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as dicarboxylic acid diamide.
The molecule <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](O[C@H]2O[C@@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C\C</smiles> is Paulomycin B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C(COP(=O)(O)O)N</smiles> is the ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain. It has a role as a human metabolite, an algal metabolite and a mouse metabolite. It is a phosphoethanolamine and a primary amino compound. It is a conjugate acid of an O-phosphonatoethanaminium(1-).
The molecule <smiles>C=1(C=CC=CC1)CC(C)N</smiles> is A primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group. It is also related to or classified as primary amine .
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(C=O)C(C)C</smiles> is A dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as aldehyde . It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as dicarboxylic acid diamide.
The molecule <smiles>Cc1ncc(cc1O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC(=C(C(=C1)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-isoconazole and nitric acid. It contains a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole nitrate.
The molecule <smiles>Oc1ccc2c(c1)occ(O)c2=O</smiles> is 3,7-dihydroxychromen-4-one. It has the role of metabolite. It is also related to or classified as chromones.
The molecule <smiles>[O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is dicarboxylate anion of N(2)-malonyl-D-tryptophan. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C(C1=CC2=C(C=C1)OCO2)C(NCC)C</smiles> is A secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. It is also related to or classified as benzodioxoles, secondary amino compound.
The molecule <smiles>COC1=C(C=C(C=C1)/C=C/CO)OC</smiles> is a primary alcohol that is cinnamyl alcohol substituted by methoxy groups at positions 3' and 4' respectively. It is a dimethoxybenzene and a primary alcohol. It derives from an (E)-cinnamyl alcohol.
The molecule <smiles>Oc1ccc-2c(OCC(=O)Cc3cc(O)c(O)cc-23)c1</smiles> is protosappanin A. It has the role of metabolite. It is also related to or classified as catechols .
The molecule <smiles>CSC(=O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as thioester . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3S2=O</smiles> is a member of the class of dibenzothiophenes that is the 5-oxo derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene.
The molecule <smiles>Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1</smiles> is A  homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by hydroxy groups at positions 3 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoisomer). It has been isolated from Caesalpinia sappan. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as polyphenol, homoisoflavonoid.
The molecule <smiles>C1C(O[Fe]2OC(CN1CC(O2)=O)=O)=O</smiles> is an iron chelate resulting from the combination of equimolar amounts of iron(3+) and nitrilotriacetate(3-). It has the role of mutagen. It has the role of carcinogenic agent. It is also related to or classified as iron chelate.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)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)CO)O)O)O</smiles> is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
The molecule <smiles>CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O</smiles> is A thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound . It is also related to or classified as pyridines, thienothiazine, heteroaryl hydroxy compound.
The molecule <smiles>[H][C@@]12OC(C)(C)O[C@@]1(COc1cc(O)ccc21)Cc1ccc(O)c(O)c1</smiles> is Isopropylidene derivative of sappanol. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>C([C@@H](C)C1=CC=C(C=C1)N2C(CCC2)=O)(NC3=NNC(=C3)C4CC4)=O</smiles> is A carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .   It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as pyrazoles, cyclopropanes.
The molecule <smiles>C([C@@H](CO)O)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer). It is a 2-oxo monocarboxylic acid, a ketoaldonic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a pentonic acid. It derives from a D-arabinonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-arabinonate. It is an enantiomer of a 2-dehydro-3-deoxy-L-arabinonic acid.
The molecule <smiles>COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C</smiles> is Mibefradil. It has the role of T-type calcium channel blocker. It is also related to or classified as tetralins.
The molecule <smiles>OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O</smiles> is A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS. It has the role of geroprotector. It has the role of antimetabolite. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor. It is also related to or classified as purine 2',3'-dideoxyribonucleoside.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2([C@H](O)C1)C)[H])[H])[H]</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-estradiol 3-glucosiduronic acid.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)C</smiles> is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-pentaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-pentaprenyl diphosphate.
The molecule <smiles>[O-]C(=O)CN(CC([O-])=O)CC([O-])=O</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of nitrilotriacetic acid. It is also related to or classified as tricarboxylic acid trianion, NTA.
The molecule <smiles>Oc1ccc2C(=O)[C@H](Cc3ccc(O)c(O)c3)COc2c1</smiles> is A  homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by a hydroxy group at position 7 and a (3,4-dihydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoiosmer). it has been isolated from Caesalpinia sappan. It has the role of plant metabolite. It is also related to or classified as polyphenol, homoisoflavonoid.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)CCC(=O)[O-]</smiles> is the conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid. It derives from a propionate. It is a conjugate base of a 3-(2,3-dihydroxyphenyl)propanoic acid.
The molecule <smiles>O[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1</smiles> is A  homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4R-stereoisomer). It has been isolated from Caesalpinia sappan. It has the role of plant metabolite. It is also related to or classified as polyphenol, homoisoflavonoid.
The molecule <smiles>CN(C)CCOC(=O)[C@H](C1=CC=CC=C1)C2(CCCC2)O.Cl</smiles> is the hydrochloride salt of (R)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (R)-cyclopentolate. It is an enantiomer of a (S)-cyclopentolate hydrochloride.
The molecule <smiles>N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the pyranose form of D-glucosamine 6-phosphate. It is a conjugate acid of 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-). It is also related to or classified as D-glucosamine 6-phosphate.
The molecule <smiles>O[C@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1</smiles> is A homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4S-stereoisomer). It has been isolated from Caesalpinia sappan. It has the role of plant metabolite. It is also related to or classified as polyphenol, homoisoflavonoid.
The molecule <smiles>CCC(C)NC1=NC(=NC(=N1)NCC)Cl</smiles> is a diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.
The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12</smiles> is zwitterionic form of L-lupinic acid having an anionic carboxy group and a protonated nitrogen. It is a conjugate acid of L-lupinate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C=12C(=CC(O)=CC1)OC[C@]3(C2=C4C(C3)=CC(=O)C(=C4)O)O</smiles> is A organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has the role of antioxidant. It has the role of biological pigment. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It has the role of histological dye. It has the role of EC 3.4.24.24 (gelatinase A) inhibitor. It is also related to or classified as tertiary alcohol . It is also related to or classified as enol . It is also related to or classified as phenols .  It is also related to or classified as quinomethanes . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C[C@H]([NH3+])CC(=O)CC([O-])=O</smiles> is zwitterionic form of (5S)-5-amino-3-oxohexanoic acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2</smiles> is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a uracil.
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CO)O</smiles> is Inosamycin C. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>O[C@H]1COc2cc(O)ccc2C1=O</smiles> is (S)-3,7-dihydroxychroman-4-one. It has the role of metabolite. It is also related to or classified as chromones.
The molecule <smiles>C1(C(NC(C1[NH3+])=O)CC=2C=CC(=CC2)O)(C)C</smiles> is A primary ammonium ion that is the conjugate acid of  3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)O)O)O</smiles> is the branched decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages.
The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O</smiles> is A precorrin carboxylic acid anion that is the hexaanionic form of precorrin-3B. It is a conjugate acid of precorrin-3B(7-). It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC(=N2)[C@@H](C)NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC1=O</smiles> is Grassypeptolide G. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a dTDP-D-fucose in which the anomeric centre of the fucose fragment has alpha-configuration. It derives from an alpha-D-fucose. It is a conjugate acid of a dTDP-alpha-D-fucose(2-).
The molecule <smiles>CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2)C(C)C</smiles> is Grassypeptolide F. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>[NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is A 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate in which the anomeric centre has alpha-configuration. It is also related to or classified as 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-) .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
The molecule <smiles>CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O</smiles> is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3, 11 and 14 respectively by oxo, hydroxy and methoxy groups. It is found in Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, an aromatic ether, a cyclic ketone and a carbotricyclic compound.
The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O</smiles> is Dolastatin 12. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an ADP-aldose having ribose as the aldose fragment. It is a conjugate acid of D-ribofuranosyl-ADP(2-). It is also related to or classified as ADP-aldose .
The molecule <smiles>C[C@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O</smiles> is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has a role as an anti-inflammatory agent and an immunomodulator. It is an enantiomer of a (S)-lisofylline.
The molecule <smiles>[C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](CC)O)O1</smiles> is A polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional (18R)-hydroxy and (5S,6S)-epoxy groups. It has the role of human xenobiotic metabolite. It has the role of human blood serum metabolite. It is a conjugate acid of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as icosanoid . It is also related to or classified as hydroxy polyunsaturated fatty acid, epoxy fatty acid.
The molecule <smiles>CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC</smiles> is Ibu-epidemethoxylyngbyastatin 3. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O</smiles> is an amino octasaccharide comprising four D-GlcNS(6S) residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is also related to or classified as oligosaccharide sulfate, carbohydrate acid derivative, amino octasaccharide.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of one thymidine, one deoxyguanidine and two deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGC.