mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCOC(=O)C1=CC(NCC2=CC=CC=C2)=C(NC2CCCCC2)C=C1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 3-(benzylamino)-4-(cyclohexylamino)benzoic acid with ethanol. It is a potent inhibitor of ferroptosis induced by erastin in HT-1080 human fibrosarcoma cells (EC50 = 6 nM). It has the role of ferroptosis inhibitor. Its functional parent is ferrostatin-1. It is also related to or classified as diamine . It is also related to or classified as ethyl ester . It is also related to or classified as substituted aniline, secondary amino compound.
The molecule <smiles>CCC(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O</smiles> is a leukotriene anion that is the conjugate base of 18-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 18-hydroxyleukotriene B4.
The molecule <smiles>C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCC[NH+](C)C</smiles> is an ammonium ion derivative that is the conjugate acid of cinanserin, obtained by the protonation of the tertiary amino group. It is the major microspecies at pH 7.3. It is a conjugate acid of cinanserin. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O)NC(=O)C</smiles> is A branched amino pentasaccharide comprising a linear chain of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosaminyl residues, linked (2->3), (1->4) and (1->3) respectively, with an alpha-L-fucosyl residue linked to the N-acetyl-beta-D-glucosaminyl residue. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl</smiles> is a C-nitro compound that is nitrobenzene in which the four hydrogens located ortho- and para- to the nitro group have been replaced by chlorines. A fungicide used to control dry rot, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a C-nitro compound, a tetrachlorobenzene and an aromatic fungicide. It derives from a 1,2,4,5-tetrachlorobenzene.
The molecule <smiles>O=C/1N[C@@H](C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is (+)-neoechinulin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O</smiles> is conjugate base of 4-(phosphonooxy)-L-threonine. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Cn1sccc1=O</smiles> is A 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of antifouling biocide. It is also related to or classified as 1,2-thiazoles.
The molecule <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1[NH+](C)CC[C@@]23c45</smiles> is the conjugate acid of morphine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of morphine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@H]1O[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](NC(C)=O)[C@@H](O)C1=O</smiles> is A UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue. Its functional parent is UDP-D-glucosamine. It is a conjugate acid of UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-). It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as UDP-amino sugar.
The molecule <smiles>CC(=O)NC1=CC(=O)[C@]2([C@@H]([C@H]1O)O2)CO</smiles> is a member of the class of cyclohexenones that is (1R,5S,6R)-4-amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one in which one of the amino hydrogens is replaced by an acetyl group. It has a role as a bacterial metabolite. It is an acetamide, an epoxide, a member of cyclohexenones, an enone, an oxabicycloalkane, a primary alcohol and a tertiary alcohol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=CC(=O)NCCCCNC(N)=[NH2+])C1=CC=C(O)C=C1</smiles> is A guanidinium ion obtained by protonation of the imino nitrogen of N-(4-guanidinobutyl)-4-hydroxycinnamamide. It is a conjugate acid of p-coumaroylagmatine. It is also related to or classified as guanidinium ion .
The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O</smiles> is a member of the class of benzochromenones that is benzo[g]chromen-4-one carrying two additional hydroxy substituents at positions 5 and 6 as well as methyl and methoxy substituents at positions 2 and 8 respectively. An orange polyketide pigment that is a common intermediate in many different fungal biosynthetic pathways. It has a role as a fungal metabolite, a biological pigment and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a benzochromenone, a polyketide, an aromatic ether and a member of phenols. It is a conjugate acid of a rubrofusarin(1-).
The molecule <smiles>[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> is an organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has the role of fluorescent probe. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic chloride salt, xanthene dye.
The molecule <smiles>CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O</smiles> is an acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively. It has the role of acaricide. It has the role of mitochondrial cytochrome-bc1 complex inhibitor.  It is also related to or classified as acetate ester . It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>CC(=O)O[C@@H]1CC2[C@]([C@H](C[C@H](C2(C)C)O)O)(C3[C@@]1(C4=CC(=O)O[C@H]([C@]4(CC3)C)C5=COC=C5)C)C</smiles> is acetic acid [(1R,4bR,5R,8R,10S,10aS,12aS)-1-(3-furanyl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O[C@@]12[C@]([C@]3([C@](CC1)([C@@H](O)CC3)C)[H])(CCC=4[C@]2(C)C=CC(=O)C4)[H]</smiles> is 9,17beta-hydroxy-androsta-1,4-dien-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O</smiles> is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol.
The molecule <smiles>[Na+].[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\c1csc(N)n1)C([O-])=O</smiles> is an organic sodium salt that is the nmonosodium salt of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCc1ccc(s1)-n1nc2c3ccccc3[nH]cc2c1=O</smiles> is A pyrazoloquinoline that is 2,5-dihydropyrazolo[4,3-c]quinolin-3-one which is substituted at position 2 by a 5-butyl-2-thienyl group. It is also related to or classified as thiophenes, pyrazoloquinoline.
The molecule <smiles>Cn1sc(Cl)cc1=O</smiles> is A 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has the role of antimicrobial agent. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is methylisothiazolinone. It is also related to or classified as organochlorine compound . It is also related to or classified as 1,2-thiazoles.
The molecule <smiles>C1[C@H](C[NH2+][C@H]1C(=O)[O-])O</smiles> is zwitterionic form of cis-4-hydroxy-D-proline having an anionic carboxy group and a protonated amino group. It is a tautomer of a cis-4-hydroxy-D-proline.
The molecule <smiles>Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> is the 3-oxoanion of kaempferol. It is also related to or classified as flavonol oxoanion .
The molecule <smiles>Oc1cc(nc2ccccc12)C([O-])=O</smiles> is A quinolinemonocarboxylate that is the conjugate base of kynurenic acid. It has the role of human metabolite. It is also related to or classified as quinolinemonocarboxylate.
The molecule <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)[O-])CCC3)CO)=O)CC=4C=CC=CC4)=O)CCC2)=O)CCC1)[NH3+])N</smiles> is A peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of [des-Phe(8), des-Arg(9)]-bradykinin. It is also related to or classified as peptide cation.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5S,6S,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is A 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has the role of antidepressant. It has the role of sedative. It has the role of intravenous anaesthetic. It has the role of GABA modulator. It has the role of human metabolite. It is also related to or classified as 3-hydroxy-5alpha-pregnan-20-one .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O</smiles> is a 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has a role as an estrogen, a human urinary metabolite and a carcinogenic agent. It is a 4-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a catechol. It derives from an estrone.
The molecule <smiles>[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1</smiles> is A cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups. It is used (as the sodium salt) as a progrug for cefamandole. It has the role of antibacterial agent. It has the role of prodrug. Its functional parent is cefamandole. It is a conjugate acid of O-formylcefamandole(1-). It is also related to or classified as cephalosporin . It is also related to or classified as formate ester.
The molecule <smiles>CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C</smiles> is A triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as ethyl ester . It is also related to or classified as aryl sulfide, triazole insecticide.
The molecule <smiles>N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O</smiles> is 3-fluoro-L-tyrosine.  It is also related to or classified as 3-fluorotyrosine . It is also related to or classified as L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCC)CCCN(CCCCCCCCCCCC)CCCCCCCCCCCC</smiles> is A tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has the role of ionophore. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as tertiary amine .
The molecule <smiles>CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC</smiles> is an amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge. It has the role of antibacterial agent. It is also related to or classified as biguanides.
The molecule <smiles>C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)C</smiles> is a pentacyclic triterpenoid that is picene which has been fully hydrogenated except for a double bond between the 4a and 5 positions and is substituted by methyl groups at the 4, 4, 6bbeta, 8abeta, 11, 11, 12balpha and 14bbeta positions, and by a hydroxy group at the 3beta position. It is a pentacyclic triterpenoid and a secondary alcohol.
The molecule <smiles>CC(=O)N[C@@H]1C(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is A carbohydrate acid derivative that is D-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. Its functional parent is D-mannonic acid. It is also related to or classified as carbohydrate acid derivative.
The molecule <smiles>OC(=O)C=N</smiles> is A dehydroamino acid derived from glycine. It has the role of Escherichia coli metabolite. It is a conjugate acid of dehydroglycinate.  It is also related to or classified as imine . It is also related to or classified as dehydroamino acid.
The molecule <smiles>S1C(C=2C=C(NC(=O)C2C#N)C=3OC=CC3)=CC=C1</smiles> is 6-(2-furyl)-2-hydroxy-4-(2-thienyl)nicotinonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>C1=C(C=CC(=C1)C)SC</smiles> is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is also related to or classified as toluenes, aryl sulfide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 (12Z,15Z,18Z,21Z)-tetracosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-).
The molecule <smiles>NC(CC1=CC2=CC=CC=C2C=C1)C(O)=O</smiles> is an alanine derivative that is alanine substituted by a naphthalen-2-yl group at position 3. It is also related to or classified as alanine derivative, naphthalenes, non-proteinogenic alpha-amino acid.
The molecule <smiles>N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(O)=O</smiles> is A 3-naphthalen-2-ylalanine that has L-confliguration. It is also related to or classified as 3-naphthalen-2-ylalanine .
The molecule <smiles>COC1=C(C(=CC=C1)OCC2=CC=C(C=C2)Cl)C#N</smiles> is 2-[(4-chlorophenyl)methoxy]-6-methoxybenzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>c1cnc2ncoc2c1</smiles> is oxazolo[4,5-b]pyridine. It is also related to or classified as mancude organic heterobicyclic parent, oxazolopyridine.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCC([O-])=O</smiles> is A very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as icosenoate .  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as icosanoid anion, unsaturated fatty acid anion.
The molecule <smiles>COc1cc(CCCO)cc2cc(oc12)-c1ccc2OCOc2c1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as aromatic ether, benzodioxoles, 1-benzofurans.
The molecule <smiles>CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)[O-])C(C)(CCC=C(C)C)C=C)O)OC</smiles> is an organic anion that is the conjugate base of 6-linalyl-2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-linalyl-2-O,3-dimethylflaviolin.
The molecule <smiles>CNC(=O)Oc1cc(C)cc(C)c1</smiles> is XMC. It has the role of agrochemical. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 3,5-xylenol. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester.
The molecule <smiles>C=1(C(=CC=CC1)Cl)C=2C(=C(C=CC2)O)O</smiles> is A hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2-chlorophenyl group. Its functional parent is biphenyl-2,3-diol. It is also related to or classified as hydroxybiphenyls . It is also related to or classified as catechols . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>[O-]C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of ricinoleic 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 monounsaturated fatty acid anion . It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>Cl.Cl.C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.O</smiles> is A hydrate that is the monohydrate of the dihydrochloride salt of emetine. It has the role of emetic. It has the role of anticoronaviral agent. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of antiprotozoal drug. It has the role of antimalarial. It has the role of protein synthesis inhibitor. It has the role of autophagy inhibitor. It is also related to or classified as hydrate, hydrochloride.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCCCC2=CC=3C=C(C=4C=CC5=C(C4)OCO5)OC3C(=C2)OC)CO)O)O</smiles> is A beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of rat metabolite. Its functional parent is egonol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as aromatic ether, benzodioxoles, 1-benzofurans, monosaccharide derivative, biaryl.
The molecule <smiles>C([C@H](C(=O)O)N)C(=O)N</smiles> is an optically active form of asparagine having D-configuration. It is a D-alpha-amino acid and an asparagine. It is a conjugate base of a D-asparaginium. It is a conjugate acid of a D-asparaginate. It is an enantiomer of a L-asparagine. It is a tautomer of a D-asparagine zwitterion.
The molecule <smiles>CCCCC(N)C(O)=O</smiles> is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. Its functional parent is hexanoic acid. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl)NC(=O)C3=CC=CO3)OC</smiles> is 2-[[2-furanyl(oxo)methyl]amino]-4,5-dimethoxybenzoic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=C(C=C1)C2=NC(C3=C(N2)N(C(=O)NC3=O)C4=CC=C(C=C4)F)(C(F)(F)F)C(F)(F)F</smiles> is 1-(4-fluorophenyl)-7-(4-methylphenyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.  It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyrimidopyrimidine.
The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CCC(C)(O)\C=C\1</smiles> is A sesquiterpenoid that is cyclodeca-2,7-diene substituted by methyl, hydroxy, isoproyl, and methyl groups at positions 1, 1, 4S and 7, respectively. It has the role of volatile oil component. It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as sesquiterpenoid, carbocyclic compound.
The molecule <smiles>C[C@H]1OC(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](NC(C)=O)[C@@H](O)[C@@H]1N</smiles> is A UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component. Its functional parent is UDP-D-glucosamine. It is a conjugate acid of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCCC(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)C)C)CC(C)C</smiles> is Aspochalamin D. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)CO)O)O)O</smiles> is an N-acylglucosamine where the N-acyl group is specified as glycoloyl and the configuration of the glucosamine is beta-D. It has a role as an epitope. It is a N-acyl-hexosamine, an amino monosaccharide and a N-acylglucosamine.