anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC1C(Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 OC1C(Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 is A hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. Its functional parent is myricetin . It is also related to or classified as 4'-hydroxyflavanones  .  It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as 3',5'-dihydroxyflavanone  . It is also related to or classified as dihydroflavonols  . It is also related to or classified as flavanonol , hexahydroxyflavanone .
The molecule CC[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (2S)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (S)-ethylmalonyl-CoA(5-).
The molecule O[C@H](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\CCCCC O[C@H](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\CCCCC is 10,11-dihydro-12-oxo-LTB4. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .
The molecule [H]O[Te](=O)O[H] [H]O[Te](=O)O[H] is tellurous acid. It is a conjugate acid of hydrogentellurite . It is also related to or classified as tellurium oxoacid .
The molecule O(O)C(CCCCCCCC(O)=O)/C=C/C=C/C/C=C\CC O(O)C(CCCCCCCC(O)=O)/C=C/C=C/C/C=C\CC is 9-HpOTrE. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as octadecatrienoic acid .
The molecule O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO is A glycosylgalactose consisting of alpha-D-galactofuranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactofuranose . Its functional parent is D-galactopyranose . It is also related to or classified as glycosylgalactose .
The molecule C1=2C=CC=CC2C(=CC(C1=O)=O)S(=O)(=O)O C1=2C=CC=CC2C(=CC(C1=O)=O)S(=O)(=O)O is an arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations. It has the role of colorimetric reagent . It is also related to or classified as naphthalenone , arenesulfonic acid .
The molecule COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 3-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.
The molecule [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C is A polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .
The molecule OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)C[C@@H]1OP(OC[C@H]4O[C@@H](N5C=6N=C(NC(C6N=C5)=O)N)C[C@@H]4OP(OC[C@H]7O[C@@H](N8C=C(C(NC8=O)=O)C)C[C@@H]7OP(OC[C@H]9O[C@@H](N%10C=C(C(NC%10=O)=O)C)C[C@@H]9OP(OC[C@H]%11O[C@@H](N%12C=%13N=C(NC(C%13N=C%12)=O)N)C[C@@H]%11OP(OC[C@H]%14O[C@@H](N%15C=%16N=C(NC(C%16N=C%15)=O)N)C[C@@H]%14OP(OC[C@H]%17O[C@@H](N%18C=C(C(NC%18=O)=O)C)C[C@@H]%17OP(OC[C@H]%19O[C@@H](N%20C=%21N=C(NC(C%21N=C%20)=O)N)C[C@@H]%19OP(OC[C@H]%22O[C@@H](N%23C=C(C(NC%23=O)=O)C)C[C@@H]%22OP(OC[C@H]%24O[C@@H](N%25C=%26N=C(NC(C%26N=C%25)=O)N)C[C@@H]%24OP(OC[C@H]%27O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)C[C@@H]%27OP(OC[C@H]%30O[C@@H](N%31C=C(C(NC%31=O)=O)C)C[C@@H]%30OP(OC[C@H]%32O[C@@H](N%33C=C(C(NC%33=O)=O)C)C[C@@H]%32OP(OC[C@H]%34O[C@@H](N%35C=%36N=C(NC(C%36N=C%35)=O)N)C[C@@H]%34OP(OC[C@H]%37O[C@@H](N%38C=%39N=C(NC(C%39N=C%38)=O)N)C[C@@H]%37OP(O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)C[C@@H]1OP(OC[C@H]4O[C@@H](N5C=6N=C(NC(C6N=C5)=O)N)C[C@@H]4OP(OC[C@H]7O[C@@H](N8C=C(C(NC8=O)=O)C)C[C@@H]7OP(OC[C@H]9O[C@@H](N%10C=C(C(NC%10=O)=O)C)C[C@@H]9OP(OC[C@H]%11O[C@@H](N%12C=%13N=C(NC(C%13N=C%12)=O)N)C[C@@H]%11OP(OC[C@H]%14O[C@@H](N%15C=%16N=C(NC(C%16N=C%15)=O)N)C[C@@H]%14OP(OC[C@H]%17O[C@@H](N%18C=C(C(NC%18=O)=O)C)C[C@@H]%17OP(OC[C@H]%19O[C@@H](N%20C=%21N=C(NC(C%21N=C%20)=O)N)C[C@@H]%19OP(OC[C@H]%22O[C@@H](N%23C=C(C(NC%23=O)=O)C)C[C@@H]%22OP(OC[C@H]%24O[C@@H](N%25C=%26N=C(NC(C%26N=C%25)=O)N)C[C@@H]%24OP(OC[C@H]%27O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)C[C@@H]%27OP(OC[C@H]%30O[C@@H](N%31C=C(C(NC%31=O)=O)C)C[C@@H]%30OP(OC[C@H]%32O[C@@H](N%33C=C(C(NC%33=O)=O)C)C[C@@H]%32OP(OC[C@H]%34O[C@@H](N%35C=%36N=C(NC(C%36N=C%35)=O)N)C[C@@H]%34OP(OC[C@H]%37O[C@@H](N%38C=%39N=C(NC(C%39N=C%38)=O)N)C[C@@H]%37OP(O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O is A nucleic acid (single-stranded DNA) aptamer consisting of nine deoxyguanosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence G-G-T-T-G-G-T-G-T-G-G-T-T-G-G. One of a family of aptamers that bind to and lead to the neutralization of autoantibodies (AABs) that are directed against G-protein-coupled receptors (GPCR-AABs). It is also related to or classified as nucleic acid aptamer .
The molecule C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC is A 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O is trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3 is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an environmental contaminant and a xenobiotic. It is a tertiary amino compound and a pyrazolone.
The molecule CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC is a beta-L-Ara4N-lipid A that is isolated from E. coli. It has a role as an Escherichia coli metabolite. It is a beta-L-Ara4N-lipid A, a dodecanoate ester and a tetradecanoate ester. It derives from a lipid A (E. coli). It is a conjugate acid of a beta-L-Ara4N-lipid A(2-) (E. coli).
The molecule C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(O)=O C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(O)=O is A tripeptide comprising of glycine, 2-methyl-L-proline, and L-glutamic acid joined in sequence by peptide linkages.  It is the first and only treatment approved by the FDA specifically indicated for Rett syndrome in adults and pediatric patients two years of age and older. It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . Its functional parent is glycine . Its functional parent is L-glutamic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as tripeptide  . It is also related to or classified as dicarboxylic acid , pyrrolidinecarboxamide , primary amino compound .
The molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is a conjugate acid of pelargonidin 3-O-rutinoside betaine . It is also related to or classified as rutinoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as disaccharide derivative .
The molecule C=1(C(=CC=C(C1Cl)OC=2C=CC=CC2)[N+](=O)[O-])N C=1(C(=CC=C(C1Cl)OC=2C=CC=CC2)[N+](=O)[O-])N is A primary amino compound that is aniline in which the phenyl group has been substituted at positions 2, 3, and 6 by chlorine, phenoxy, and nitro groups, respectively. A protoporphyrinogen oxidase (PPO) inhibitor, it is used as a herbicide against a broad range of weeds in a wide range of crops. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as aromatic ether , C-nitro compound , substituted aniline , primary amino compound , monochlorobenzenes .
The molecule O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is A D-glucopyranuronic acid in which the anomeric centre has beta-configuration. It has the role of metabolite . It is a conjugate acid of beta-D-glucuronate . It is also related to or classified as D-glucopyranuronic acid  .
The molecule CN(C)C\C=C\C(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)=C1 CN(C)C\C=C\C(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)=C1 is A member of the class of indoles that is 1H-indole substituted by a 5-chloro-2-[3-(4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzamido)anilino]pyrimidin-4-yl group at position 3. It is a selective and potent covalent inhibitor of CDK7 that exhibits anti-proliferative effects in cancer cell lines. It has the role of antineoplastic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as organochlorine compound  .  It is also related to or classified as enamide  . It is also related to or classified as benzamides , indoles , aminopyrimidine .
The molecule C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@H](C)CO C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@H](C)CO is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCC[NH+]1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C is the (R)-(+)-enantiomer of bupivacaine(1+). It is a conjugate acid of a dextrobupivacaine. It is an enantiomer of a levobupivacaine(1+).
The molecule C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N is a dipeptide formed from two L-tryptophan residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-tryptophan.
The molecule O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4C(O)CC3C2)OC)=O)C O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4C(O)CC3C2)OC)=O)C is WS79089A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC3=CC=CC=C23 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC3=CC=CC=C23 is an N-glycosyl compound that is 1H-indole in which the hydrogen attached to the nitrogen has been replaced by a beta-D-glucosyl group. A (non-fluorescent) constituent of the death fluorescence compounds of C. elegans. SMID ID: iglu#1. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 1H-indole . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as indoles .
The molecule OC(=O)CNC(=O)c1ccc(O)cc1 OC(=O)CNC(=O)c1ccc(O)cc1 is an N-acylglycine that is the 4-hydroxy derivative of hippuric acid. It has the role of human blood serum metabolite . Its functional parent is N-benzoylglycine . It is a conjugate acid of p-hydroxyhippurate . It is also related to or classified as N-acylglycine  .
The molecule CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C is a retinoid that is all-trans-retinal carrying a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a marine metabolite. It is a retinoid, a secondary allylic alcohol and an enal. It derives from an all-trans-retinal.
The molecule C(C/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C(/C)=C/CC/C(/C)=C/COC[C@@H](COP(=O)([O-])[O-])OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C C(C/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C(/C)=C/CC/C(/C)=C/COC[C@@H](COP(=O)([O-])[O-])OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C is A prenylglycerol phosphate that consists of 1-phosphoglycerol having two all-trans-pentaprenyl groups attached at position 2 and 3; major microspecies at pH 7.3. It is also related to or classified as prenylglycerol phosphate .
The molecule S1SCCC1CCCCC(=O)NCCCC[C@@H](N)C(O)=O S1SCCC1CCCCC(=O)NCCCC[C@@H](N)C(O)=O is Lipoyllysine. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as dithiolanes .
The molecule C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] is an organic sodium salt that is the disodium salt of 4-[(7-phenyl-3-sulfobenzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonic acid. It has a role as a histological dye. It contains an azocarmine B(2-).
The molecule CC1=CCC(C(=C)C=C)C1(C)C CC1=CCC(C(=C)C=C)C1(C)C is A cycloalkene consisting of cyclopentene having a buta-1,3-dien-2-yl group at the 4-position a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It is also related to or classified as cycloalkene  . It is also related to or classified as polyene .
The molecule Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O is A dinitrophenol having the nitro groups at the 2- and 4-positions. It has the role of geroprotector . It has the role of antiseptic drug . It has the role of allergen . It has the role of oxidative phosphorylation inhibitor . It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2,4-dinitrophenol(1-) . It is also related to or classified as dinitrophenol  .
The molecule 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-] 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-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It has the role of cofactor . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3 is 3-cyclohexyl-1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@@]26CC[C@@]1(OC6=O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C is a triterpenoid saponin based on a ursane-skeleton isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a triterpenoid saponin, a delta-lactone, an alpha-L-arabinopyranoside, a monosaccharide derivative and a terpene lactone.
