mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)COS(O)(=O)=O</smiles> is A Delta(4)-beta-D-GlcpA-(1->4)-D-Glcp in which the the carbon bearing the anomeric hydroxy group has alpha- configuration. It is also related to or classified as Delta(4)-beta-D-GlcpA-(1->4)-D-GlcpNAc6S .
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CCC3=CC=C(O)C=C3)C</smiles> is [Asp3, ADMAdda5, Dhb7] microcystin HtyR. It is also related to or classified as peptide .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid with the amino group of (2S)-hydroxyglycine. It derives from an alpha-linolenic acid. It is a conjugate acid of a N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycinate.
The molecule <smiles>CCOP(=S)(OCC)SCCl</smiles> is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.
The molecule <smiles>CCC(N)CCC=1C=CC=CC1</smiles> is A phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopentyl group.   It is also related to or classified as phenylalkylamine . It is also related to or classified as benzenes, primary amino compound.
The molecule <smiles>C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)C(=O)O</smiles> is a monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189). It has a role as a metabolite. It derives from an abacavir.
The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OCCCCCC(=O)O</smiles> is an azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively. It has a role as a hapten. It is an azabicycloalkane, a monocarboxylic acid and a benzoate ester. It derives from an ecgonine.
The molecule <smiles>[Dy]</smiles> is dysprosium atom. 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>CC1=CNC(=O)NC1C2=NC(=O)N=C(N)C2O</smiles> is A member of the class of pyrimidones that is 4-amino-5-hydroxy-2,5-dihydropyrimidin-2-one in which the hydrogen at position 6 by a 5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as ring assembly, pyrimidone, aminopyrimidine, hydroxypyrimidine.
The molecule <smiles>CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4</smiles> is an organic cation that is 1-(2-methoxyethyl)-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione in which the nitrogen at position 3 of the napthoimidazole moiety has been alkylated by a pyrazin-2-ylmethyl group.
The molecule <smiles>COC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]</smiles> is an organic sodium salt obtained by formal reaction of equimolar amounts of azulam and sodium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It contains an asulam(1-).
The molecule <smiles>FC(F)(F)C1=NC=CC=C1C(=O)N[C@H]1CC[C@H]1C1=C(Cl)C=C(Cl)C=C1</smiles> is A N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide that has 1S,2S-configuration. It is also related to or classified as N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide .
The molecule <smiles>C1=C(C=CC=C1C(=O)OCC)N.CS(O)(=O)=O</smiles> is A methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has the role of general anaesthetic. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>CC(C1=CC=C(C=C1)OC)O</smiles> is a member of the class of benzyl alcohols that is alpha-methylbenzyl alcohol substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of benzyl alcohols.
The molecule <smiles>CC1=C(SC(=N1)N(CC=C)C(=O)CSC2=NC(=O)CN2C(=O)C)C3=CC=CC=C3</smiles> is 2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)thio]-N-(4-methyl-5-phenyl-2-thiazolyl)-N-prop-2-enylacetamide. 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](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a bile acid anion that is the conjugate base of 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of chenodeoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C2COC3=CC(=CC(=C3C2=O)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is the 2,3-dihydro derivative of licoisoflavone A. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It derives from a licoisoflavone A.
The molecule <smiles>COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)OC)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a member of monofluorobenzenes, a member of monochlorobenzenes, a monomethoxybenzene, an aminopyridine, a methyl ester, a chloropyridine and a biaryl. It derives from a halauxifen.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO</smiles> is 4-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)C</smiles> is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both acetyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)[O-]</smiles> is a flavonoid oxoanion that is the conjugate base of pseudobaptigenin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antiprotozoal drug and a plant metabolite. It is a conjugate base of a pseudobaptigenin.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is N-[(4R,7R,8R)-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]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a dTDP-6-deoxy-L-talose(2-) in which the anomeric centre of the pyranose fragment has beta-configuration. It is an organic molecular entity and a dTDP-6-deoxy-L-talose(2-). It is a conjugate base of a dTDP-6-deoxy-beta-L-talose.
The molecule <smiles>C=CC=C</smiles> is a butadiene with unsaturation at positions 1 and 3. It has a role as a carcinogenic agent and a mutagen.
The molecule <smiles>O=C(CCCCCCCCCCCCCCC)CC(OCC1=CC([N+]([O-])=O)=CC=C1)=O</smiles> is 3-Nitrobenzyl 3-oxooctadecanoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1=CC=C(C(=C1)N=NC2=CC=CC=C2S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is the arenesulfonate that is the dianion formed by proton loss from each of the sulfo groups in 2,2'-disulfoazobenzene; major microspecies at pH 7.3. It is a conjugate base of a 2,2'-disulfoazobenzene.
The molecule <smiles>C[C@H](C(=O)N[C@H](CO)C(=O)[O-])[NH3+]</smiles> is zwitterionic form of D-alanyl-D-serine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It is a tautomer of a D-alanyl-D-serine.
The molecule <smiles>CC(C)(C)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is 3,3-dimethylbutyric acid substituted by an oxo group at position 2. Its functional parent is 3,3-dimethylbutyric acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C[C@H]([C@H]1C[C@]1(C)[C@@H](C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C(=O)NCC4=CC=CC=C4</smiles> is N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[(phenylmethyl)amino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylethanolamine 40:6 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C1=CC=C2C(=C1)C(=C[N]2)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of tryptophanyl radical. It has a role as an animal metabolite and a plant metabolite. It is a L-amino acid radical and a tryptophanyl radical. It derives from a L-tryptophan. It is a conjugate base of a L-tryptophanyl radical cation. It is an enantiomer of a D-tryptophanyl radical.
The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)N)O</smiles> is an L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of glutamic acid with the amino group of tyramine. It has a role as a bacterial metabolite. It is a L-glutamine derivative and a dicarboxylic acid monoamide. It derives from a tyramine. It is a tautomer of a gamma-glutamyltyramine zwitterion.
The molecule <smiles>C([C@H](C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-phospho-D-glyceric acid.
The molecule <smiles>C1=C(C=CC=C1C(=O)OCC)[NH3+]</smiles> is an organic cation obtained by protonation of the anilino function of tricaine. It is a conjugate acid of tricaine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is an N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is a pyrrolopyrimidine and a N-acyl-L-glutamic acid. It is a conjugate acid of a pemetrexed(2-).
The molecule <smiles>C(CC(=O)O)C(=O)C(C(=O)O)O</smiles> is an oxo dicarboxylic acid comprising adipic acid having the oxo group at the 3-position as well as a hydroxy substituent at the 2-position. It is an oxo dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxy-3-oxoadipate(2-).
The molecule <smiles>C1=CC(=CC=C1N)O</smiles> is an amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group. It has a role as a metabolite and an allergen.
The molecule <smiles>CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCC(CNC(=O)COC5=CC=CC(=C5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)CN(C)C</smiles> is a tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. It has a role as a ligand. It is a N-acylpiperidine, a carboxylic ester, an aromatic ether and a tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain saturated fatty acid that is tetratriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a tetratriacontanoate.
The molecule <smiles>CC(=O)c1ccc2ccccc2c1</smiles> is A naphthyl ketone that is naphthalene substituted at position 2 by an acetyl group. It is also related to or classified as naphthyl ketone.
The molecule <smiles>[C@@]123[C@]4([C@@](CNC1[C@]([C@@H]4O)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C22H35NO6, originally isolated from Aconitum carmichaeli. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .   It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, tetrol, bridged compound, organic heteropolycyclic compound, secondary amino compound.
The molecule <smiles>C1C(OC2=C(C(=C(C(=C2C1=O)O)C(/C=C/CCCC(=O)O)C3=CC=CC=C3)O)C(CCCC(=O)O)/C=C/C4=CC=CC=C4)C5=CC=CC=C5</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, 6-carboxy-1-phenylhex-2-en-1-yl group at positions 6 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 8. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.
The molecule <smiles>C[C@@H](C1CCCCC1)N1C2=CC=C(C=C2N=C1C1=CC2=C(OCO2)C=C1Br)C(=O)NC1=CC=C(C=C1)C#N</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by (1S)-1-cyclohexylethyl, 6-bromo-1,3-benzodioxol-5-yl, and 4-(cyanoanilino)acyl groups at positions 1, 2 and 5, respectively. It is an allosteric modulator of protease-activated receptor 2 (IC50 = 23 nM) and exhibits anti-osteoarthritis properties. It has the role of autophagy inducer. It has the role of PAR2 negative allosteric modulator. It has the role of anti-inflammatory agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile .  It is also related to or classified as organobromine compound . It is also related to or classified as benzimidazoles, benzodioxoles.
The molecule <smiles>CN1C=C(C=C1C=NO)C(=O)C2=CC=CC(=C2)Cl</smiles> is 4-(3-chlorobenzoyl)-1-methyl-pyrrole-2-carbaldehyde oxime. It is also related to or classified as aldoxime . It is also related to or classified as pyrroles, aromatic ketone.
The molecule <smiles>C1CCCN(CC1)C(=O)C2=CC=CC=C2NC3=CC=C(C=C3)SC(F)F</smiles> is 1-azepanyl-[2-[4-(difluoromethylthio)anilino]phenyl]methanone. Its functional parent is anthranilic acid. It is also related to or classified as benzamides.
The molecule <smiles>CC1=C2C=CC3=C(C2=CC(=C1C)O)C(=O)C(=O)C(=C3)C(C)C</smiles> is a diterpenoid that is multiorthoquinone in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and a member of orthoquinones.
The molecule <smiles>CC1=CCC(C1(C)C)CC#N</smiles> is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclopentene.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CCCC5)C)O4)C</smiles> is the epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6. It has a role as a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>S=C1ON[N+](C2=CC=CC=C2)=C1</smiles> is A member of the class of oxadiazoles that is 1,2,3-oxadiazole carrying phenyl and thioxo substituents at positions 3 and 5 respectively. It is also related to or classified as organic cation, oxadiazole, thiocarbonyl compound.
The molecule <smiles>CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC</smiles> is a C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group. It has a role as a neonicotinoid insectide. It is a C-nitro compound and a monochloropyridine. It derives from a 2-chloropyridine.
The molecule <smiles>CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3[C@H](C2)O)C)O)(C)C</smiles> is a diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a diterpenoid, an enone, a tertiary alcohol, a secondary alcohol and an aromatic ketone.
The molecule <smiles>CCC/C=C\\C=C/CCCCCCCCC(=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 (10E,12Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10E,12Z)-hexadecadienoyl-CoA(4-).
The molecule <smiles>CC1=NOC2=C1C1=C(C=CC=C1)C(=NC2CC(N)=O)C1=CC=C(Cl)C=C1</smiles> is an organic heterotricyclic compound that is 4H-[1,2]oxazolo[5,4-d][2]benzazepine substituted by methyl, 2-amino-2-oxoethyl, and 4-chlorophenyl groups at positions 1, 4S and 6, respectively. It is a small molecule inhibitor of bromodomain and extra-terminal (BET) proteins and exhibits antineoplastic activity. It has the role of bromodomain-containing protein 4 inhibitor. It has the role of antineoplastic agent. It is also related to or classified as primary carboxamide . It is also related to or classified as organic heterotricyclic compound, monochlorobenzenes.
The molecule <smiles>O1[C@]2([C@@H](OC)C[C@H]([C@]1(O)C(=O)C(=O)N3[C@@](CCCC3)(C(O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC=C)C)\C(=C\C4C[C@@H](OC)[C@H](O)CC4)\C)=O)[H])C)[H].O</smiles> is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>O1[C@H]([C@@H](C2=C1C(OC)=CC(=C2)/C=C/C)C)C3=CC(OC)=C(OC)C=C3</smiles> is A neolignan that is 5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as neolignan, ring assembly, 1-benzofurans, dimethoxybenzene, olefinic compound.
The molecule <smiles>CC(=O)N[C@@H](CCC[C@@H](C(=O)[O-])N)C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid. It derives from a pimelate(2-). It is a conjugate base of a N-acetyl-LL-2,6-diaminopimelic acid.
The molecule <smiles>N[C@@H](CCCCC(O)=O)C(O)=O</smiles> is A 2-aminopimelic acid that has S-configuration. It is also related to or classified as 2-aminopimelic acid . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCC(C(=O)NCC1=CC=CS1)OC(=O)C2=NSC(=C2Cl)Cl</smiles> is 4,5-dichloro-3-isothiazolecarboxylic acid [1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] ester. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite. It is also related to or classified as glycoside . It is also related to or classified as carboxylic acid anion . It is also related to or classified as triterpenoid .
The molecule <smiles>CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O</smiles> is 2-[(2S,4aS,12aR)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]([C@H]1C(=O)OC(=N1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an oxazolidinone that is the N(6)-(4S)-4-[(1R)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene derivative of adenosine. Obtained by cyclocondensation of N(6)-threonylcarbamoyladenosine. It is a member of adenosines, an oxazolidinone, a gamma-lactone and a L-threonine derivative.
The molecule <smiles>C1=CC=C(C=C1)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an L-glutamine derivative obtained by the formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of aniline. It is an anilide and a L-glutamine derivative. It is a tautomer of a N(5)-phenyl-L-glutamine zwitterion.
The molecule <smiles>O1C(OCC1)C(CC)C</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a sec-butyl group. It is also related to or classified as dioxolane, cyclic acetal.
The molecule <smiles>O1[C@@H]([C@H]([C@]2(C1=CC(=O)C(OC)=C2)CC=C)C)C3=CC=4OCOC4C=C3</smiles> is A neolignan with formula C20H20O5 that is isolated from Ocotea cymbarum and Piper wallichii. It is active against a variety of parasites including T. cruzi, the vector for Chagas disease. It has the role of antifeedant. It has the role of trypanocidal drug. It has the role of plant metabolite.      It is also related to or classified as enol ether . It is also related to or classified as enone . It is also related to or classified as neolignan, ring assembly, benzodioxoles, 1-benzofurans, cyclic ketone, olefinic compound.