mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C(=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)O)OC)O</smiles> is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2', 4' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a polyphenol and a member of methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0).
The molecule <smiles>C1=CC2=C(C=C1O)C3=CC(=C(C=C3O2)O)Cl</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 8 and hydroxy groups at position 2 and 7. It is a member of dibenzofurans, an organochlorine compound and a polyphenol. It derives from a hydride of a dibenzofuran.
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)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.
The molecule <smiles>CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A carboxylic ester that is the methyl ester of (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has the role of bacterial metabolite. It is a conjugate acid of aklaviketone(1-). It is also related to or classified as methyl ester .   It is also related to or classified as tertiary alcohol . It is also related to or classified as p-quinones, polyphenol, carbopolycyclic compound, tetracenomycin, tetracenequinones.
The molecule <smiles>OC1(C2=C(C3=C4C1=NC=CC4=CC(OC)=C3)C=CC(OC)=C2OC)C</smiles> is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as polyether . It is also related to or classified as aporphine alkaloid, aromatic ether.
The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, an adenosine A1 receptor antagonist, an anti-inflammatory agent, an antioxidant and a hypoglycemic agent. It is a flavone C-glycoside, a monosaccharide derivative, a polyphenol, a monomethoxyflavone and a dihydroxyflavone. It derives from an apigenin.
The molecule <smiles>CC(=O)N[C@H](CCSC)C(=O)[O-]</smiles> is a D-alpha-amino acid anion resulting from the removal of the proton from the carboxy group of N-acetyl-D-methionine. It is a conjugate base of a N-acetyl-D-methionine. It is an enantiomer of a N-acetyl-L-methionine(1-).
The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and prenyl groups at positions 8 and 2'. Isolated from Dendrolobium lanceolatum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>Cl.BrC=1C=C2C(N(C(=O)C2NC(=O)C)CCN3CCOCC3)=CC1</smiles> is N-[5-Bromo-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydron;chloride. It has the role of anticoronaviral agent. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>OC(CCCCCCCCCCCCCC(=O)CCCCC/C=C/C(O)CCCC#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> is Fulvyne D.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)OP(=O)(O)O)C(=O)O)O)O</smiles> is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)[NH3+])O)O)OP(=O)([O-])[O-]</smiles> is conjugate base of 5-phospho-beta-D-ribosylamine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-phospho-beta-D-ribosylamine.
The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)NCCCCCCNC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(=O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine.
The molecule <smiles>C(CN)[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group. It derives from a butyrate. It is a conjugate base of a L-2,4-diaminobutyric acid.
The molecule <smiles>[H]C(C=C([H])C1=Nc2ccc(cc2C1(C)C)S(O)(=O)=O)=CC([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O</smiles> is A C5-cyanine dye having differentially-substituted 2-indolyl units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye.
The molecule <smiles>OC(=O)CCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has the role of human metabolite. It is a conjugate acid of suberate. It is a conjugate acid of suberate(2-). It is also related to or classified as dicarboxylic fatty acid, alpha,omega-dicarboxylic acid.
The molecule <smiles>C1=CC(=C(C=C1C=O)C(=O)O)O</smiles> is a monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group respectively. It is a member of benzaldehydes, a monohydroxybenzoic acid and a member of phenols. It derives from a salicylic acid.
The molecule <smiles>N1C=CN=Cc2ccccc12</smiles> is 1,4-benzodiazepine. It is also related to or classified as benzodiazepine, mancude organic heterobicyclic parent.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C</smiles> is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4', a 3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as a plant metabolite. It derives from a hydride of a (R)-isoflavan.
The molecule <smiles>C[C@H](C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl</smiles> is a 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide that has R-configuration. It is an inhibitor of acetyl-coenzyme A carboxylase (ACCase) and a postemergence herbicide which exhibits high control efficacy against sensitive weeds, especially Echinochloa crus-galli in paddy fields. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-metamifop.
The molecule <smiles>[H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> is A dicarboxylic acid monoamide obtained by the formal condensation of amino group of L-glutamic 5-semialdehyde with one of the carboxy groups of succinic acid. It has the role of Escherichia coli metabolite. Its functional parent is succinic acid. Its functional parent is L-glutamic 5-semialdehyde. It is a conjugate acid of N-succinyl-L-glutamic 5-semialdehyde(2-). It is also related to or classified as glutamic semialdehyde, dicarboxylic acid monoamide.
The molecule <smiles>CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CC[NH3+]</smiles> is an organic cation that is the conjugate acid of 5-nonyloxytryptamine, arising from selective protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-nonyloxytryptamine.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> is Fulvyne E.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid.
The molecule <smiles>C(=O)[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O</smiles> is an iduronate that is the conjugate base of aldehydo-L-iduronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an aldehydo-L-iduronic acid.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC.[Cl-]</smiles> is the hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. It has a role as a local anaesthetic and a central nervous system stimulant. It contains a cocaine(1+).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide that is an pentasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->3)], and a branched beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](OC)[C@@H](O)CC([C@@H]6C5)=O)C3=O)=O</smiles> is Epicoccin U.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[Mo+2]=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of MoO2-molybdopterin cofactor. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a MoO2-molybdopterin cofactor.
The molecule <smiles>O[Sb](=O)(O)[O-]</smiles> is a monovalent inorganic anion that consists of antimonic acid where one of the three OH groups has been deprotonated. It is an antimony oxoanion and a monovalent inorganic anion. It is a conjugate base of an antimonic acid. It is a conjugate acid of an antimonate(2-).
The molecule <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC([O-])=O</smiles> is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of 2-hydroxyglutaryl-CoA. Major structure at pH 7.3 (Marvin 6.2.0). It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino ologosaccharide that is an amino undecasaccharide consisting of a linear heptasaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->3), (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue proximal to the reducing end also carries an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminic acid unit via a (2->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino oligosaccharide.
The molecule <smiles>C1=CC2=C(C=C1N)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O</smiles> is a primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. It derives from a fluorescein.
The molecule <smiles>CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19R,20S)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClC=1C=C(N2C(=O)C3C(C2=O)CCC(C3)C)C(OC(=O)C=4OC=CC4)=CC1</smiles> is 4-Chloro-2-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-furoate. It has the role of anticoronaviral agent. It is also related to or classified as pyrrolidines.
The molecule <smiles>C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)(O)O)/C)CCCC(C)C</smiles> is a polyprenol phosphate that is the monophosphate derivative of phytol. It derives from a phytol. It is a conjugate acid of a phytyl phosphate(2-).
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate).
The molecule <smiles>CCC(=O)OP(=O)(O)O</smiles> is the phosphate ester of propanoic acid. It has a role as an Escherichia coli metabolite. It derives from a propionic acid. It is a conjugate acid of a propanoyl phosphate(2-).
The molecule <smiles>[Cr+3]</smiles> is chromium(3+). It has the role of environmental contaminant. It is also related to or classified as monoatomic trication . It is also related to or classified as chromium cation.
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)NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3OP(=O)(O)OC[C@H](C(=O)O)OC/C=C(\\C)/CC/C=C/C(C)(C)CCC(=C)C/C=C(\\C)/CCC=C(C)C)C(=O)O)(C)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(CCC6=O)O)O)O)O</smiles> is a glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage. It has a role as an antimicrobial agent.
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[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(C[C@H]([C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)C)O)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)CO)O)O)O</smiles> is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.
The molecule <smiles>Br/C=C\C#CCCCCCCCC/C=C/CCCC(=O)O</smiles> is 18-bromo-(5E,17Z)-octadeca-5,7-diene-15-ynoic acid methyl ester. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@H](CCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (14R)-14-hydroxypentadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (14R)-14-hydroxypentadecanoic acid.
The molecule <smiles>OC(CCCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C#CC(O)=O</smiles> is Fulvyne F.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid.
The molecule <smiles>CN(CC1=C(C=CC=C1Cl)Cl)C(CC2=CC3=C(C=C2)N=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(=O)O</smiles> is an alanine derivative that is alanine substituted by a methyl and a 2,6-dichlorobenzyl group at N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic alpha-amino acid and a tertiary amino compound. It contains a 2,6-dichlorobenzoyl group.
The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O</smiles> is a C20-gibberellin with a heteropentacyclic skeleton that incorporates a lactone moiety. It has a role as a plant metabolite. It is a C20-gibberellin, a lactone and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A44(1-).
The molecule <smiles>C1=CC=C2C(=C1)C=NC3=CC=CC=C23</smiles> is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene, a member of phenanthridines and an azaarene.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO</smiles> is 3-(2,4-dimethoxyphenyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Clc1[nH]cc[nH+]1</smiles> is an imidazolium ion having a chloro substituent at the 2-position. It is a conjugate acid of 2-chloroimidazole. It is also related to or classified as imidazolium ion.
The molecule <smiles>CC(N(CCSP(OCC)(=O)C)C(C)C)C</smiles> is A organic thiophosphate that is the ethyl ester of S-{2-[di(propan-2-yl)amino]ethyl} O hydrogen methylphosphonothioate. A toxic nerve agent used in chemical warfare. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of neurotoxin. It is also related to or classified as organic thiophosphate, tertiary amino compound.
The molecule <smiles>C/C/1=C\\CC[C@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)O</smiles> is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a diol.
The molecule <smiles>NC(Cc1c[nH]c2cccc(O)c12)C(O)=O</smiles> is A hydroxytryptophan substituted by a hydroxy group at position 4 on the indole ring. It has the role of human urinary metabolite. It is also related to or classified as hydroxytryptophan.
The molecule <smiles>C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C(O)=C(C([C@@]4(O)C3=O)=O)C(N)=O)N(C)C)[H])([C@]2(C)O)[H])O)=O)O</smiles> is A member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline. It has the role of bacterial xenobiotic metabolite. Its functional parent is tetracycline. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines.
The molecule <smiles>C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is Carnosifloside III.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.