mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1C=CN[C@H]1C(O)=O</smiles> is A pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively. It is also related to or classified as pyrroline . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C(CCCCO)CCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 11-hydroxyundecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from an 11-hydroxyundecanoic acid.
The molecule <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=C(OC)C=C3</smiles> is 3,3',5-Trihydroxy-4',7-dimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)CO)O)O</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.
The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)([C@H](O)C=C4)C)C)=O</smiles> is Asperolide A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O(C(=O)C(=NOC)C(OC)=O)C</smiles> is Propanedioic acid, (methoxyimino)-, dimethyl ester. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>O(C(=O)CCCCC)[C@@H](CO)COC(=O)CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which both acyl groups are specified as hexanoyl. Its functional parent is hexanoic acid. It is also related to or classified as 1,2-dihexanoylglycerol . It is also related to or classified as 1,2-diacyl-sn-glycerol .
The molecule <smiles>C1=CC=C(C(=C1)C=O)C=O</smiles> is a dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. It has a role as an epitope. It is a dialdehyde and a member of benzaldehydes.
The molecule <smiles>CCCCC/C=C\\CC1C(O1)CCCCCCCC(=O)O</smiles> is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9(10)-EpOME(1-).
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is a conjugate acid of acarbose. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[Ac]</smiles> is actinium atom. It is also related to or classified as actinoid atom . It is also related to or classified as scandium group element atom, f-block element atom.
The molecule <smiles>[H]C(=O)[C@H](O)C[C@H](O)[C@@H](C)O</smiles> is an aldehydo-paratose that has D-configuration. It is also related to or classified as D-paratose, aldehydo-paratose.
The molecule <smiles>COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5cc(OC)c(OC)cc45)c3C[C@H]12</smiles> is Bleekerine. It is also related to or classified as methyl ester . It is also related to or classified as beta-carbolines.
The molecule <smiles>C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)C[C@@H]5[C@@H]1C(=C(C5=O)O)C)C(=O)N[C@H]4CC6=CNC7=CC=CC=C76)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=C(O)C=CC(OC)=C3</smiles> is 2',3,5-Trihydroxy-5',7-dimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C=12C=CC(=CC1C(=CC(O2)=O)O)Cl</smiles> is A hydroxycoumarin that is coumarin in which a hydroxy group replaces the hydrogen at position 4 and a chloro substituent replaces the hydrogen at position 6. It is also related to or classified as organochlorine compound . It is also related to or classified as hydroxycoumarin.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@@]3([C@]1(O)[C@H](O[C@@H](C3)CC(=O)N)CCC)O</smiles> is Hypogeamicin C. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>OC[C@H](OC(CCCCCCC/C=C\C[C@H](CCCCCC)O)=O)COC(CCCCCCC\C=C\C[C@@H](O)CCCCCC)=O</smiles> is A 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as 12-hydroxy-(9Z)-octadecenoyl. It is also related to or classified as 1,2-diacyl-sn-glycerol .
The molecule <smiles>C1C=C(OC1=O)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate base of a 5-oxo-4,5-dihydro-2-furylacetic acid.
The molecule <smiles>CC1=C(C=C(OC1=O)/C=C/C(=C/C(=C/C2=CC=CC=C2)/C)/C)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4,a methyl group at position 3 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
The molecule <smiles>[NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tryptophan; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(CN)C1=CC=CC=C1</smiles> is A phenylalkylamine that is propan-1-amine substituted by a phenyl group at position 2. It is classified as a doping agent by the World Anti-Doping Agency. It has the role of antihypotensive agent.  It is also related to or classified as phenylalkylamine . It is also related to or classified as benzenes.
The molecule <smiles>O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@](CC=C3)(C1=O)C)[H])C(O)=O)C[C@@]([C@@H](O)C4)(C(C5)=C)[H])[H]</smiles> is Gibberellin A121. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4</smiles> is a triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has a role as an anxiolytic drug, an anticonvulsant and a GABA modulator. It is a member of triazoles and a triazolobenzodiazepine.
The molecule <smiles>N[C@@H]1CN(CC11CC1)c1c(F)cc2c(c1Cl)n(cc(C(O)=O)c2=O)[C@@H]1C[C@@H]1F</smiles> is Sitafloxacin. It is also related to or classified as quinolines, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5N)N)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)O)[C@@H]([C@H]4O)O)CN)O)[C@@H](O)[C@H]3O</smiles> is A aminoglycoside phosphate obtained by formal condensation of the phosphate group of AMP with the 4'-hydroxy group of kanamycin A. Its functional parent is adenosine 5'-monophosphate. Its functional parent is kanamycin A. It is also related to or classified as aminoglycoside phosphate, adenosine 5'-phosphate.
The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@H]3O[C@@H]([C@@H](OC)[C@@H]([C@@H]3O)OC(=O)N)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CC=C(C)C)O</smiles> is TPU-0031-B.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C=1C2=C(C=CC1)SC(=C2)C(=O)N[C@@H](CC(C)C)C(=O)N3CCN(CC3)C(=O)[C@H](CO)NS(C=4C=CC(=CC4Cl)Cl)(=O)=O</smiles> is A tertiary carboxamide that is piperazine in which one of the amino groups has undergone condensation with the carboxy group of N-[(2,4-dichlorophenyl)sulfonyl]-L-serine, while the other has undergone condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)-L-leucine. It is a cell-permeable, potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. It has the role of TRPV4 agonist. It is also related to or classified as tertiary carboxamide . It is also related to or classified as dichlorobenzene . It is also related to or classified as aromatic primary alcohol . It is also related to or classified as sulfonamide . It is also related to or classified as 1-benzothiophenes, N-acylpiperazine.
The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)[O-]</smiles> is the methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic and an anticoronaviral agent. It contains a benzatropine.
The molecule <smiles>[H][Te+][H]</smiles> is dihydridotellurium(.1+). It is also related to or classified as tellurium hydride, inorganic radical cation.
The molecule <smiles>P(/C=C/C[NH2+]C)(O)([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>OCCCCCCO</smiles> is A diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is also related to or classified as primary alcohol . It is also related to or classified as diol .
The molecule <smiles>O=C(C1=CC=C2N=C(C3=CC=CC=C3O)NC2=C1)NOCC=C</smiles> is x5050 is a REST inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CCCCCCO)CCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is tridecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a tridecanoic acid.
The molecule <smiles>C(Nc1ncnc2[nH]cnc12)c1ccccc1</smiles> is A member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a benzyl group. It has the role of cytokinin. It has the role of plant metabolite. Its functional parent is adenine. It is also related to or classified as 6-aminopurines .
The molecule <smiles>O1C(C(O)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC=C(OC)C=C3</smiles> is 3,5,7-Trihydroxy-4',6-dimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC3=C4C(=C2)C(=[S+][Ni-]4SC3=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> is A nickel coordination entity obtained by complexation of nickel(II) with pyridinium-3,5-bisthiocarboxylic acid mononucleotide. It has the role of cofactor. Its functional parent is nicotinic acid D-ribonucleotide. It is a conjugate acid of Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-). It is also related to or classified as nucleoside 5'-monophosphate . It is also related to or classified as nickel coordination entity, pyridine nucleotide.
The molecule <smiles>O=C(OC)C12OC1C=CC=C2</smiles> is 1-carbomethoxybenzene 1,2-oxide. It is also related to or classified as epoxide . It is also related to or classified as carboxylic acid .
The molecule <smiles>N([C@@H](CCCNC(N)=[NH2+])B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O</smiles> is A guanidinium ion resulting from the protonation of the guanidino group of Ac-(D)Phe-Pro-boroArg-OH. The major species at pH 7.3. It is a conjugate acid of Ac-(D)Phe-Pro-boroArg-OH. It is also related to or classified as guanidinium ion .
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O</smiles> is a flavone C-glycoside that consists of chrysoeriol carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol, a monomethoxyflavone and a flavone C-glycoside. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.
The molecule <smiles>O=C1C(CNC(C2=C3C=NN(C(C)C)C3=CC(C4=CN=C(N5CCN(C(C)C)CC5)C=C4)=C2)=O)=C(CCC)C=C(C)N1</smiles> is uNC1999 is a SAM-competitive, potent and selective inhibitor of EZH2/1. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC=CC2=C1NC=3C=CC=CC3N2</smiles> is A member of the class of phenazines obtained by hydrogenation of the 5 and 10 positions of phenazine. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as phenazines.
The molecule <smiles>C[C@]12C[C@@H](C[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(O4)C=CC=C5OC)O</smiles> is a bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer). It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, an organic heteropentacyclic compound, a cyclic ketone, a bridged compound and a cyclic ketal.
The molecule <smiles>[NH3+][C@@H](CCCC([O-])=O)C([O-])=O</smiles> is conjugate base of L-2-aminoadipic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of L-2-aminoadipate(2-). It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(S)=O)C(S)=O)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> is A pyridine nucleotide having pyridinium-3,5-bisthiocarboxylic acid as the nucleobase. Its functional parent is nicotinic acid D-ribonucleotide. It is a conjugate acid of pyridinium-3,5-bisthiocarboxylate mononucleotide(3-). It is also related to or classified as nucleoside 5'-monophosphate . It is also related to or classified as monothiocarboxylic acid, pyridine nucleotide.
The molecule <smiles>O=C1O[C@]2(OC)[C@](O)(C3=C(C(O)=C(CC)C(=C3)OC)C(C2)=O)C[C@H]1O</smiles> is Perenniporide D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>N[C@@H](Cc1cccc(Cl)c1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the meta-hydrogens of the phenyl group has been replaced by a chlorine. It is also related to or classified as chloroamino acid, monochlorobenzenes, non-proteinogenic L-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>C1(=CNC2=C1C=CC(=C2)Cl)CC(C(=O)O)N</smiles> is A tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine.  It is also related to or classified as organochlorine compound . It is also related to or classified as tryptophan derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>COC1=CC(=C2C(=C1)C=C3C[C@H](OC(=O)C3=C2O)CC(=O)OC)O</smiles> is a naphthopyran that is 3,4-dihydro-naphtho[2,3-c]pyran-1-one which is sustituted by a 2-methoxy-2-oxoethyl group at position 3, a methoxy group at position 7, and hydroxy groups at positions 9 and 10 (the 3S enantiomer). It is produced by the fungus Paecilomyces variotii, isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. The biological precursor of viriditoxin. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a methyl ester, a delta-lactone and a naphtho-alpha-pyrone.
The molecule <smiles>C[NH+](C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1</smiles> is A tertiary ammonium ion obtained by protonation of the tertiary amino group of PJ34. It is the major species at pH 7.3. It is a conjugate acid of PJ34. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C(O)=O</smiles> is phaseic acid. It has the role of metabolite. It is a conjugate acid of phaseic acid anion. It is also related to or classified as apo carotenoid sesquiterpenoid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3O[C@@H](CCC3C=C2)C4=CC=5OCOC5C=C4)CO</smiles> is 7-Hydroxy-3',4'-methylenedioxyflavan 7-O-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CC[NH3+])C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]</smiles> is a peptide cation that is the conjugate acid of beta-alanyl-L-lysine zwitterion, arising from the protonation of one of the amino groups. Major species at pH 7.3. It is a conjugate acid of a beta-alanyl-L-lysine zwitterion.
The molecule <smiles>C12=C(N=C(C=N1)[C@H]([C@H](C)O)O)C(NC(=N2)N)=O</smiles> is A biopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is also related to or classified as biopterin .
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(S)=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3-sulfanylcarbonyl-5-carboxylic acid mononucleotide with the phosphste group of AMP. Its functional parent is pyridinium-3,5-biscarboxylic acid mononucleotide. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate(3-). It is also related to or classified as pyridine nucleotide, adenosine 5'-phosphate, acyclic mixed acid anhydride.
The molecule <smiles>[H]C1(OC2(OC(CC=CC=3N=C(OC3)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C)C(O)C2)C(C)(C)C1OP(=O)(O)O)C(OC)CC(O)C(C)C(O)C(C=C(C(=CC=CC(=CC#N)C)C)C)C</smiles> is A natural product with formula C50H81N4O15P. It is a cytotoxic compound isolated from the Japanese marine sponge Discodermia calyx. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It has the role of animal metabolite. It has the role of marine metabolite. 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 ether .  It is also related to or classified as secondary alcohol . It is also related to or classified as organic phosphate, oxaspiro compound, 1,3-oxazoles, tertiary amino compound, olefinic compound.
The molecule <smiles>[Tl]</smiles> is A metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot). It is also related to or classified as post-transition metal atom, boron group element atom.
The molecule <smiles>O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)O)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)O)C(=O)O)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C</smiles> is Cryptoporic acid D. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CNCC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by 4-[(methylamino)methyl]phenyl, fluoro and aminocarbonyl groups at positions 2, 5, and 7, respectively. It is a potent inhibitor of poly(ADP-ribose) polymerases PARP1 and PARP2 (IC50 of 3.2 nM and 1.9 nM, respectively). The compound exhibits anti-cancer properties and has also shown promising antiviral activity against the virus that causes COVID-19. It has the role of anticoronaviral agent. It has the role of antineoplastic agent. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as primary carboxamide . It is also related to or classified as organofluorine compound . It is also related to or classified as 1-benzofurans, secondary amino compound.
The molecule <smiles>C1(=CNC2=C1C=CC(=C2)Cl)C[C@H](C(=O)O)N</smiles> is A D-alpha-amino acid that is 6-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is also related to or classified as 6-chlorotryptophan . It is also related to or classified as D-alpha-amino acid . It is also related to or classified as D-tryptophan derivative.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a cholanic acid conjugate anion. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid.
The molecule <smiles>O=C1C=C2C3=C(OC([C@@]2(O)CC1)(C)C)C=CC(=C3)O</smiles> is (+/-)-cochlearol X. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Oc1ccc2c(O)cc(nc2c1O)C([O-])=O</smiles> is the conjugate base of 7,8-dihydroxykynurenic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> is the diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group. It has the role of mouse metabolite. It is also related to or classified as thiamine phosphate, 1,3-thiazolium cation, aminopyrimidine.
The molecule <smiles>C[C@@H](C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the (much less active) enantiomer of the proherbicide haloxyfop-P-methyl. It derives from a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P-methyl.
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3,5-biscarboxylic acid mononucleotide with the phosphste group of AMP. Its functional parent is pyridinium-3,5-biscarboxylic acid mononucleotide. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-). It is also related to or classified as pyridine nucleotide, adenosine 5'-phosphate, acyclic mixed acid anhydride.
The molecule <smiles>O1C(CCCC1(C)C=C)(C)C</smiles> is A member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is also related to or classified as oxanes, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid, a polyacyl alpha,alpha-trehalose derivative and an octanoate ester. It derives from an alpha,alpha-trehalose.
The molecule <smiles>[Ge]</smiles> is germanium atom.  It is also related to or classified as nonmetal atom . It is also related to or classified as metalloid atom, carbon group element atom.