mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1COC([C@@]2([C@@H](C)[C@@H](C[C@]12[H])O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[H])=O</smiles> is A terpene glycoside that is beta-D-glucopyranose in which the hydrogen of the hydroxy group at position 1R is replaced by a (4R,4aR,6R,7R,7aS)-4,7-dimethyl-1-oxooctahydrocyclopenta[c]pyran-6-yl group. It is a plant metabolite isolated from Nepeta cataria. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as organic heterobicyclic compound, iridoid monoterpenoid, terpene glycoside.
The molecule <smiles>C(C(CC(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate.
The molecule <smiles>N[C@@H](C[NH3+])C([O-])=O</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-L-alanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O.Cl</smiles> is a hydrochloride obtained by combining equimolar amounts of levobunolol and hydrochloric acid. A non-selective beta-adrenergic antagonist used for treatment of glaucoma. It has a role as a beta-adrenergic antagonist and an antiglaucoma drug. It contains a levobunolol(1+).
The molecule <smiles>Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> is Pretrichodermamide F. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\C/C=C\\CCCCCO)O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-), an omega-hydroxy fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA.
The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=C(C=C6)O)C1</smiles> is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a member of phenols.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C\\C(=O)O)O</smiles> is a ferulic acid consisting of cis-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as a platelet aggregation inhibitor and a plant metabolite. It derives from a cis-cinnamic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as tetradecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a tetradecanoic acid.
The molecule <smiles>CC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]3[C@H]2COC4=C3C=CC(=C4CC=C(C)C)O</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and prenyl groups at positions 4 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.
The molecule <smiles>C1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is a member of nitrobenzenes and a nitroarene.
The molecule <smiles>OC(=O)CNC(=O)CNC(=O)CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A tripeptide consisting of betaAlaGlyGly with a 2,4,6-trinitrophenyl) substituent on the nitrogen of beta-alanine. It is also related to or classified as tripeptide .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)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)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc and an alpha-D-Galp-(1->4)-beta-D-Galp.
The molecule <smiles>C1CC2OC2CC1C1CO1</smiles> is the diepoxide of 4-vinylcyclohexene. It has the role of carcinogenic agent. It is also related to or classified as epoxide .
The molecule <smiles>CC1(CC(=O)C2=C(O1)C=C(C3=C2C=C(C=C3O)O)[O-])O</smiles> is an organic anion that is the conjugate base of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one, arising from the deprotonation of the hydroxy group at position 6; major species at pH 7.3. It is an organic anion and a naphtho-gamma-pyrone. It is a conjugate base of a 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one.
The molecule <smiles>[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O</smiles> is an organobromine compound that is bromobenzene substituted at C-2 and -4 with nitro groups.  It is also related to or classified as organobromine compound . It is also related to or classified as C-nitro compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)[O-]</smiles> is a very long-chain fatty acid anion that is the conjugate base of dihydroxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a very long-chain fatty acid anion, a branched-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a dihydroxy mycolic acid.
The molecule <smiles>C(\N)(/NCC=C(C)C)=N\CCCC(O)=O</smiles> is 4-[(E)-{amino[(3-methylbut-2-en-1-yl)amino]methylidene}amino]butanoic acid. Its functional parent is gamma-amino acid. Its functional parent is isoprene. Its functional parent is 4-guanidinobutyric acid. It is also related to or classified as guanidines.
The molecule <smiles>OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O</smiles> is A tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen. It is also related to or classified as tripeptide . It is also related to or classified as 2-nitrophenols.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)OO)O</smiles> is a hydroperoxy fatty acid that is (4Z,8E,10Z,13Z,15E,19Z)-docosa-4,8,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 7S-position and a hydroxy group at the 17R-position. It is an intermediate involved in the resolvin D1 biosynthesis pathway. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and a hydroperoxy fatty acid.
The molecule <smiles>O=C(O)/C=C/C=C/C1=C(C=C[C@@H]2[C@@H]1[C@@H](C[C@](C2)(O)C)C)C</smiles> is Tanzawaic acid L. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C/C(=C(\\C)/C(=O)O)/C(=O)O</smiles> is a dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group. It derives from a maleic acid. It is a conjugate acid of a dimethylmaleate(2-).
The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35</smiles> is an azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine. It has a role as a parasympatholytic, a H1-receptor antagonist and a muscarinic antagonist. It is an azabicycloalkane and an ether. It derives from a tropine.
The molecule <smiles>C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(O)=O)C)F</smiles> is an aromatic ether that is (R)-lactic acid in which the hydroxy group at position 2 has been converted to the corresponding p-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl ether. It is the parent acid of the herbicide clodinafop-propargyl. It has the role of phenoxy herbicide. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor.    It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid, pyridines, aromatic ether.
The molecule <smiles>O=C1C=C(O[C@]23[C@]1(O2)[C@H](O)C=4C(O)=CC(=CC4[C@@H]3O)OC)C</smiles> is Epoxyroubetaoeone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)C=C[C@@H]([C@H]([C@@H]5O4)O)O)=O</smiles> is Pretrichodermamide E. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)OC3=CC(=C(C(=C3)O)C(=O)O)CCC)CCC</smiles> is a benzoate ester obtained by the formal condensation of the hydroxy group at position 4 of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the carboxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a member of resorcinols, a benzoate ester and a monohydroxybenzoic acid. It derives from an olivetolic acid.
The molecule <smiles>NCCCC[C@H](N)CC(O)=O</smiles> is A diamino acid that is heptanoic acid substituted by amino groups at positions 3 and 7 respectively (the 3S stereoisomer). Its functional parent is heptanoic acid. It is also related to or classified as beta-amino acid, diamino acid.
The molecule <smiles>[O-]C(CNC([C@H](CSSC[C@@H](C(NCC(=O)[O-])=O)[NH3+])[NH3+])=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as Cys-Gly disulfide dizwitterion .
The molecule <smiles>COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC</smiles> is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-hydroxy substituent. Its functional parent is trimethoprim. It is also related to or classified as aminopyrimidine, hydroxypyrimidine.
The molecule <smiles>C1=CC=C(C=C1)N2C=NC(=O)N2</smiles> is a member of triazoles and a heteroaryl hydroxy compound. It is a tautomer of a 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.
The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C=C)C)C=C)C)C)CCC(=O)[O-])/NC1=O)CCC(=O)[O-]</smiles> is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 15-oxo-beta-bilirubin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 15-oxo-beta-bilirubin.
The molecule <smiles>[C@@H]1(N2C(N=C(C=C2)N)=O)O[C@H]3[C@H]([C@H]1O)OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O</smiles> is A cyclic pyrimidine dinucleotide that consists of CMP and UMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is also related to or classified as cyclic pyrimidine dinucleotide.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC(=O)C)O)O</smiles> is a glucan derivative obtained through the esterification of cellulose by acetic anhydride or acetic acid, resulting in the substitution of some of the hydroxy groups of cellulose by acetyl groups. It is used in a variety of applications including base material for photographic film, clothing, membrane filters, coatings, food packaging, and as a frame material for eyeglasses. It is a glucan derivative and an acetate ester.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=O)NC(=N3)N)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5OP(=O)(OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O)[O-])O</smiles> is A cyclic trinucleotide that consists of two AMP and one GMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is also related to or classified as cyclic compound.
The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)C(O)=O)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly with a (p-carboxyphenyl)diazenyl substituent at the 3-position on the tyrosine phenyl ring. It is also related to or classified as tripeptide . It is also related to or classified as monoazo compound.
The molecule <smiles>COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of ferulic acid with one of the hydroxy groups of tartaric acid. It is an aromatic ether, a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It derives from a 2,3-dihydroxybutanedioic acid.
The molecule <smiles>OS(=O)(=O)c1ccc(cc1)\N=N\c1ccccc1</smiles> is azobenzene carrying a single sulfonate substituent at the para-position. It is a conjugate acid of p-azobenzenesulfonate. It is also related to or classified as azobenzenes . It is also related to or classified as arenesulfonic acid.
The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6</smiles> is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has a role as a plant metabolite. It is a diterpene alkaloid, a terpene alkaloid fundamental parent, an organic heterohexacyclic compound and a secondary alcohol.