The molecule O=C1C=2C(OC(=C1)C)=C(C3=C(O)C=4C(OC(C)=CC4O)=C5C3=CC(=O)C=C5OC)C6=CC(OC)=CC(=C6C2O)OC O=C1C=2C(OC(=C1)C)=C(C3=C(O)C=4C(OC(C)=CC4O)=C5C3=CC(=O)C=C5OC)C6=CC(OC)=CC(=C6C2O)OC is 8'-O-demythylisonigerone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule N1=C(C(=C(C2=CC=CC=C12)C(=O)N[C@@H](CC)C=3C=CC=CC3)NS(C)(=O)=O)C=4C=CC=CC4 N1=C(C(=C(C2=CC=CC=C12)C(=O)N[C@@H](CC)C=3C=CC=CC3)NS(C)(=O)=O)C=4C=CC=CC4 is A member of the class of quinolines that is the amide obtained by formal condensation of the carboxy group of 3-[(methanesulfonyl)amino]-2-phenylquinoline-4-carboxylic acid with the amino group of (1S)-1-phenylpropan-1-amine. A neurokinin-3 receptor antagonist that has been trialled as a potential drug for treatment of schizophrenia and menopausal symptoms. It has the role of neurokinin-3 receptor antagonist . It has the role of antipsychotic agent . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as sulfonamide  . It is also related to or classified as quinolines , aromatic amide .
The molecule C=1C=C(C=CC1C(NCC([O-])=O)=O)O C=1C=C(C=CC1C(NCC([O-])=O)=O)O is A monocarboxylic acid anion that is the conjugate base of p-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human blood serum metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acylglycinate  .
The molecule C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@H](C(=O)[O-])[NH3+])[NH3+] is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of nocardicin C; major species at pH 7.3. It is a tautomer of a nocardicin C.
The molecule [H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2 [H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2 is 9xi-episterol. It has the role of mouse metabolite . It is also related to or classified as 3beta-sterol  .
The molecule CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O is an oligopeptide that is N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N(2)-carboxy-L-leucinamide in which the carboxy group is protected by a Cbz group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as oligopeptide  . It is also related to or classified as sulfone  . It is also related to or classified as olefinic compound , benzyl ester .
The molecule CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCC(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2,2,2-trifluoroethoxy)acetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
The molecule [H]O[Te]([O-])=O [H]O[Te]([O-])=O is A monovalent inorganic anion obtained by removal of a proton from H2TeO3. It is a conjugate acid of tellurite . It is also related to or classified as tellurium oxoanion , monovalent inorganic anion .
The molecule FC(F)(F)C=1C=C(C=CC1)C(=O)NCC(O)=O FC(F)(F)C=1C=C(C=CC1)C(=O)NCC(O)=O is m-Trifluoromethylhippuric acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .
The molecule O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=C(O)C=CC(O)=C3 O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=C(O)C=CC(O)=C3 is 5,7,2',5'-Tetrahydroxy-6-methoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C is an alpha-L-Fucp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose . Its functional parent is alpha-L-fucose . It is also related to or classified as alpha-L-Fucp-(1->3)-D-Galp  .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as polyprenol diphosphate(3-) , all-trans-polyprenyl diphosphate(3-) .
The molecule 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-] 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-] is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion , organic sulfur anion .
The molecule CC(C(=O)C1=CC=CC=C1)O is an alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent. It is an aromatic ketone and a secondary alpha-hydroxy ketone. It derives from a propiophenone.
The molecule C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 is A sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has the role of human metabolite . Its functional parent is L-methioninate . It is also related to or classified as sulfonium betaine .
The molecule N1(C(=CC=C1C(=C(C(C2=CC(=CC=C2)F)=O)[H])[H])C(=C(C(=O)NO)[H])[H])C N1(C(=CC=C1C(=C(C(C2=CC(=CC=C2)F)=O)[H])[H])C(=C(C(=O)NO)[H])[H])C 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 the role of EC 3.5.1.98 (histone deacetylase) inhibitor .   It is also related to or classified as enone  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as hydroxamic acid , pyrroles , aromatic ketone .
The molecule O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C is 6-O-methyl-7-O-alpha-rhamnopyranosyldaidzein. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .