blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)ccc1O
Description: The molecule is a flavonoid oxoanion that is the conjugate base of isorhamnetin, arising from the deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isorhamnetin.
Molecule SMILES: N=c1[nH]c2ccc(N=C(O)CCCC(=O)O)cc2[nH]1
Description: The molecule is a zwitterion obtained by transfer of a proton from the carboxy group to position 3 of the benzimidazole ring of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid. It is a zwitterion and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
Description: The molecule is an amino disaccharide consisting of beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from a beta-D-glucose and a N-acetyl-beta-D-glucosamine.
Molecule SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
Description: The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant, an anxiolytic drug, an anticonvulsant and a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound.
Molecule SMILES: CC[C@H](N=C(O)CCC(=O)C(=O)O)C(O)=NCC(=O)O
Description: The molecule is a dipeptide that is N-[(2S)-2-aminobutanoyl]glycine in which the terminal amino group has been acylated by formal condensation of the 5-carboxy group of 2-oxopentanedioic acid. It is a dipeptide, a secondary carboxamide and an oxo dicarboxylic acid. It is a conjugate acid of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-).
Molecule SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
Description: The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides.
Molecule SMILES: O=C(O)/C=C\c1cnc[nH]1
Description: The molecule is a urocanic acid in which the double bond of the carboxyethene moiety has Z configuration. It is a conjugate acid of a cis-urocanate.
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO
Description: The molecule is a cationic sphingoid that is the conjugate acid of 3-dehydrosphinganine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 3-dehydrosphinganine.
Molecule SMILES: CC(C)[C@H](N=C(O)[C@@H](N)CCC(=N)O)C(=O)O
Description: The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-valine. It derives from a L-glutamine and a L-valine.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](CO)O[C@H]1O
Description: The molecule is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.
Molecule SMILES: [Li]
Description: The molecule is the stable isotope of lithium with relative atomic mass 7.016004, 92.5 atom percent natural abundance and nuclear spin 3/2.
Molecule SMILES: c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1
Description: The molecule is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (S)-enantiomer of tetrindole. It is a conjugate base of a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole.
Molecule SMILES: C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
Description: The molecule is a piperidine alkaloid that is decahydronaphtho[2,3-c]furan-1(3H)-one substituted by a methyl group at position 3 and a 2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias. It has a role as a muscarinic antagonist. It is a piperidine alkaloid, a gamma-lactone and an organic heterotricyclic compound.
Molecule SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
Description: The molecule is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position and a hydroxy group at the 17alpha-position. It is a monocarboxylic acid, a 20-oxo steroid, an oxime O-ether, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone 3-O-(carboxymethyl)oxime.
Molecule SMILES: Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
Description: The molecule is a sulfonamide that is sulfanilamide substituted at the sulfonamide nitrogen by a 4-carboxyphenyl group. It has a role as an allergen. It is a sulfonamide and a member of benzoic acids. It derives from a sulfanilamide.
Molecule SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl and acetyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
Molecule SMILES: N=C([O-])C1=CN([C@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NADH; major species at pH 7.3. It is a conjugate base of an alpha-NADH.
Molecule SMILES: C[C@@H](O)CCCCCC[C@@H](O)CC(=O)O
Description: The molecule is an (omega-1)-hydroxy fatty acid that is (10R)-10-hydroxyundecanoic 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 medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (10R)-10-hydroxyundecanoic acid.
Molecule SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCC[C@@H](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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-).
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=N[C@@H](CC(C)C)C(=O)O
Description: The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-oleoyl-L-leucine.
Molecule SMILES: C[C@@H]1O[C@@H](CC2Cc3cc(O)cc(O)c3C(=O)O2)CCC1O
Description: The molecule is a member of the class of isocoumarins that is asperentin substituted by an additional hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols. It derives from an asperentin.
Molecule SMILES: NCC(O)=N[C@@H](Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1
Description: The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
Molecule SMILES: C[C@H](CCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Description: The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#24 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#24.
Molecule SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
Description: The molecule is an organic sodium salt which is the disodium salt of dexamethasone phosphate. It has a role as a glucocorticoid receptor agonist. It contains a dexamethasone phosphate(2-).
Molecule SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
Description: The molecule is a flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component. It has a role as a metabolite. It is a flavanone 7-O-beta-D-glucoside, a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monosaccharide derivative and a member of 4'-methoxyflavanones. It derives from a hesperetin.
Molecule SMILES: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Description: The molecule is a carotenol that is a natural xanthophyll pigment. It was formerly used as a food colourant (E161d), but approval for this purpose has been withdrawn throughout the European Union. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a gamma-carotene.
Molecule SMILES: C[C@@H](O)C(=O)O.C[C@H](O)C(=O)O
Description: The molecule is a racemate comprising equimolar amounts of (R)- and (S)-lactic acid. It has a role as a food acidity regulator. It contains a (S)-lactic acid and a (R)-lactic acid. It is a conjugate acid of a lactate.
Molecule SMILES: CC12C(O)=NC(O)=NC1C1N=C(O)NC(=N)C12
Description: The molecule is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione carrying additional methyl and amino substituents at positions 4a and 5 respectively. It has a role as a Mycoplasma genitalium metabolite.
Molecule SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C=O
Description: The molecule is a C21-steroid that is progesterone carrying two additional oxo substituents at positions 11 and 21 It is a 21-oxo steroid, an 11-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid and a steroid aldehyde. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
Molecule SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O
Description: The molecule is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying a palmitoyl group at position 2 and three stearoyl groups at positions 3, 6 and 6' It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a trehalose sulfate and a sulfoglycolipid. It is a conjugate acid of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-).
Molecule SMILES: O=C([O-])CCc1nc[nH]c1O
Description: The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide.
Molecule SMILES: C[C@H](C(=O)O)c1ccc(C2CCCCC2)c2ccccc12
Description: The molecule is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (R)-vedaprofen.
Molecule SMILES: COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1
Description: The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 4' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from an isoflavanone.
Molecule SMILES: CC(C)c1ccc(O)c2c1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C
Description: The molecule is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a hydroxy group at position 11, a propan-2-yl group at position 14 and a carboxy group at position 16. It has been isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and a monocarboxylic acid.
Molecule SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3ccc([C@@H]4Cc5cccc(O)c5C(=O)O4)cc3)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Description: The molecule is a member of the class of dihydroisocoumarins that is hydrangenol attached to a 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a disaccharide derivative and a member of phenols. It derives from a hydrangenol.
Molecule SMILES: C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(/O)c3ccc(O)c(O)c3)C1=O)C2=O
Description: The molecule is a member of the class of benzophenones isolated from the stem bark of Allanblackia stuhlmannii and has been shown to exhibit antileishmanial and anticholinesterase activity. It has a role as a metabolite, an apoptosis inducer, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of benzophenones, a polyphenol and a bridged compound.
Molecule SMILES: CC([O-])=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O
Description: The molecule is a ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-acetylneuraminic acid.
Molecule SMILES: COC(=O)c1nc(C2CC2)[nH]c(=N)c1Cl
Description: The molecule is a pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor. It has a role as a herbicide and a synthetic auxin. It is a pyrimidinecarboxylate ester, a primary amino compound, an organochlorine pesticide and a methyl ester. It derives from an aminocyclopyrachlor.
Molecule SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O
Description: The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-proline. It derives from a L-tryptophan and a L-proline.
Molecule SMILES: CCOC(=O)[C@H]1O[C@@H]1C(O)=N[C@@H](CC(C)C)C(O)=NCCC(C)C
Description: The molecule is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. It has a role as a cathepsin B inhibitor and an anticoronaviral agent. It is a L-leucine derivative, a monocarboxylic acid amide, an epoxide and an ethyl ester.
Molecule SMILES: CCCC/C=C\CCCCCCCCCCCC(=O)O
Description: The molecule is an octadecenoic acid with a cis-double bond at position C-13. It is a conjugate acid of a (13Z)-octadecenoate.
Molecule SMILES: CC(O)=N[C@H]1[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](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Description: The molecule is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Man residue attached via an alpha-(1->3)-linkage. It is an amino hexasaccharide and a glucosamine oligosaccharide.
Molecule SMILES: Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]
Description: The molecule is a monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-mecoprop. It is an enantiomer of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.
Molecule SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
Description: The molecule is a diester resulting from the formal condensation of the carboxy groups of adipic acid with 2-ethylhexan-1-ol. It is used as a plasticiser in the preparation of various polymers. It has a role as a plasticiser. It is a diester, a carboxylic ester and a member of dicarboxylic acids and O-substituted derivatives. It derives from a 2-ethylhexan-1-ol and an adipic acid.
Molecule SMILES: N=C(N)NCCC[C@H](N=C(O)C12CC3CC(CC(C3)C1)C2)C(O)=N[C@@H](Cc1ccccc1)C(=N)O
Description: The molecule is a dipeptide formed from L-arginine and L-phenylalaninamide residues in which a hydrogen attached to the nitrogen of the alpha-amino group of the arginine residue has been replaced by a 1-adamantanecarbonyl group. It has been reported to be a potent and selective antagonist of neuropeptide FF (NPFF) receptors, but more recently found to be an agonist at both NPFF1R and the kisspeptin receptor (KISS1R). It has a role as a neuropeptide FF receptor antagonist, a neuropeptide FF receptor agonist and a kisspeptin receptor agonist. It derives from an Arg-Ala.
Molecule SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)C[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Description: The molecule is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
Molecule SMILES: CN1C=CC=CC1=C[NH+]=O
Description: The molecule is a pyridinium ion that is 1-methylpyridinium substituted by a (hydroxyimino)methyl group at position 2. It has a role as a cholinergic drug, a cholinesterase reactivator, an antidote to organophosphate poisoning and an antidote to sarin poisoning.
Molecule SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
Description: The molecule is a C20-gibberellin, initially identified in Gibberella fujikuroi, in which the gibbane skeleton carries 1beta- and 4aalpha-methyl groups, 1alpha- and 10beta-carboxy substituents, and a methylene group at C-8 (all gibbane numberings). It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A12(2-).
Molecule SMILES: CCC(C)[C@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=N)O)C(C)C)C(C)C)C(O)=N[C@H](C(O)=N[C@H](C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=N[C@@H](CO)C(=O)O)C(C)O)C(C)O)C(C)C
Description: The molecule is an oligopeptide composed of L-asparagine, L-proline, L-valine, L-valine, L-histidine, L-phenylalanine, L-phenylalanine, L-lysine, L-asparagine, L-isoleucine, L-valine, L-threonine, L-proline, L-arginine, L-threonine, L-proline, L-proline, L-proline and L-serine joined in sequence by peptide linkages.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
Description: The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
Molecule SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
Description: The molecule is a member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a drug metabolite. It is a dipeptide, a member of imidazolidines, a secondary amino compound, a dicarboxylic acid and a N-acylurea. It derives from an imidapril.
Molecule SMILES: COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1O
Description: The molecule is a member of the class of benzophenones that is sulochrin in which the hydrogens at positions 3 and 5 are substituted by chloro groups. It is isolated from several Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of phenols, a methyl ester, a member of benzophenones, a dichlorobenzene and an aromatic ether. It derives from a sulochrin. It is a conjugate acid of a dihydrogeodin(2-).
Molecule SMILES: CCCCC/C=C\CCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-pentadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-pentadecenoyl-CoA(4-).
Molecule SMILES: N=C(N)NCC1COC2(CCCCC2)O1
Description: The molecule is a spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an antihypertensive agent and an adrenergic antagonist. It is a member of guanidines and a spiroketal. It is a conjugate base of a guanadrel(1+).
Molecule SMILES: C=C1C(=O)O[C@H](C2=C(C)[C@@H](OC)CC2=O)[C@H]1CCC(C)=O
Description: The molecule is a sesquiterpene lactone that is isosecotanapartholide in which the hydroxy group at position 3 is replaced by a methoxy group. Isolated from Artemisia iwayomogi and Tanacetum cilicicum, it acts as an inhibitor of nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, an enone, a methyl ketone, a sesquiterpene lactone and an ether.
Molecule SMILES: O=C(CCCCCN=C(O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(C4=S=CC=C4)C=CC2=C3)cc1)ON1C(=O)CCC1=O
Description: The molecule is a pyrrolidinone and a BODIPY dye. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
Molecule SMILES: C/C=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 tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylcrotonoyl-CoA.
Molecule SMILES: CC(C)C[C@@H]1N=C(O)[C@H](CCCN)N=C(O)[C@H](C(C)C)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1O
Description: The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Phe, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a peptide antibiotic and a macrocycle.