The molecule <smiles>[C@H]1(O[C@H]2[C@H]([C@H]1O)OP([O-])(OC[C@H]3O[C@@H](N4C=CC(NC4=O)=O)[C@@H]([C@@H]3OP([O-])(=O)OC2)O)=O)N5C=NC6=C5N=CN=C6N</smiles> is A cyclic dinucleotide that consists of UMP and AMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)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)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a high-mannose oligosaccharide and an amino nonasaccharide that is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which position 2 of the alpha-D-mannopyranosyl group at the end of the shortest branch from the chitobiose moiety has been converted to the corresponding alpha-D-mannopyranoside. It is a high-mannose oligosaccharide and an amino nonasaccharide. It derives from an alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC([O-])=O</smiles> is conjugate base of N-arachidonoylglycine. It has the role of human metabolite. It is also related to or classified as N-(fatty acyl)-glycine(1-) . It is also related to or classified as N-acylglycinate .
The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)[C@H]2C6=COC=C6)C)OC(=O)C7=CC=CC=C7)(C)C)C</smiles> is a limonoid that is epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a benzoate ester, a cyclic terpene ketone, a member of furans, a limonoid, a pentacyclic triterpenoid, a 3-oxo-Delta(1) steroid and an epoxy steroid. It derives from an epoxyazadiradione.
The molecule <smiles>O=C1C=C[C@@]2([C@]34OC(=O)[C@@](C3)(C)[C@]56[C@]4(CC(C)=C[C@H]5C(=O)OC6)CC[C@H]2C1(C)C)C</smiles> is Emeridone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1O)OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O</smiles> is A cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is also related to or classified as cyclic pyrimidine dinucleotide, organophosphate oxoanion.
The molecule <smiles>[H]ON=O</smiles> is nitrous acid. It is a conjugate acid of nitrite. It is also related to or classified as nitrogen oxoacid.
The molecule <smiles>CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O</smiles> is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->3)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 2,3-diacyl-sn-glycerol where oleoyl and linoleoyl form the 2- and 3-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-2-oleoyl-sn-glycerol.
The molecule <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)C=C[C@H]([C@H]([C@@H]5O4)O)O)=O</smiles> is Pretrichodermamide D. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCC(C(=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)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyoctanoyl-CoA; major species at pH 7.3. It derives from an octanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyoctanoyl-CoA.
The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCCN6CCOCC6)O[C@H]3[C@H](C=C4)O</smiles> is a morphinane alkaloid that is a derivative of morphine with a 2-morpholinoethyl group at the 3-position. It has a role as an antitussive, an opioid analgesic, a mu-opioid receptor agonist and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid.
The molecule <smiles>O=C1O[C@H]2[C@H](O[C@@H](C2)C)C=3C1=C(O)C4=C(O)C(C5=C(O)C6=C(O)C=7C(=O)O[C@@H]8C[C@H](O[C@@H]8C7C=C6C=C5OC)C)=C(OC)C=C4C3</smiles> is Lichenicolin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of flucloxacillin by the epsilon-amino group of the L-lysine molecule. It contains a flucloxacilloyl group. It derives from a flucloxacillin.
The molecule <smiles>[O-]S(=O)(=O)c1ccc(cc1)\N=N\c1ccccc1</smiles> is A benzenesulfonate that is the conjugate base of p-azobenzenesulfonic acid. It is also related to or classified as benzenesulfonates .
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\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)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@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OP(=O)(O)OC)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho polysaccharide that consists of the polysaccharide 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(3-).
The molecule <smiles>O1C([C@H](OC(=O)C)[C@H](OC(=O)C)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2OC)C5=CC(O)=C(O)C=C5)C</smiles> is Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CC/C=C(/C)\\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C</smiles> is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has a role as a metabolite, an antineoplastic agent and a HIV-1 reverse transcriptase inhibitor. It is a tetracyclic triterpenoid and a dicarboxylic acid.
The molecule <smiles>O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(O)=C(O)C=C1</smiles> is 15-HETE-DA. Its functional parent is dopamine. It is also related to or classified as carboxamide .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCCCCC(=O)NN)OC)O)O</smiles> is a glycoside consisting of an alpha-L-rhamnosyl residue glycosidically linked to an 8-hydrazinocarbonyloctyl group and which carries at O-2 a methyl substituent. It is a glycoside and a carbohydrazide. It derives from an alpha-L-rhamnopyranose.
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)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)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)/C(=C/C)/C)O)OC(=O)[C@@H](C)CC)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7O1)C)O)O)CO)O)CO)O)O</smiles> is a resin glycoside that is the hexasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a hexasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid.
The molecule <smiles>CCCc1nn(C)c(C(N)=O)c1N</smiles> is A multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyrazoles.