anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H]C(O)=N [H]C(O)=N is A carboximidic acid that is  formic acid in which the carbonyl oxygen is replaced by an imino group. Its functional parent is formic acid . It is also related to or classified as carboximidic acid , one-carbon compound .
The molecule CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO is (2S,3R)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCC(C)C(C)O is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a plant metabolite, a biomarker and a human xenobiotic metabolite.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O is an amino trisaccharide consisting of an alpha-D-mannopyranosyl residue and two 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule N(C(=O)C=1C(=NOC1C)C2=C(C=CC=C2F)Cl)[C@@H]([C@@]3(N[C@H](C(S3)(C)C)C(O)=O)[H])C(=O)NCCCC[C@@H](C(=O)O)N N(C(=O)C=1C(=NOC1C)C2=C(C=CC=C2F)Cl)[C@@H]([C@@]3(N[C@H](C(S3)(C)C)C(O)=O)[H])C(=O)NCCCC[C@@H](C(=O)O)N is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of flucloxacillin by the epsilon-amino group of the L-lysine molecule. Its functional parent is flucloxacillin . It is also related to or classified as L-lysine derivative .
The molecule N[C@H](C(O)=O)CC1=CC(Cl)=C(C(Cl)=C1)OCC2=C3OC(C4=CC=CC=C4)=NC3=CC(N)=C2.Cl.Cl N[C@H](C(O)=O)CC1=CC(Cl)=C(C(Cl)=C1)OCC2=C3OC(C4=CC=CC=C4)=NC3=CC(N)=C2.Cl.Cl is kYT 0353 is a potent and selective inhibitor of L-type amino acid transporter 1 (LAT1). It is also related to or classified as organic molecular entity .
The molecule O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C4O)CO O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C4O)CO is Isolariciresinol 9'-O-alpha-L-arabinofuranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C is an organic cation that is phenothiazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure A'.
The molecule CC(C)[C@H](N)C([O-])=O CC(C)[C@H](N)C([O-])=O is the L-enantiomer of valinate. It has the role of plant metabolite . It is also related to or classified as valinate  . It is also related to or classified as L-alpha-amino acid anion  .
The molecule C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O is a dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin.
The molecule C1(Cl)=CC=CC(=C1NC2=CC=CC=C2CC(=O)O)Cl C1(Cl)=CC=CC(=C1NC2=CC=CC=C2CC(=O)O)Cl is A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of xenobiotic . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is phenylacetic acid . Its functional parent is diphenylamine . It is a conjugate acid of diclofenac(1-) . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , amino acid , aromatic amine , secondary amino compound .
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C(C3OC=4C(CC3O)=C(O)C=C(O)C4)C=CC2O)CO O1C(C(O)C(O)C(O)C1OC=2C=C(C3OC=4C(CC3O)=C(O)C=C(O)C4)C=CC2O)CO is Catechin 3'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule 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)NC=O is a dTDP-sugar having 4-formamido-4,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-alpha-D-glucose. It is a conjugate acid of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-).
The molecule C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC is LSM-40164. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O is a pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-monophosphate. It is a conjugate acid of a uridine 5'-monophosphate(2-).
The molecule C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)[O-] is a flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a luteolin.
The molecule N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=CC=C2)NC(N3CC(NC(C3=O)=O)CC)=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=CC=C2)NC(N3CC(NC(C3=O)=O)CC)=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. Its functional parent is piperacillin . It is also related to or classified as L-lysine derivative .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C is N-[(4R,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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 C=C1CC1CC(C(=O)O)N is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. The phytotoxin known as hypoglycin A is a mixture of the diastereoisomers that have L configuration at the amino-bearing carbon. It is a non-proteinogenic alpha-amino acid, a member of cyclopropanes and an olefinic compound.
The molecule C1=C(C=CC(=C1)C(C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4 C1=C(C=CC(=C1)C(C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4 is A member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is also related to or classified as aromatic amine , triazoles , benzothiazoles , secondary amino compound .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=C(NC5=O)N)CO)O)O is a (3'->5')-dinucleotide composed from guanosine and cytidine units. It is a guanyl ribonucleotide and a (3'->5')-dinucleotide. It is a conjugate acid of a guanylyl-(3'->5')-cytidine(1-).
The molecule CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O is an N-acetyl-L-amino acid that is L-arginine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has the role of human metabolite . It is a conjugate acid of N(alpha)-acetyl-L-argininate . It is also related to or classified as N-acetyl-L-amino acid .
The molecule C1C[C@H](N(C1)C(=O)CNC(=O)[C@H](CC(=O)O)N)C(=O)O is a tripeptide composed of L-aspartic acid, glycine, and L-proline units joined in sequence. It derives from a L-aspartic acid, a glycine and a L-proline.
The molecule C(C(CCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O C(C(CCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylnonanoic acid. It is a conjugate acid of 2-hydroxy-3-methylnonanoyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA , hydroxy fatty acyl-CoA , medium-chain fatty acyl-CoA .
The molecule C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3 is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1 and two hydroxy substituents at positions 7 and 8. It is a benzazepine, a member of catechols and a secondary amino compound.
The molecule [NH3+][C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)[O-])C(=O)[O-] [NH3+][C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)[O-])C(=O)[O-] is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-phenylacetohydroximate. Major microspecies at pH 7.3. It is also related to or classified as S-substituted glutathione(1-)  .
The molecule CC(=O)NCC(=O)NC is an amino acid amide that is methylglycinamide with an acetyl group substituent on the amino group. It is an amino acid amide and a glycine derivative. It derives from a glycinamide.
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)CO O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)CO is Catechin 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule OC1CC2C3C([C@@]4(C(=CC3)CC(O)CC4)C)CC[C@@]2(C1=O)C OC1CC2C3C([C@@]4(C(=CC3)CC(O)CC4)C)CC[C@@]2(C1=O)C is 16a-Hydroxydehydroisoandrosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4 COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4 is [(8R,9S,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule 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 is an amino trisaccharide that is D-mannopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Manp, a N-acetyl-beta-D-glucosamine and a D-mannopyranose.
The molecule C(C(CCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O C(C(CCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylundecanoic acid. It is a conjugate acid of 2-hydroxy-3-methylundecanoyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA , hydroxy fatty acyl-CoA , medium-chain fatty acyl-CoA .
The molecule CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C is 4-fluoro-N-[(5R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CS(=O)(=O)C1=C(C=C(C(=C1)Cl)C2=CC(=C(C=C2Cl)S(=O)(=O)C)Cl)Cl is an member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups. It is a sulfone, a member of biphenyls and a dichlorobenzene. It derives from a 2,2',5,5'-tetrachlorobiphenyl.
The molecule CC1=C(SC(=N1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C CC1=C(SC(=N1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C is (2R,3S,4R)-1-(4,5-dimethyl-2-thiazolyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C is a diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has a role as an antineoplastic agent, an anti-inflammatory agent and an immunosuppressive agent. It is a cyclic ketone, an organic heteroheptacyclic compound, a diterpene triepoxide and a butenolide.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.
The molecule C=1C=C(O[13CH3])C=CC1NC(C)=O C=1C=C(O[13CH3])C=CC1NC(C)=O is A (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). It has the role of diagnostic agent . It has the role of isotopic tracer . It is also related to or classified as (13)C-modified compound , acetamides , aromatic ether .
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1(C(/C=C/C2=CC=C(C=C2)O)=O)=CC=CC=C1O C1(C(/C=C/C2=CC=C(C=C2)O)=O)=CC=CC=C1O is A member of the class of chalcones that is trans-chalcone hydroxylated at C-2' and C-4. It is also related to or classified as trans-chalcone  .
