blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: C[C@@H](O)CCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O
Description: The molecule is an (omega-1)-hydroxy fatty acid that is (20R)-20-hydroxyhenicosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (20R)-20-hydroxyhenicosanoic acid.
Molecule SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Description: The molecule is zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3. It is a tautomer of a S-adenosyl-L-homocysteine.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O
Description: The molecule is an amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
Molecule SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccccc1
Description: The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-phenylpropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-phenylpropanoyl-CoA.
Molecule SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](CO)O[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is a branched trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted to the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively. It derives from an alpha-(1->3)-galactobiose and an alpha-L-fucose.
Molecule SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C
Description: The molecule is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent and a nephroprotective agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Description: The molecule is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as icosanoyl and arachidonoyl respectively. It is a phosphatidylcholine 40:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
Molecule SMILES: CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
Description: The molecule is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has a role as a plant metabolite. It is an abietane diterpenoid and a monocarboxylic acid. It is a conjugate acid of an abietate.
Molecule SMILES: C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
Description: The molecule is a 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects. It has a role as an anabolic agent, an androgen and an anti-anaemic agent. It is a 17beta-hydroxy steroid, an enone, a tertiary alcohol, an enol, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid.
Molecule SMILES: CN[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12
Description: The molecule is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a desmethylanhydrotetracycline.
Molecule SMILES: CN(C)C/C=C/C(O)=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
Description: The molecule is a maleate salt obtained by combining afatinib with two molar equivalents of maleic acid. Used for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It contains an afatinib.
Molecule SMILES: CC1(Br)C(Sc2ccccc2[N+](=O)[O-])=Nc2ccccc21
Description: The molecule is a bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine). It has a role as a reagent. It is an aryl sulfide, a C-nitro compound and a bromoindole.
Molecule SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCCCC
Description: The molecule is a glucosylceramide found in Penicillium commune. It has a role as a Penicillium metabolite. It is a beta-D-glucoside and a beta-D-glucosylceramide.
Molecule SMILES: NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Description: The molecule is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl and alpha-D-glucosyl residues linked sequentially (1->4). It is an alpha-D-glucoside and a tetrasaccharide derivative.
Molecule SMILES: c1ccc2c(c1)oc1ccccc12
Description: The molecule is a mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a xenobiotic. It is a member of dibenzofurans, a polycyclic heteroarene and a mancude organic heterotricyclic parent.
Molecule SMILES: COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
Description: The molecule is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is an aromatic ether, a nitrile, a polyether and a secondary amino compound.
Molecule SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
Description: The molecule is an N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. It has a role as a HIV protease inhibitor and an antiviral drug. It is a furofuran, a carbamate ester and a sulfonamide.
Molecule SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid.
Molecule SMILES: CC(=O)O[C@H]1/C(C)=C\C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@H]13)C2(C)C
Description: The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.
Molecule SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)nc1[O-]
Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-beta-L-rhamnose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-beta-L-rhamnose.
Molecule SMILES: CC(C)(CC(=O)O)CC(=O)O
Description: The molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position. It has a role as a metabolite. It derives from a glutaric acid.
Molecule SMILES: C=C[C@@]1(C)CCC(C(C)C)=C[C@@H]1C(=C)C
Description: The molecule is a sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has a role as an apoptosis inducer and a plant metabolite. It is a monocyclic hydrocarbon, a cyclic olefin and a sesquiterpene.
Molecule SMILES: CCC(=O)C1C(=O)CC(C(=O)O)CC1=O
Description: The molecule is a 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. It has a role as an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a 4-oxo monocarboxylic acid and a beta-triketone. It is a conjugate acid of a prohexadione(2-).
Molecule SMILES: C[C@@H](O)CCCC/C=C/C(=O)O
Description: The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-non-2-enoic acid in which the hydrogen at the 8 pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
Molecule SMILES: CC(C)CN=C(O)/C=C/CCCCc1ccc2c(c1)OCO2
Description: The molecule is an enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarmentosum. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, a member of benzodioxoles, an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O
Description: The molecule is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a octaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoate.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as pentadecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 37:0. It derives from a docosanoic acid and a pentadecanoic acid.
Molecule SMILES: C=C(Oc1cccc(C(=O)O)c1)C(=O)O
Description: The molecule is a dicarboxylic acid that is benzoic acid in which the hydrogen at position 3 is replaced by a (1-carboxyvinyl)oxy group. It is a member of benzoic acids, a dicarboxylic acid, an aromatic ether and an enol ether. It derives from an acrylic acid. It is a conjugate acid of a 3-[(1-carboxylatovinyl)oxy]benzoate(2-).
Molecule SMILES: CN[C@@H](C)C(=O)O
Description: The molecule is a methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group. It is a tautomer of a N-methyl-L-alanine zwitterion.
Molecule SMILES: COc1ccc([C@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)cc1OC
Description: The molecule is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2R,3R,4S,5S stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of benzodioxoles, a dimethoxybenzene, a lignan and a member of oxolanes.
Molecule SMILES: COc1cc2c(cc1O)C(=O)[C@H](C)[C@@H](C)C2
Description: The molecule is a lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3S-stereoisomer). It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a member of tetralins, a lignan and a member of guaiacols.
Molecule SMILES: CCC[C@H](CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(O)cc(O)c1)OC(C)=O
Description: The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-(acetoxy)undecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.
Molecule SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
Description: The molecule is a C-glycosyl compound that is luteolin substituted by beta-D-glucopyranosyl moieties at positions 6 and 8 respectively. It is a C-glycosyl compound and a tetrahydroxyflavone. It derives from a luteolin.
Molecule SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Description: The molecule is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
Molecule SMILES: CCCCCCCCCCCCCCCCC
Description: The molecule is a straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. It has a role as a plant metabolite and a volatile oil component.
Molecule SMILES: O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
Description: The molecule is a trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7. It has a role as an antioxidant, a hormone antagonist, a prostaglandin antagonist, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a radical scavenger, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an anti-inflammatory agent and a plant metabolite. It is a conjugate acid of a baicalein(1-).
Molecule SMILES: O=C(O)[C@@H]1CC(O)CN1
Description: The molecule is the amino acid zwitterion formed from 4-hydroxy-L-proline. It is the major microspecies present at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 4-hydroxy-L-proline.
Molecule SMILES: C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@H]4O[C@@]4(C)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1
Description: The molecule is a diterpenoid, a benzoate ester, an epoxide, an organic heterohexacyclic compound, a tertiary alpha-hydroxy ketone and a beta-hydroxy ketone. It has a role as a metabolite.
Molecule SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H](O)CO)[C@@H](O)[C@H]2O)c(O)n1
Description: The molecule is a CDP-glycerol in which the 2-postion of the glycerol portion has R-configuration. It is a conjugate acid of a (2R)-CDP-glycerol(2-).
Molecule SMILES: Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(O)=NOCCO)cc21
Description: The molecule is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, a member of bromobenzenes, a member of monofluorobenzenes, a hydroxamic acid ester and a secondary amino compound.
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.
Molecule SMILES: C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)C[C@H](O)[C@@]23C)[C@@H]1C
Description: The molecule is a phytocassane that is (+)-phytocassane C in which the hydroxy group at position 3 has been oxidised to the give corresponding ketone. It is a diketone and a phytocassane.
Molecule SMILES: Cc1nc(C)c(C(O)=Nc2ccc(F)c(-c3nc4ncc(-c5ccccn5)cn4n3)c2)o1
Description: The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2,4-dimethyl-1,3-oxazole-5-carboxylic acid with the aromatic amino group of 4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline. A proteasome inhibitor known to be active against the three parasites that cause Chagas disease, leishmaniasis and sleeping sickness. It has a role as a proteasome inhibitor and an antileishmanial agent. It is a member of triazolopyrimidines, a member of pyridines, a member of monofluorobenzenes, a member of 1,3-oxazoles, a ring assembly and an aromatic amide.
Molecule SMILES: CC(C)CCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisooctadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisooctadecanoyl-CoA.
Molecule SMILES: OC1=Nc2ccccc2-c2[nH]c3ccccc3c2C1
Description: The molecule is an indolobenzazepine that is 5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine carrying an oxo substituent at position 6. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a lactam and an indolobenzazepine.
Molecule SMILES: Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
Description: The molecule is a piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It is a nitrile, a member of piperidines, a member of pyrimidines and a primary amino compound. It is a conjugate base of an alogliptin(1+).
Molecule SMILES: CC1(C)C=Cc2c(ccc(-c3cc4ccc(O)cc4o3)c2O)O1
Description: The molecule is a chromenol that is 2,2-dimethyl-2H-chromen-5-ol substituted by a 6-hydroxy-1-benzofuran-2-yl group at position 6. It has a role as a plant metabolite. It is a member of 1-benzofurans and a chromenol.
Molecule SMILES: CNc1cc2c(cc1C)nc1c([O-])nc(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)CO
Description: The molecule is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.
Molecule SMILES: C/C(=C\CCC(C)CCCC(C)CCCC(C)C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-2,3-didehydropristanoyl-CoA; major species at pH 7.3 It is a conjugate base of an (E)-2,3-didehydropristanoyl-CoA.
Molecule SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](O)C(=O)O
Description: The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-(2S)-hydroxyglycinate.
Molecule SMILES: CC(C)=CCN=c1ncn(CC[C@H](N)C(=O)O)c2[nH]cnc12
Description: The molecule is a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position. It is a non-proteinogenic L-alpha-amino acid and a 6-isopentenylaminopurine. It derives from a butyric acid. It is a conjugate acid of a discadenine(1-). It is a tautomer of a discadenine zwitterion.
Molecule SMILES: C/C(=C/C(=O)[O-])C(=O)[O-]
Description: The molecule is the dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid. It is a conjugate base of a citraconic acid.
Molecule SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCOCC(OCCO)[C@H]1OCC(OCCO)[C@H]1OCCO
Description: The molecule is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearate group. It has a role as a nonionic surfactant.
Molecule SMILES: CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)ON4C(=O)CCC4=O)CC3)c3ccc(N(C)c4ccccc4)cc3[o+]c2c1.[Cl-]
Description: The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY7 succinimidyl ester(1+).
Molecule SMILES: O=C([O-])C(=O)Cc1c[nH]c2ccccc12
Description: The molecule is a indol-3-yl carboxylic acid anion that is the conjugate base of 3-(indol-3-yl)pyruvic acid It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an indol-3-yl carboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3-(indol-3-yl)pyruvic acid.
Molecule SMILES: C=C1CCC(C(C)C)=C[C@@H]2[C@H](C)CC[C@@H]12
Description: The molecule is a sesquiterpene that is 1,2,3,3a,4,5,6,8a-octahydroazulene carrying methyl, methylidene and isopropyl substituents at positions 1, 4 and 7 respectively. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.
Molecule SMILES: CC1=COC(O)[C@H]2[C@@H]1CC[C@@H]2C
Description: The molecule is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aS,7S,7aR-diastereomer) It is a cyclopentapyran and a lactol.