mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCC[C@H](C/C=C/CCCCCCCC(=O)O)O</smiles> is a straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an elaidic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>C(CCC(N)=O)CCC/C=C\C/C=C\C/C=C\CCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-8,11,14-trienoic acid with ammonia. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is also related to or classified as primary fatty amide .
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3[C@@H](CC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)Cl</smiles> is a prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1</smiles> is an organic cation that is the conjugate acid of 13-deoxydaunorubicin, obtained by protonation of the primary amino function. It is a conjugate acid of 13-deoxydaunorubicin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C</smiles> is a piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. It has a role as a local anaesthetic and a drug allergen.
The molecule <smiles>C=1(C(=C(C(=C(C1Cl)C)C=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(C[C@@H](C(O2)(C)C)O)[H])\C)[O-]</smiles> is A phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It is isolated from several plants including spearmint. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It derives from a ferulic acid. It is a conjugate acid of a glycosmisate. It is an enantiomer of a (2S,3R)-glycosmisic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-fluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazaquin with 1 mol eq. of ammonia. It contains a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin-ammonium.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O</smiles> is the 16alpha-hydroxy derivative of estrone; a minor estrogen metabolite. It has a role as a human metabolite and a mouse metabolite. It is a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from an estrone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. 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)NC2=CC3=[N+](C4=C(C=C(C(=C4)N)C)N=C3C(=C2)C)C5=CC=C(C=C5)C</smiles> is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional 4-methylphenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation.
The molecule <smiles>[H]SS[S-]</smiles> is trisulfanide. It is a conjugate acid of trisulfide(2-). It is also related to or classified as sulfur hydride.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#24 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#24.
The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1N[C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)CO</smiles> is a member of the class of validamycins that is validamycin A in which the pro-R hydrogen at the unsubstituted position of the cycloxexane ring has been replaced by a hydroxy group. It is an antibiotic fungicide, a polyol, a secondary amino compound and a member of validamycins.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C)CC(C)\C=C(/C)C(O)=O</smiles> is A branched chain fatty acid with methyl branching at C-2, -4 and -6, and with a double bond at C-2. It is also related to or classified as monounsaturated fatty acid, branched-chain fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-cyclohexyl-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C(F)(F)F)Cl</smiles> is a member of the class of phenylureas that is urea in which each nitrogen is substituted by a 4-chloro-3-(trifluoromethyl)phenyl group. It has a role as an epitope. It is an organofluorine pesticide, an organochlorine pesticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]</smiles> is an organic sodium salt which is the disodium salt of dexamethasone phosphate. It has a role as a glucocorticoid receptor agonist. It contains a dexamethasone phosphate(2-).
The molecule <smiles>C1=CC=C(C=C1)C2C(C2C3=CC=CC=C3)CS(=O)C4=CC=CC=C4</smiles> is a sulfoxide in which the S atom is substituted by a phenyl and (2,3-diphenylcyclopropyl)methyl group. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a sulfoxide, a member of cyclopropanes and a member of benzenes.
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)CCC(F)(F)F</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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>O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an inositol phosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C([C@@H]([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)O)OP(=O)(O)O</smiles> is a ketooctose derivative that is D-glycero-D-altro-octulose carrying two phosphate substituents at positions 1 and 8. It is a ketooctose derivative and a ketose phosphate.
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)C)C([H])=O)O)C/C=C(/C=C/[C@@]2([C@H](C(=O)CC[C@H]2C)C)C)\C)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a (1E,3E)-3-methyl-1-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-1,3-dien-5-yl group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by several fungi including Ascochyta viciae. It exhibits anticancer, antifungal and antiprotozoal activities. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of antiprotozoal drug. It has the role of angiogenesis inhibitor. It has the role of fungal metabolite. It is a conjugate acid of ascochlorin(1-).    It is also related to or classified as dihydroxybenzaldehyde . It is also related to or classified as cyclohexanones, sesquiterpenoid, resorcinols, meroterpenoid, olefinic compound, monochlorobenzenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COP(=O)(O)O)O)O)(C(=O)O)O)O</smiles> is an amino sugar phosphate. It has a role as a human metabolite and a mouse metabolite. It derives from a N-acetylneuraminate.
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)C3CCCCC3</smiles> is N-[(5S,6S,9S)-8-[cyclohexyl(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>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 3-methoxy-N-[(5S,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCC(=O)C(=O)COP(=O)([O-])[O-]</smiles> is dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.
The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component. It has a role as a metabolite. It is a flavanone 7-O-beta-D-glucoside, a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monosaccharide derivative and a member of 4'-methoxyflavanones. It derives from a hesperetin.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC</smiles> is [(8R,9S,10S)-9-(4-pent-1-ynylphenyl)-6-propyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Phe. Major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a gamma-Glu-Phe.
The molecule <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second. It is a conjugate acid of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-). It is also related to or classified as inositol phosphate.
The molecule <smiles>CC(CO)(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3 It is a tautomer of a 2-methyl-DL-serine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)O)O)O</smiles> is a thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a thromboxanes A, an epoxy monocarboxylic acid, a secondary allylic alcohol and a diol. It derives from a thromboxane A2. It is a conjugate acid of a 19-hydroxythromboxane A2(1-).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is an inositol phosphate oxoanion resulting from the removal of a proton from each of the phosphate groups of CDP-1L-myo-inositol. The major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,9R)-9-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,9R)-9-hydroxydec-2-enoic acid. It is a conjugate acid of an ascr#15(1-).
The molecule <smiles>CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C</smiles> is tolterodine. It has the role of muscarinic antagonist. It has the role of muscle relaxant. It has the role of antispasmodic drug. Its functional parent is p-cresol. It is also related to or classified as tertiary amine .
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C</smiles> is a carotenol that is a natural xanthophyll pigment. It was formerly used as a food colourant (E161d), but approval for this purpose has been withdrawn throughout the European Union. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a gamma-carotene.
The molecule <smiles>C[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, glycine, L-alanine, and glycine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.
The molecule <smiles>C=1(C(=C(C(=C(C1Cl)C)C([H])=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(CC(C(O2)(C)C)=O)[H])\C)[O-]</smiles> is A phenolate anion that is the conjugate base of ascofuranone resulting from the deprotonation of the 4-hydroxy group. Major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is 10-(perfluorobutyl)decyl phosphatidylcholine. It is also related to or classified as organofluorine compound . It is also related to or classified as phosphatidylcholine(1+) .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CN(CC(O)=O)CC([O-])=O</smiles> is nitrilotriacetate(1-). It is a conjugate acid of nitrilotriacetate(2-). It is also related to or classified as tricarboxylic acid monoanion, NTA.
The molecule <smiles>ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl</smiles> is an organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene. A proinsecticide (by epoxidation of the non-chlorinated double bond to give dieldrin), it was widely used as an insecticide before being banned in the 1970s as a persistent organic pollutant. It has the role of proinsecticide. It has the role of persistent organic pollutant.  It is also related to or classified as organochlorine compound . It is also related to or classified as organochlorine insecticide.
The molecule <smiles>CC1=CC(=O)[C@]2([C@@H]([C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O2)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a beta-D-glucoside. It derives from a yanuthone F.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=C(OC)C3=O)C4=CC(O)=C(OC)C=C4)=CC2OC)CO</smiles> is Oxyayanin B 6-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). It has a role as an anti-inflammatory agent, an antineoplastic agent, a plant metabolite and a metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.
The molecule <smiles>O=C1C=C(O)C2=C(O)C3=C(O)C(C)=C(OC3=CC2=C1)C</smiles> is Peninaphone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)(C)c1ccc(O)cc1</smiles> is A member of the class of phenols that is phenol substituted with a  tert-butyl group at position 4. It has the role of allergen. It is also related to or classified as phenols .
The molecule <smiles>[O-]C(=O)CCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid. It has the role of human xenobiotic metabolite. It is also related to or classified as saturated dicarboxylic acid dianion(2-) .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O</smiles> is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-11-methyldodecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
The molecule <smiles>C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O</smiles> is a C19-gibberellin, initially identified in Phaseolus coccineus. It differs from gibberellin A1 in the presence of an extra beta-OH group at C-3 (gibbane numbering). It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A8(1-).
The molecule <smiles>C12C3C4C5C1[Ti]23451234C5C1C2C3C45</smiles> is A bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanonocenes. It is also related to or classified as bis(eta(5)-cyclopentadienyl)metal(II), titanocenes.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C3=C(C=4C=CC=CC4C2)C=CC=C3)O)O)O)C(O)=O</smiles> is 9-phenanthryl beta-D-glucosiduronic acid. Its functional parent is 9-phenanthrol. It is also related to or classified as beta-D-glucosiduronic acid, phenanthryl beta-D-glucopyranoside.
The molecule <smiles>OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1</smiles> is the dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. It has the role of diagnostic agent. It has the role of reagent. It has the role of indicator. It is also related to or classified as dipeptide .
The molecule <smiles>C1C[NH2+]CC[NH2+]1</smiles> is A secondary aliphatic ammonium ion obtained by protonation of both amino groups of piperazine. It is a conjugate acid of piperazine. It is also related to or classified as secondary aliphatic ammonium ion .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1</smiles> is A cyclosiloxane that is the octamethyl derivative of  cyclotetrasiloxane.  It is also related to or classified as cyclosiloxane . It is also related to or classified as organosilicon compound.