blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CCC/C=C/CCCCCCc1cc(O)cc(O)c1C(=O)OC(CCC)CCCCCCCc1cc(O)cc(O)c1
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 undec-7-en-1-yl group at position 6. 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: CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc([O-])cc2)c1O
Description: The molecule is a phenolate anion that is the conjugate base of xanthohumol, 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 a conjugate base of a desmethylxanthohumol.
Molecule SMILES: O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
Description: The molecule is a member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer. It has a role as an antineoplastic agent, an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an apoptosis inducer. It is a N-acylpiperazine, a member of cyclopropanes, a member of monofluorobenzenes and a member of phthalazines.
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 that is the disodium salt of betamethasone phosphate. It is an organic sodium salt and a tertiary alpha-hydroxy ketone. It contains a betamethasone phosphate(2-).
Molecule SMILES: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
Description: The molecule is a tripeptide composed of L-leucine, L-proline and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-proline and a L-tyrosine.
Molecule SMILES: CCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)O)OO
Description: The molecule is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.
Molecule SMILES: O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
Description: The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
Molecule SMILES: COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
Description: The molecule is a monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin.
Molecule SMILES: C=C(Cl)C[C@H](N)C(=O)O
Description: The molecule is an alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration. It is an organochlorine compound and a non-proteinogenic L-alpha-amino acid. It derives from a pent-4-enoic acid. It is a conjugate base of a L-2-amino-4-chloropent-4-enoate. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid zwitterion.
Molecule SMILES: CCN(CC)c1ccc(C(=C2C=CC(=Nc3ccccc3)c3ccccc32)c2ccc(N(CC)CC)cc2)cc1.Cl
Description: The molecule is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a night blue(1+).
Molecule SMILES: CCCCCCCC(=O)OCCCCCC
Description: The molecule is an octanoate ester obtained by the formal condensation of octanoic acid with hexan-1-ol. It has a role as a plant metabolite. It derives from a hexan-1-ol.
Molecule SMILES: CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
Description: The molecule is an ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline. It derives from a hydride of an ergoline.
Molecule SMILES: CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(NCCS(=O)(=O)O)=CC3=O)[C@@H](C)CC[C@]12C
Description: The molecule is a sesquiterpenoid with a quinone and taurine functionality. It is isolated from the sponge Dysidea avara, and exhibits inhibitory activity against tyrosine kinase. It has a role as a metabolite and a tyrosine kinase inhibitor. It is an amino sulfonic acid, a sesquiterpenoid, a member of 1,4-benzoquinones and a member of octahydronaphthalenes. It derives from a taurine.
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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H]1O
Description: The molecule is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
Molecule SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
Description: The molecule is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo groups at positions 3 and 20, hydroxy groups at positions 11 and 17 and a fluoro group at position 6. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
Molecule SMILES: Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
Description: The molecule is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.
Molecule SMILES: N[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O
Description: The molecule is a UDP-amino sugar having alpha-D-kanosamine as the amino sugar component. It derives from an alpha-D-kanosamine. It is a conjugate acid of an UDP-alpha-D-kanosamine(1-).
Molecule SMILES: C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CCC=C(C)C)CC/C=C(\C)CCC(C)C(=C)C
Description: The molecule is a triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a C30 botryococcene.
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCOP(=O)(O)OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCC
Description: The molecule is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-).
Molecule SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4N=C(C)O)[C@@H]3N=C(C)O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
Description: The molecule is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and 2-acetamido-2-deoxy-D-galactopyranoyl residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
Description: The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a pentacosanoic acid.
Molecule SMILES: CN(C)c1ccc2[nH+]c3c(C(=O)O)cc(=O)c(O)c-3oc2c1
Description: The molecule is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carboxy and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'gallocyanin'. It has a role as a fluorochrome and a histological dye.
Molecule SMILES: Clc1cccc(N2CCNCC2)c1
Description: The molecule is a N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has a role as a drug metabolite, a serotonergic agonist, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and a member of monochlorobenzenes.
Molecule SMILES: CC(O)=N[C@@H](Cc1ccc(O)c(N=Nc2ccc([As](=O)(O)O)cc2)c1)C(O)=NCC(O)=NCC(O)=NN=C(O)OC(C)(C)C
Description: The molecule is a tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide, a carbohydrazide, a monoazo compound and an organoarsenic compound.
Molecule SMILES: CCCCC[C@@H]1O[C@@H]1C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO
Description: The molecule is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Description: The molecule is a member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IIA. It is a conjugate acid of a lipid IIB(2-).
Molecule SMILES: CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Description: The molecule is a biphenylyltetrazole that is losartan with the hydroxymethyl group at position 5 on the imidazole ring replaced with a carboxylic acid. It has a role as a metabolite. It is a biphenylyltetrazole, a member of imidazoles and an organochlorine compound. It derives from a losartan.
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups specified at position 1 and 2 are palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
Molecule SMILES: N[C@@H](CCC(O)=N[C@@H](CSCO)C(O)=NCC(=O)O)C(=O)O
Description: The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a S-(hydroxymethyl)glutathione(1-).
Molecule SMILES: C/C=C/c1ccc2oc(-c3ccc(O)cc3O)cc2c1
Description: The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2,4-dihydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of resorcinols.
Molecule SMILES: O=C(O)c1c[nH]c2ccccc12
Description: The molecule is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.
Molecule SMILES: CC[C@@H](O)CO
Description: The molecule is a butane-1,2-diol of R-configuration. It is an enantiomer of a (S)-butane-1,2-diol. It derives from a hydride of a butane.
Molecule SMILES: CC(C(=O)O)C(=O)O
Description: The molecule is a dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of a methylmalonate(1-).
Molecule SMILES: OC[C@H]1O[C@@H](O[C@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a glycosylarabinose consisting of beta-D-glucopyranose and alpha-L-arabinopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
Molecule SMILES: N=C(O)N=C(O)CC(=O)O
Description: The molecule is the ureido derivative of malonic acid. It derives from a malonic acid. It is a conjugate acid of a 3-oxo-3-ureidopropanoate.
Molecule SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)c([C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
Description: The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of (-)-epicatechin-(4alpha->8)-(-)-epicatechin. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin-(4alpha->8)-(-)-epicatechin and a gallic acid.
Molecule SMILES: CN(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O
Description: The molecule is a nucleotide-(amino alcohol) that is the N,N-dimethyl derivative of CDP-ethanolamine. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N,N-dimethylethanolamine(1-).
Molecule SMILES: N.N.N.N.N.N.[Cl-].[Cl-].[Cl-].[Co+3]
Description: The molecule is a cobalt coordination entity consisting of a hexaamminecobalt(III) cation in association with three chloride anions as counterions. It contains a hexaamminecobalt(3+).
Molecule SMILES: COC(=O)c1ccc(OS(=O)(=O)[O-])cc1
Description: The molecule is a phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It is a conjugate base of a methyl-4-hydroxybenzoate O-sulfate.
Molecule SMILES: Cl.ClCc1ccccn1
Description: The molecule is a hydrochloride obtained by combining 2-(chloromethyl)pyridine with one molar equivalent of hydrochloric acid. It is a hydrochloride and a pyridinium salt. It contains a 2-(chloromethyl)pyridinium.
Molecule SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
Description: The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by myristic (tetradecanoic) acid. It is a triglyceride and a tetradecanoate ester.
Molecule SMILES: CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@@]1(O[C@@H](C[C@@H](C)O)[C@@H](C)CC1=O)[C@H]2C
Description: The molecule is an oligomycin with formula C45H72O12 that is oligomycin A in which the spirocyclic ring bearing the 2-hydroxypropyl substituent has been substituted by an oxo group at the carbon which is directly attached to the spirocentre. It is a nonselective inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a triketone and a pentol.
Molecule SMILES: COc1cc(C(=O)O)cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
Description: The molecule is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as heptaprenyl. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate.
Molecule SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]2C[C@H]1OO2
Description: The molecule is a prostanoid-LPC that is the ammonium betaine of a 2-(prostaglandin H2)-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a secondary allylic alcohol and a prostanoid. It derives from a prostaglandin H2.
Molecule SMILES: CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
Description: The molecule is a hydrochloride obtained by combining loperamide with one equivalent of hydrochloric acid. Used for treatment of diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has a role as a mu-opioid receptor agonist, an antidiarrhoeal drug and an anticoronaviral agent. It contains a loperamide(1+).
Molecule SMILES: COc1cc(O)c(C)c(C/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)CCC=C(C)C)c1O
Description: The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a polyprenylhydroquinone and a member of hydroquinones.
Molecule SMILES: N=C(O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12
Description: The molecule is the conjugate acid of L-tryptophanamide arising from protonation of the alpha-amino group; major species at pH 7.3. It is a conjugate acid of a L-tryptophanamide.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O
Description: The molecule is a branched amino hexasaccharide comprising a linear pentasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
Molecule SMILES: O=C1N=c2ccccc2=C1c1cc(-c2c[nH]c3ccc(O)cc23)[nH]c1O
Description: The molecule is a member of the class of hydroxyindoles resulting from the formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxy-1H-indol-3-yl group, where the newly-formed double bond has E configuration. It is a purple chromobacterial pigment that has antibacterial, antifungal, antiprotozoan, and anticancer properties. It has a role as a bacterial metabolite, an antineoplastic agent, an apoptosis inducer, an antibacterial agent and an antifungal agent. It is a member of hydroxyindoles, a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a proviolacein.
Molecule SMILES: CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
Description: The molecule is a carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component.
Molecule SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]3CO)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
Description: The molecule is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
Molecule SMILES: O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
Description: The molecule is the L-enantiomer of altrarate(2-). It is a conjugate base of a L-altrarate(1-). It is an enantiomer of a D-altrarate(2-).
Molecule SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO)[C@@H](O)[C@H]3O)c2[nH]1
Description: The molecule is an adenosine and a guanosine connected by a 3'->5 phosphate linkage; major species at pH 7.3.; major species at pH 7.3. It is a member of adenosines and a member of guanosines.
Molecule SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Description: The molecule is a tetramine that is N,N'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents. It has a role as a muscarinic antagonist. It is a tetramine and an aromatic ether. It is a conjugate base of a methoctramine(4+).
Molecule SMILES: CCCCCCCC[C@H](O)/C=C/CCCCCCC(=O)O
Description: The molecule is a HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer). It is a conjugate acid of an (8E,10S)-10-hydroxy-8-octadecenoate.
Molecule SMILES: CCCN(CCC)CCc1cccc2c1CC(O)=N2
Description: The molecule is a member of indolones and a tertiary amine. It has a role as a dopamine agonist, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent.
Molecule SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@H]12
Description: The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
Molecule SMILES: CNCCc1ccc(O)cc1
Description: The molecule is a member of tyramines. It has a role as a mouse metabolite. It is a conjugate base of a N-methyltyraminium.
Molecule SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)O)cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1
Description: The molecule is a sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm. It has a role as a fluorochrome.
Molecule SMILES: Cl.N[C@H]1C[C@@H]1c1ccccc1
Description: The molecule is a hydrochloride obtained by combining (1S,2R)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine hydrochloride.
Molecule SMILES: Cc1ccc(O)cc1C
Description: The molecule is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene.
Molecule SMILES: CC(/C=C/C(O)=C1/C(=O)CN=C1O)=C\[C@@H](C)[C@H]1O[C@@]23O[C@H](C(=O)C[C@]2(C)O[C@H](C)[C@@H]3C(=O)O)[C@@H]1C
Description: The molecule is an organic heterotricyclic compound and tetramic acid derivative isolated from a mutant strain of Saccharothrix syringae. Nocamycin E exhibits considerably lower antibacterial activity than the corresponding methyl ester, nocamycin I. It has a role as a bacterial metabolite. It is a gamma-lactam, an enol, a monocarboxylic acid, an olefinic compound, an organic heterotricyclic compound, a spiroketal and a member of tetramic acids. It is a conjugate acid of a nocamycin E(2-).
Molecule SMILES: CC([O-])=Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c2c1.[Na+].[Na+]
Description: The molecule is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has a role as a dye. It is an azo compound, a sulfone and an organic sodium salt. It contains a remazole orange-3R(2-).
Molecule SMILES: C[C@H](CCC([O-])=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Description: The molecule is a N-acylglycinate that is the conjugate base of glycodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a glycodeoxycholic acid.