The molecule C1CN(CCN1C[C@@H](CO)O)C2=CC=CC=C2 is a member of the class of N-arylpiperazines that is N-phenylpiperazine in which the amino hydrogen is replaced by a 2,3-dihydroxypropyl group (the S-enantiomer). A peripherally acting antitussive drug that is used as an alternative to opioids. It has a role as an antitussive. It is a N-alkylpiperazine, a N-arylpiperazine and a secondary alcohol.
The molecule O[C@H]1[C@]2([C@]([C@]3([C@](C1)([C@H](CC3)C(O)=O)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H] O[C@H]1[C@]2([C@]([C@]3([C@](C1)([C@H](CC3)C(O)=O)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H] is 11b-Hydroxyprogesterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule C(=O)(OC)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO C(=O)(OC)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO is A methyl ester derived from tuberonic acid. It has the role of plant metabolite . Its functional parent is tuberonic acid . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as methyl ester  . It is also related to or classified as cyclopentanones .
The molecule CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC=O)O is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopropanoic acid. It derives from a 3-oxopropanoic acid. It is a conjugate acid of a 3-oxopropanoyl-CoA(4-).
The molecule CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F is talazoparib is an orally available small molecule inhibitor of the DNA repair enzyme poly ADP-ribose polymerase (PARP) which is used as an antineoplastic agent in the treatment of selected cases of breast cancer. Talazoparib is associated with a moderate rate of serum aminotransferase elevations during therapy and is suspected to cause rare instances of clinically apparent acute liver injury. It is also related to or classified as organic molecular entity .
The molecule O=C1N(C(C(=O)N(C1=C)C(=O)/C=C/C=C/C=C/C=C\CNC(=O)C(C(O)/C(=C\C=C/C=C/CC=2OC=NC2)/C)(C)C)C(OC)C)C O=C1N(C(C(=O)N(C1=C)C(=O)/C=C/C=C/C=C/C=C\CNC(=O)C(C(O)/C(=C\C=C/C=C/CC=2OC=NC2)/C)(C)C)C(OC)C)C is Neocurromycin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(CCNCCCCN)CN is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is a triamine and a polyazaalkane. It is a conjugate base of a sym-homospermidinium(3+).
The molecule CCCCNC=O is a member of the class of formamides that is formamide substituted by a butyl group at the N atom. It has a role as a human metabolite. It derives from a formamide.
The molecule CC1=NC=C(C(=N1)N)CNC=O is a member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is an aminopyrimidine and a member of formamides.
The molecule C=1C=C(OC)C=CC1NC(C)=O C=1C=C(OC)C=CC1NC(C)=O is A member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. Its functional parent is paracetamol . Its functional parent is p-anisidine . It is also related to or classified as acetamides , aromatic ether .
The molecule [Co] is a cobalt group element atom that has atomic number 27. It has a role as a micronutrient. It is a cobalt group element atom and a metal allergen.
The molecule [NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O [NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has the role of plant metabolite . It is also related to or classified as amino-acid zwitterion .
The molecule C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N is a gamma-glutamyl phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a L-gamma-glutamyl phosphate(2-). It is an enantiomer of a D-gamma-glutamyl phosphate.
The molecule C[S+](C)CC[C@H](N)C([O-])=O C[S+](C)CC[C@H](N)C([O-])=O is A sulfonium betaine that is a conjugate base of S-methyl-L-methionine obtained by the deprotonation of the carboxy group. Its functional parent is L-methioninate . It is also related to or classified as methyl-L-methionine , sulfonium betaine .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](CC(O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)O)CO)O)O is a branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 mutant of the core oligosaccharide of Neisseria meningitidis.
The molecule COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O is a monomethoxyflavone that is quercetin methylated at position 7. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
The molecule C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2 C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2 is (4S,7R)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4 is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-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 CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of novobiocic acid. It is also related to or classified as organic anion .
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CCOCC4)CO C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CCOCC4)CO is (2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .