mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN(C)CCN(Cc1cccs1)c1ccccn1</smiles> is A member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. It has the role of sedative. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It has the role of carcinogenic agent. It is also related to or classified as ethylenediamine derivative.
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)C1=C(N)CCC(=O)C1</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(O)(=O)C1NC(SC1)C(O)=O</smiles> is tidiacic. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)O)C)OC1</smiles> is a steroid saponin that consists of pennogenin attached to alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl residue at position 3 via a glycoidic linkage. Isolated from Dracaena mannii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a 17alpha-hydroxy steroid, an organic heterohexacyclic compound, an oxaspiro compound, a disaccharide derivative and a steroid saponin. It derives from a pennogenin.
The molecule <smiles>C(C(=O)[C@@H](C=O)O)OP(=O)(O)O</smiles> is the ketoaldose phosphate that is the 4-phosphate of 3-dehydro-L-erythrose. It is a ketoaldose phosphate and an aldehyde. It derives from a L-erythrose.
The molecule <smiles>COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC</smiles> is A benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7. It is also related to or classified as cyclic ketone, tertiary amino compound, benzoquinolizine.
The molecule <smiles>Oc1cccc(\C=C\C([O-])=O)c1</smiles> is A 3-coumarate that is the conjugate base of trans-3-coumaric acid. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as 3-coumarate .
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is a triterpenoid saponin with gypsogenin as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a triterpenoid saponin and a methyl ester. It derives from a gypsogenin. It derives from a hydride of an oleanane.
The molecule <smiles>OC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCN\C=N\C1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A member of the class of formamidines that is lisinopril in which the primary amino group is substituted by an {(E)-[(4-hydroxyphenyl)imino]methyl}amino group. It is a potent ACE inhibitor. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. Its functional parent is lisinopril. It is also related to or classified as tertiary carboxamide .  It is also related to or classified as phenols .  It is also related to or classified as formamidines . It is also related to or classified as benzenes, dicarboxylic acid.
The molecule <smiles>NC(=O)OC(C#C)C1=CC=CC=C1</smiles> is carfimate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(=O)[C@@](C)(C(=O)O)O</smiles> is a 2-acetyllactic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (2S)-2-hydroxy-2-methyl-3-oxobutanoate.
The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is D-erythrose 4-phosphate(2-). It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is D-erythrose. It is also related to or classified as erythrose phosphate.
The molecule <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C</smiles> is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has R configuration. It is a conjugate acid of (R)-imazapyr(1-). It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A linear amino tetrasaccharide comprising two beta-D-GlcA-(1->3)-D-GlcNAc units connected via a beta-(1->4)-linkage. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C1[C@@H]([C@@H]([C@H](N1)C(=O)O)CC(=O)O)C2=CC=C(NC2=O)C(=O)O</smiles> is a pyrrolidinecarboxylic acid that is siolated from the poisonous mushroom Clitocybe amoenolens. It has a role as a NMDA receptor agonist, a fungal metabolite and a neurotoxin. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid and a pyridone. It derives from a L-proline.
The molecule <smiles>O[C@H](CS([O-])(=O)=O)C([O-])=O</smiles> is an optically active form of (S)-3-sulfonatolactate having (S)-configuration. It has the role of human metabolite. It is also related to or classified as 3-sulfonatolactate(2-) .
The molecule <smiles>COC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC(=C(C=C3)OC)O)/CO2</smiles> is sappanone A dimethyl ether. It is also related to or classified as organic molecular entity.
The molecule <smiles>OCC1(CC([O-])=O)CCCCC1</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of hexacyclonic acid, arising from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CN1C(=CC=C1/C=C/C(=O)NO)/C=C/C(=O)C2=CC(=CC=C2)F</smiles> is a hydroxamic acid that is N-methylpyrrole which is substituted at positions 2 and 5 by 3-(hydroxyamino)-3-oxoprop-1-en-1-yl and 3-(m-fluorophenyl)-3-oxoprop-1-en-1-yl groups, respectively. It is a potent and selective inhibitor of class II (IIa) histone deacetylase (HDAC II). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of pyrroles, a hydroxamic acid, a member of monofluorobenzenes, an enone and an aromatic ketone.
The molecule <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is chenodeoxycholic acid. It is a conjugate acid of chenodeoxycholoyl-CoA(4-). It is also related to or classified as choloyl-CoAs.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO</smiles> is LSM-40222. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>C/N=[N+](/C)\[O-]</smiles> is A potent carcinogen and neurotoxic compound. It is particularly effective in inducing colon carcinomas. (PubChem). It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1C=C(OC)C([C@]1(CO)C)=C</smiles> is (+)-nigrosporione D. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>C(CN)C(C(=O)O)N</smiles> is a diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups. It is a diamino acid, a gamma-amino acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-40227. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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-[(2S)-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>[H][C@@]12[C@@H](CC[C@]3(C)C1C(C)=CC[C@@]23[H])C(C)C</smiles> is A sesquiterpene that is tricyclo[4.4.0.0(2,7)]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer). It is also related to or classified as sesquiterpene . It is also related to or classified as bridged compound.
The molecule <smiles>O=C1C2=C(O)C=CC(=C2[C@]34O[C@H](CC[C@@]3(C1)C(=O)O)OC4)O</smiles> is (+)-cochlearol A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O)O)C)O)(C)O)C)C)O)C</smiles> is a macrolide that is erythronolide B having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a glycoside, a macrolide and a monosaccharide derivative. It derives from an erythronolide B.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
The molecule <smiles>c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1</smiles> is A tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. It is also related to or classified as tetrapyrrole fundamental parent, phthalocyanines.
The molecule <smiles>C1=C(C=C2C(=C1)C(=CC=N2)NCCCNC3=NC(=C(C(=N3)C4=CC=CC=C4)C(OC)=O)C)Cl</smiles> is Methyl 2-[3-[(7-chloro-4-quinolyl)amino]propylamino]-4-methyl-6-phenyl-pyrimidine-5-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as pyrimidines.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)CC4=CC=CC=C4</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-phenylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(N=C(C(=N1)C)C)C</smiles> is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii). It has a role as an antineoplastic agent, an apoptosis inhibitor, a neuroprotective agent, a vasodilator agent, a platelet aggregation inhibitor and a bacterial metabolite. It is a member of pyrazines and an alkaloid.
The molecule <smiles>[O-]C([C@H](CC)C)=O</smiles> is A branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion .  It is also related to or classified as 2-methyl fatty acid anion . It is also related to or classified as branched-chain saturated fatty acid anion.
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,10S)-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]benzenesulfonamide. 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=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4R,7S,8R)-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>Oc1ccccc1C(=O)Oc1ccccc1</smiles> is A benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has the role of ultraviolet filter. Its functional parent is salicylic acid.  It is also related to or classified as phenols . It is also related to or classified as salicylates, benzoate ester.
The molecule <smiles>[Er]</smiles> is erbium. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
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)C</smiles> is 1-[(3S,9R,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-(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>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,7R,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>CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of alanine. It has a role as a metabolite. It is a conjugate acid of an alanine.
The molecule <smiles>CC(C1=C(C=C(C=C1)Cl)Cl)NC(=O)C(C#N)C(C)(C)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-cyano-3,3-dimethylbutanoic acid with the amino group of 1-(2,4-dichlorophenyl)ethylamine. It is a dichlorobenzene, a monocarboxylic acid amide and a nitrile.
The molecule <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is A member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has the role of dopamine receptor D2 antagonist. It has the role of alpha-adrenergic antagonist. It has the role of dopaminergic antagonist. It has the role of cholinergic antagonist. It has the role of antiemetic. It has the role of first generation antipsychotic. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as organochlorine compound . It is also related to or classified as phenothiazines, N-methylpiperazine, N-alkylpiperazine.
The molecule <smiles>C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O</smiles> is a N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide. It has a role as an androgen antagonist and an antineoplastic agent. It is an enantiomer of a (S)-bicalutamide.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. 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=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CC=C5</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4C(=O)C5=NC=CN=C5)C(=O)OC)CO</smiles> is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-[oxo(2-pyrazinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as tertiary carboxamide . It is also related to or classified as methyl ester . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CC1(C)CC(CC(C)(C)N1[O])NC(=O)CI</smiles> is A piperidinecarboxamide that is TEMPO carrying an 2-iodoacetamido group at position 4. It has the role of spin label. It has the role of radical scavenger. Its functional parent is 4-amino-TEMPO. It is also related to or classified as secondary carboxamide . It is also related to or classified as organoiodine compound . It is also related to or classified as aminoxyls, piperidinecarboxamide.
The molecule <smiles>C1=CC(=CC=C1CC[C@@H](CC/C=C/C2=CC=C(C=C2)O)O)O</smiles> is a diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a secondary alcohol.
The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 12-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid.
The molecule <smiles>O1[C@H]([C@@H](O)C2=CC3=CC(OC)=CC(=C3C(=C2C1)O)OC)C</smiles> is (3S,4S)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CC(O)C(=C)C)O</smiles> is Coumabiocin E.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C1C(C(=O)NO1)N</smiles> is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group. It is a serine derivative, a member of oxazolidines, a primary amino compound and a hydroxamic acid ester.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C</smiles> is phenothrin. It has the role of pyrethroid ester insecticide. Its functional parent is chrysanthemic acid. It is also related to or classified as cyclopropanecarboxylate ester.
The molecule <smiles>CC(C(C(=O)O)O)C(=O)O</smiles> is a dicarboxylic acid that is succinic acid carrying hydroxy and methyl substituents at positions 2 and 3 respectively It has a role as a human metabolite. It derives from a succinic acid. It is a conjugate acid of a 3-methylmalate(2-).
The molecule <smiles>C1C=C[C@H]([C@@H](C1=O)[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4([C@H]2CCC5=CC(=O)CC[C@@]54C)O3)C</smiles> is an epoxy steroid that is pregn-4-ene-3,20-dione which has an epoxy group whose oxygen is attached to the 9alpha and 11alpha-positions. It is a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and an epoxy steroid. It derives from a hydride of a pregnane.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4</smiles> is 2-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-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>[O-][Mo](=O)(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt having molybdate as the counterion. It has a role as a poison. It contains a molybdate.
The molecule <smiles>C1=CC(=CC=C1CP(=O)(O)O[C@H](C2=CC=C(C=C2)[N+](=O)[O-])[C@@H](CO)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F</smiles> is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a trifluoroacetamide. It derives from a chloramphenicol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)([C@H](C[C@]1(C2=CC=CC=C2N(C1=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an indole alkaloid that is 2,3-dihydro-1H-indole substituted by hydroxy group at position 3, a 2,3-dihydroxy-3-methylbutyl group at position 3, an oxo group at position 2 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a cyclic ketone, a tertiary alcohol and a secondary alcohol.
The molecule <smiles>C=1(F)C(=C(C=CC1)F)C2SCC(N2C=3N=C(C=C(C4=CC=CC=C4)N3)C5=CC=CC=C5)=O</smiles> is 2-(2,6-Difluorophenyl)-3-(4,6-diphenylpyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as pyrimidines.