anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3F)F is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of piperidines, a member of pyrazoles, a secondary carboxamide and a difluorobenzene.
The molecule CCCCCCCC\C=C/CCCCCCCC(N)=O CCCCCCCC\C=C/CCCCCCCC(N)=O is A fatty amide derived from oleic acid. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as primary fatty amide  .
The molecule CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O is an arenesulfonic acid that is pyridoxal 5'-phosphate carrying an additional 2,4-disulfophenylazo substituent at position 6. It has a role as a purinergic receptor P2X antagonist. It is an arenesulfonic acid, a member of azobenzenes, a member of methylpyridines, a monohydroxypyridine, a pyridinecarbaldehyde and an organic phosphate. It derives from a pyridoxal 5'-phosphate. It is a conjugate acid of a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate.
The molecule C=O is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde.
The molecule OC(CC#CC(O)/C=C/CC)C=C OC(CC#CC(O)/C=C/CC)C=C is A glycol that is (8E)-undeca-1,8-dien-5-yne with the two hydroxy substituents located at positions 3 and 7. It is also related to or classified as glycol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as acetylenic compound  . It is also related to or classified as olefinic 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=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=CC(=NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)O)O is an RNA fragment comprised of three guanosine, two adenosine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-G-A-C-C-C-A-C.
The molecule CCCCC/C=C\\C[C@@H]([C@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O)O is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate.
The molecule O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O is A disaccharide that is alpha-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-arabinopyranoside. Its functional parent is alpha-D-mannose . It is also related to or classified as glycosylmannose , beta-D-arabinopyranoside .
The molecule C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[NH+]1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3 is an organic cation that is the conjugate acid of bulbocapnine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bulbocapnine.
The molecule CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) monophosphate(1-). It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a thiamine(1+) monophosphate(1-).
The molecule O=C1O[C@H](C)[C@H]([C@@H]1C)CO[C@@H]2O[C@H](C)[C@H]([C@@H]2C)COC(=O)C[C@@H]3[C@H](C(=O)CC3)C/C=C\CC O=C1O[C@H](C)[C@H]([C@@H]1C)CO[C@@H]2O[C@H](C)[C@H]([C@@H]2C)COC(=O)C[C@@H]3[C@H](C(=O)CC3)C/C=C\CC is Lasiojasmonate B. Its functional parent is jasmonic acid . It is also related to or classified as lipid  .
The molecule COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1 COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1 is A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (sigma2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities. It has the role of anticoronaviral agent . It has the role of sigma-2 receptor agonist . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as piperazines , aromatic ether , tetralins .
The molecule CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+] is an organic potassium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin potassium.
The molecule CCCc1c(nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1)-c1ccc(O)cc1 CCCc1c(nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1)-c1ccc(O)cc1 is A pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. It has the role of estrogen receptor agonist .  It is also related to or classified as phenols  . It is also related to or classified as pyrazoles .
The molecule OC=1C(=C(CCCCCCC/C=C\C/C=C\CC=C)C=CC1)C(O)=O OC=1C(=C(CCCCCCC/C=C\C/C=C\CC=C)C=CC1)C(O)=O is 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .
The molecule O[C@H]1C[NH2+][C@@H](C1)C([O-])=O O[C@H]1C[NH2+][C@@H](C1)C([O-])=O is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule P1(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(OC[C@H]3O[C@H]([C@@H]([C@@H]3O)O1)N4C=NC=5C(=NC=NC54)N)(=O)[O-])O)N6C=NC=7C(NC(=NC76)N)=O)(=O)[O-] P1(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(OC[C@H]3O[C@H]([C@@H]([C@@H]3O)O1)N4C=NC=5C(=NC=NC54)N)(=O)[O-])O)N6C=NC=7C(NC(=NC76)N)=O)(=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3',2'-cGAMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C[N+](C)(C)[C@H](CC1=CC=C(C=C1)O)C(=O)[O-] is a D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine. It is a tyrosine betaine and a D-tyrosine derivative. It is an enantiomer of a L-tyrosine betaine.
The molecule CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1 CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1 is carbutamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .
The molecule C1=CC=C(C=C1)C(C2=CC=CS2)(C(=O)O)O is a 2-hydroxy monocarboxylic acid that is phenylacetic acid bearing hydroxy and 2-thenyl substituents at position 2. It has a role as a hapten. It is a member of thiophenes and a 2-hydroxy monocarboxylic acid. It derives from an acetic acid.
The molecule C(CNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)SS(=O)(=O)[O-] C(CNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)SS(=O)(=O)[O-] is (R)-4'-phospho-S-sulfopantetheine(3-). Its functional parent is D-pantetheine 4'-phosphate(2-) . It is also related to or classified as sulfur oxoanion , organophosphate oxoanion .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is a 1,2-diglyceride where linoleoyl and oleoyl are the two acyl groups. It derives from a linoleic acid and an oleic acid.
The molecule CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC is A D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  . It is also related to or classified as C8 beta-D-glycosyl N-acylsphingosine .
The molecule C1C(=O)NC2=C(C=C(C=C2S1)CC(C(=O)O)N)O is a member of the class of benzothiazines that is 3,4-dihydro-2H-1,4-benzothiazin-3-one bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a lactam, a member of phenols and a non-proteinogenic alpha-amino acid.
The molecule C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C is A steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is calcidiol . It is also related to or classified as seco-cholestane conjugate , steroid glucosiduronic acid anion .
The molecule C(NN=CC1=CC(OC)=C(C=C1)O)(=O)C=2C=CN=CC2 C(NN=CC1=CC(OC)=C(C=C1)O)(=O)C=2C=CN=CC2 is ftivazide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three OH groups of the diphosphate function of of inosine 5'-diphosphate (IDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IDP.
The molecule Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1 Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1 is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP bearing an additional bromo substituent at position 8 on the guanine ring. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has the role of muscle relaxant . It has the role of protein kinase G agonist . Its functional parent is 3',5'-cyclic GMP .  It is also related to or classified as organobromine compound  . It is also related to or classified as 3',5'-cyclic purine nucleotide .
The molecule C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O is a crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has a role as a metabolite and a bacterial metabolite. It is a crown compound, a member of catechols and a macrocyclic lactone.
The molecule C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C is A steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is calcidiol . It is also related to or classified as seco-cholestane conjugate , steroid glucosiduronic acid anion .
The molecule C(C(NCCN(C(C)C)C(C)C)=O)N1C(=O)CCC1 C(C(NCCN(C(C)C)C(C)C)=O)N1C(=O)CCC1 is pramiracetam. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCCCCCCCCCCC(C=O)O is a long-chain aldehyde that is octadecanal in which one of the hydrogens at position 2 is replaced by a hydroxy group. It is a long-chain fatty aldehyde and a secondary alcohol.
The molecule Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1 Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1 is an organophosphate oxoanion that is the conjugate base of 8-bromo-3',5'-cyclic GMP, arising from deprotonation of the phosphate OH group. It is also related to or classified as organophosphate oxoanion .
The molecule [H][C@@]12N(C(=O)\C(C1=O)=C(\C)[O-])C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H] [H][C@@]12N(C(=O)\C(C1=O)=C(\C)[O-])C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H] is an organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3. It is also related to or classified as organic anion .
The molecule C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-difluorophenyl)sulfanyl and 2,6-dichlorophenyl groups respectively It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a pyrimidopyridazine, a difluorobenzene, a dichlorobenzene and an aryl sulfide.
The molecule CNC(=O)N(CCC[C@@H](C(=O)[O-])[NH3+])O is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.
The molecule S(NC1=NC(=CS1)C)(=O)(=O)C2=CC=C(C=C2)N S(NC1=NC(=CS1)C)(=O)(=O)C2=CC=C(C=C2)N is sulfamethylthiazole.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .
The molecule CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O is a pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by carboxy and ethyl groups, respectively. It is used (particularly as the potassium salt, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a member of monochlorobenzenes, a monocarboxylic acid, a pyridazinone and a biaryl. It is a conjugate acid of a clofencet(1-).
The molecule [Na+].Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1 [Na+].Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1 is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has the role of muscle relaxant . It has the role of protein kinase G agonist . It is also related to or classified as organic sodium salt .
The molecule NC(CC=C)C(O)=O NC(CC=C)C(O)=O is A glycine derivative that is glycine substituted by a prop-1-en-3-yl group at position 2. It has the role of EC 4.1.1.15 (glutamate decarboxylase) inhibitor .  It is also related to or classified as alpha-amino acid  . It is also related to or classified as glycine derivative , olefinic compound .
The molecule O=C(NC12CC3CC(C1)CC(C2)C3)C4=NN(C=5C4=CC=CC5)CCCC(O)C O=C(NC12CC3CC(C1)CC(C2)C3)C4=NN(C=5C4=CC=CC5)CCCC(O)C is AKB48 N-(4-hydroxypentyl) metabolite. It is also related to or classified as indazoles , aromatic amide .
The molecule S(NC1=CC(=NS1)C)(=O)(=O)C2=CC=C(C=C2)N S(NC1=CC(=NS1)C)(=O)(=O)C2=CC=C(C=C2)N is sulfasomizole.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .
The molecule C(CCCC/C=C/C1=N[C@H]1C(=O)O)CCCCC=C(Br)Br is a 2H-azirine that is 2H-azirene-2-carboxylic acid substituted by a 13,13-dibromotrideca-1,12-dien-1-yl group at position 3 (the 2R stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid and an organobromine compound. It derives from a 2H-azirine.
The molecule [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O is an doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-galactose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule [Na+].CCCC([O-])=O [Na+].CCCC([O-])=O is an organic sodium salt resulting from the replacement of the proton from the carboxy group of butyric acid by a sodium ion. It has the role of geroprotector . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It is also related to or classified as organic sodium salt .
The molecule [C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H](O)[C@H](O5)C(O)=O)O)O)O)O [C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H](O)[C@H](O5)C(O)=O)O)O)O)O is A tetrasaccharide derivative that is beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl in which the reducing end hydroxy hydrogen has been replaced by a benzyl group. It is also related to or classified as glycoside  . It is also related to or classified as carbohydrate acid derivative , tetrasaccharide derivative .
The molecule [C]#C [C]#C is ethynyl.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as organic radical .
The molecule C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C is A steroid glucuronide anion that is the conjugate base of calcitriol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is calcitriol . It is also related to or classified as seco-cholestane conjugate , steroid glucosiduronic acid anion .
The molecule CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1 CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1 is A carbohydrazide that is L-tryptophan in which the amino and carboxy groups are substituted by tert-butoxycarbonyl and 2-({[2-(2-ethylanilino)-2-oxoethyl]sulfanyl}carbonyl)hydrazinyl groups, respectively. It is a potent and reversible inhibitor of human cathepsin L (IC50 = 56 nM). It has the role of antiplasmodial drug . It has the role of cathepsin L (EC 3.4.22.15) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tert-butyl ester  . It is also related to or classified as carbohydrazide  .  It is also related to or classified as thioester  . It is also related to or classified as L-tryptophan derivative .
The molecule O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O is A pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of UTP(4-) . It is a conjugate acid of UTP(3-) . It is also related to or classified as uridine 5'-phosphate , pyrimidine ribonucleoside 5'-triphosphate .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,10R)-10-hydroxyundec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#17 and a (2E,10R)-10-hydroxyundec-2-enoic acid.
The molecule CC(C)(C)N1C=NC2=C1C(=O)N(C(=O)N2C(C)(C)C)C(C)(C)C CC(C)(C)N1C=NC2=C1C(=O)N(C(=O)N2C(C)(C)C)C(C)(C)C is A deuterated isotopologue of caffeine in which the nine hydrogens contained in the 1, 3, and 7 methyl groups are substituted with deuterium. It has the role of adenosine receptor antagonist . It is also related to or classified as oxopurine , deuterated compound .
The molecule COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1 COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1 is A benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has the role of anxiolytic drug . It has the role of serotonergic agonist .  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzamides , N-alkylpiperazine , N-arylpiperazine , methoxynaphthalene .
The molecule [H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1 [H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1 is solanapyrone E.  It is also related to or classified as solanapyrone  . It is also related to or classified as octahydronaphthalenes .
The molecule C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)[O-])O C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)[O-])O is A phenolate anion that is the conjugate base of 4-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .
The molecule C[NH+]1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1 C[NH+]1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1 is A tertiary ammonium ion that is the conjugate acid of setiptiline obtained by protonation of the tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of setiptiline . It is also related to or classified as tertiary ammonium ion  .