mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OP(O)(=O)C(Cl)(Cl)P(O)(O)=O</smiles> is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has the role of antineoplastic agent. It has the role of bone density conservation agent. It is a conjugate acid of clondronate(2-). It is also related to or classified as organochlorine compound .  It is also related to or classified as 1,1-bis(phosphonic acid) . It is also related to or classified as one-carbon compound.
The molecule <smiles>CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12</smiles> is oxypeucedanin hydrate. It has the role of metabolite. It is also related to or classified as furanocoumarin.
The molecule <smiles>C=12C(=C(N=CN1)NC3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-Fasnall. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has the role of fatty acid synthesis inhibitor. It has the role of anti-HIV agent. It has the role of apoptosis inducer. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It is also related to or classified as racemate.
The molecule <smiles>C1=CC(=CC(=C1)O)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl</smiles> is an organochlorine compound formed formally by chlorination of biphenyl-3-ol at C-2', -3', -4' and -5'. It is a tetrachlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-3-ol.
The molecule <smiles>CSCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C([O-])=O</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Met-Phe-Met. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion .
The molecule <smiles>C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4C[C@@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C</smiles> is a pentacyclic triterpenoid with formula C30H46O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic ketone, a secondary alcohol and a hydroxy monocarboxylic acid. It derives from an ursane.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4C(O)CC(C(C4=C3O)O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)N(C)C)C)(O)CC</smiles> is Yellamycin C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
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)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@@]1([H])O[C@]11OC(=O)C(CO)=C21</smiles> is 17-hydroxyjolkinolide B. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>C=1C(N(C)C(=O)[C@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F</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 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 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide .
The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)/C=C/C(=O)[O-])O)O</smiles> is the conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.
The molecule <smiles>C(C(CCl)O)Cl</smiles> is a secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4℃, boiling point 174℃ at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose. It has a role as a protic solvent and a cross-linking reagent. It is a secondary alcohol and an organochlorine compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@@]1([H])O[C@]11OC(=O)C(C)=C21</smiles> is jolkinolide B. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is cucurbitadienol in which the methylene hydrogens at position 11 have been replaced by an oxo group. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a secondary alcohol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-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>CCCCCCCCCCCCCCCCCCCCCCCCC(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 a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxyhexacosanoyl-CoA.
The molecule <smiles>CC1=C(C(CC[C@@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is an all-trans-4-hydroxyretinoate that is the conjugate base of (S)-all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (S)-all-trans-4-hydroxyretinoic acid.
The molecule <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])C=C1OC(=O)C(CO)=C21</smiles> is 17-hydroxyjolkinolide A. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>C1([C@@](C(=C(C(=C1C)O)C(=O)O)C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O</smiles> is A sesterterpenoid that is 4-oxocyclohexa-1,5-diene-1-carboxylic acid carrying three additional methyl substituents at positions 2, 3 and 5 as well as farnsyl and hydroxy substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of terretonin. It has the role of Aspergillus metabolite. It is a conjugate acid of (3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate.  It is also related to or classified as enol .    It is also related to or classified as enone . It is also related to or classified as sesterterpenoid, 5-oxo monocarboxylic acid, 3-hydroxy monocarboxylic acid, cyclic terpene ketone, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NO)O</smiles> is a hydroxamic acid that is N-hydroxybenzamide carrying a phenolic hydroxy group at position 2. It has a role as an antibacterial drug, a trypanocidal drug, an EC 3.5.1.5 (urease) inhibitor and an EC 1.11.2.2 (myeloperoxidase) inhibitor. It is a member of phenols and a hydroxamic acid.
The molecule <smiles>CC1=C(C=C(C=C1NO)N)N</smiles> is a member of the class of aminotoluenes that is 2,4-diaminotoluene bearing an additional hydroxylamino substituent at position 6. It has a role as a xenobiotic metabolite. It is an aminotoluene and a member of hydroxylamines.
The molecule <smiles>[H]C(=O)[C@@H](N)CCC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-4-amino-5-oxopentanoic acid. Its functional parent is valerate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as gamma-amino acid anion.
The molecule <smiles>CC(C(C)O)O</smiles> is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol.
The molecule <smiles>[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])C=C1OC(=O)C(C)=C21</smiles> is jolkinolide A. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>[H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O</smiles> is A HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. It is a conjugate acid of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is also related to or classified as HEPES.
The molecule <smiles>Cn1c(=O)[nH]c2nc[nH]c2c1=O</smiles> is A 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has the role of mouse metabolite. Its functional parent is 7H-xanthine. It is also related to or classified as 1-methylxanthine.
The molecule <smiles>C[NH+]1CCC2=CC=CC=C2C1CC3=CC=CC=C3</smiles> is conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the tertiary amino group. It is a conjugate acid of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline.
The molecule <smiles>CCCCCC[C@@H](C)C1=C(C(=O)[C@H]2[C@H]([C@]1(C)C(=O)/C=C\\O)[C@H](C[C@H]([C@H]2O)C)O)O</smiles> is a carbobicyclic compound that is 4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one substituted by hydroxy groups at positions 2, 5 and 8, a (2Z)-3-hydroxyprop-2-enoyl group at position 4, methyl groups at positions 4 and 7 and a 2R-octan-2-yl group at position 3 (the 4S,4aR,5S,7R,8R,8aS stereoisomer). It is isolated from the fermentation extracts of Sporormiella australis and exhibits antifungal activity by interfering with the fungal lipid metabolism. It has a role as a metabolite, an EC 2.3.1.24 (sphingosine N-acyltransferase) inhibitor, a HIV-1 integrase inhibitor and an antifungal agent. It is an enol, an enone, a secondary alcohol and a carbobicyclic compound.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4(C)CCC(=O)C(C)(C)[C@@]4([H])CC[C@@]3(CC1=C)C(=O)[C@H]2O</smiles> is ent-13S-hydroxy-16-atisene-3,14-dione. It has the role of metabolite. It is also related to or classified as diterpenoid .
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=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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)OC(=O)CC[C@@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N</smiles> is an organooxygen compound, an organonitrogen compound and a tert-butyl ester. It derives from an alpha-amino acid.
The molecule <smiles>C1(C[C@](CC(=C1O)O)(CO)O)=O</smiles> is A member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a conjugate acid of (R)-demethyl-4-deoxygadusol(1-).   It is also related to or classified as enone . It is also related to or classified as tetrol, cyclohexenones.
The molecule <smiles>C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O.[Cl-]</smiles> is an organic chloride salt of trospium. It is an antispasmodic drug used for the treatment of overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic chloride salt and a quaternary ammonium salt. It contains a trospium.
The molecule <smiles>[H][C@]12CC[C@]34OC(=O)[C@@](O)([C@@]3([H])[C@]1(C)CCCC2(C)C)C12Oc3cc(OC)c(C(C)=O)c(O)c3C=C1C(=O)O[C@@]42[H]</smiles> is langduin D. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C(CC(=O)O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid. It has a role as a human metabolite and a Daphnia magna metabolite. It is a conjugate acid of a glutarate(1-) and a glutarate.
The molecule <smiles>C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O</smiles> is a ribulose 1-phosphate in which ribulose has D-configuration. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 1-phosphate(2-).
The molecule <smiles>OC[C@@]1(O)CC([O-])=C(O)C(=O)C1</smiles> is an organic anion obtained by deprotonation of one of the hydroxy groups of (R)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)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-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)CC(=O)[C@H]2C(C)C</smiles> is langduin A. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\[C@@H]([C@@H]1[C@@H](O1)CCCC(=O)O)O</smiles> is a trienoic fatty acid consisting of (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid having additional (7R)-hydroxy- and (5S,6S)-epoxy groups. It is an epoxy fatty acid, a hydroxy fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and an icosanoid. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoate.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O</smiles> is a quercetin O-glycoside in which an alpha-L-arabinofuranosyl residue is attached at position 3 of quercetin via a glycosidic linkage. It is isolated particularly from Juglans regia and Foeniculum vulgare. It has a role as a hepatoprotective agent and a plant metabolite. It is a monosaccharide derivative, an alpha-L-arabinofuranoside, a tetrahydroxyflavone and a quercetin O-glycoside.
The molecule <smiles>C123C(OC4(C5(O1)C(C(CO5)O)OC4=O)O)(C(OC2C(CO3)O)=O)O</smiles> is an organic heteropentacyclic compound obtained by cyclodimerisation of ascorbic acid. It is also related to or classified as tetrol, organic heteropentacyclic compound, cyclic hemiketal.
The molecule <smiles>[H][C@@]12C=C(C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)CCCCCCCCCCCCCCC)[C@@]2([H])C1(C)C)C=O</smiles> is 12-deoxyphorbaldehyde-13-hexadecanoate. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N</smiles> is an N-acyl-L-arginine resulting from the formal condensation of the alpha-amino group of L-arginine with one of the carboxy groups of succinic acid It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-(3-carboxylatopropionyl)-L-arginine(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)CO)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)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O3)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide consisting of the disialoganglioside GM1 with a lactone ring formed between C-1 of the NeuNac residue and C-2 of the galactose residue proximal to the ceramide moiety. It is a sialotetraosylceramide and a lactone. It derives from a ganglioside GM1.
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)CCCCCCCCCCCCCCC)[C@@]2([H])C1(C)C</smiles> is 12-deoxyphorbol-13-hexadecanoate. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>CC(C([O-])=O)C(=C)C([O-])=O</smiles> is the dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-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-9-yl]methyl]-1-methyl-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>CCCCCCCCCCCCOCCOCCOCCOCCOCCO</smiles> is a hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group. It has a role as a nonionic surfactant. It is a hydroxypolyether, a pentaethylene glycol and a primary alcohol.
The molecule <smiles>[C@@]12(CC[C@@]3(C)[C@@]([C@@]1(CC[C@@]4([C@]2(C)C(CC(C4)=O)=O)[H])[H])([H])CCC3=O)[H]</smiles> is 5alpha-androstan-1,3,17-trione. It is also related to or classified as steroid 1,3-dione . It is also related to or classified as 17-oxo steroid .
The molecule <smiles>CC(C)OC1=CC=CC=C1OC(=O)NC</smiles> is a carbamate ester that is phenyl methylcarbamate substituted at position 2 by a propan-2-yloxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It is a carbamate ester and an aromatic ether. It derives from a methylcarbamic acid and a 2-isopropoxyphenol.
The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A dihydroxyflavone that is  chrysin substituted by prenyl groups at positions 6 and 8 respectively. Its functional parent is chrysin.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is 12-deoxyphorbol-13,20-diacetate. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>O=C(O)[C@@H](N)CC1=C(C=C(C=C1C)C)C</smiles> is A non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6.   It is also related to or classified as 2,4,6-trimethylphenylalanine . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>CCC1=CC=CC(=C1N(COCC)C(=O)C(=O)O)C</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and a monocarboxylic acid.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]([C@H]5[C@H]2[C@@]1(CO5)C)O)C)C6=COC=C6)C)C)OC(=O)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a member of furans, a pentacyclic triterpenoid, a secondary alcohol and a limonoid.
The molecule <smiles>C=1(C(=C(C(=C(C1C)O)C(=O)O)C)C)O</smiles> is A member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5. It has the role of Aspergillus metabolite. Its functional parent is o-orsellinic acid. It is a conjugate acid of 3,5-dimethylorsellinate. It is also related to or classified as dihydroxybenzoic acid, resorcinols.
The molecule <smiles>C([C@H](C(=O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-]</smiles> is tetraanion of 3-phospho-D-glyceroyl dihydrogen phosphate arising from deprotonation of both phosphate groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-phospho-D-glyceroyl dihydrogen phosphate.
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is prostratin. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>CC1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1-benzopyran-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> is an aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis. Its functional parent is aflatoxin B1. It is also related to or classified as aflatoxin.
The molecule <smiles>C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)N</smiles> is a piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It is an amino acid, a piperidinemonocarboxylic acid and a substituted aniline.
The molecule <smiles>[NH3+][C@@H](CC(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O</smiles> is conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anionic carboxy groups and a protonated primary amine; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>[O-]Br=O</smiles> is a monovalent inorganic anion obtained by deprotonation of bromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a bromous acid.
The molecule <smiles>[H][C@@]12C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is fischeroside C. It has the role of metabolite. It is also related to or classified as diterpene glycoside.