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What is the most relevant description of the following organic molecule? | ['The molecule is a N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycoursodeoxycholic acid.', 'The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA.', 'The molecule is a radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia). It is a chalcogen and a metal atom.', 'The molecule is a one-carbon compound that is methane in which one of the hydrogens is replaced by a chloro group. It has a role as a refrigerant, a mutagen and a marine metabolite. It is a member of methyl halides and a member of chloromethanes.'] | 3 | Its SMILES notation is CCl. | ChemQA/mol_caption_100 |
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What is the most relevant description of the following organic molecule? | ['The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-6X(8-) and a precorrin-6A(7-).', 'The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 13-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 13-hydroxytridecanoic acid. It is a conjugate acid of an oscr#22(1-).', '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 (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-).', "The molecule is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a CTP."] | 2 | Its SMILES notation is CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O. | ChemQA/mol_caption_101 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 3. It has a role as a bacterial metabolite. It is a member of tetraphenes, a member of phenols and a member of p-quinones.', 'The molecule is a trideoxyhexose derivative that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups while the 3-hydroxy group is replaced by hydrogen. It is an amino sugar and a trideoxyhexose derivative. It derives from an alpha-D-glucose. It is a conjugate base of a 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+).', 'The molecule is a 4-hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-D-xylonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-D-xylonic acid.', "The molecule is a member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and sulfo groups respectively. The monosodium salt is the biological dye 'primuline'. It has a role as a fluorochrome and a histological dye. It is a member of benzothiazoles, a ring assembly, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate."] | 1 | Its SMILES notation is C1[C@H]([C@H](O[C@@H]([C@H]1O)CN)O)N. | ChemQA/mol_caption_102 |
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What is the most relevant description of the following organic molecule? | ["The molecule is a dihydropterin, a member of neopterins and a pterin phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 3'-phosphate(2-).", 'The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It derives from an (11Z,14Z)-icosadienoic acid and a hexadecanoic acid.', 'The molecule is a member of the class of phenazines obtained by hydrogenation of the 5 and 10 positions of phenazine. It has a role as a bacterial xenobiotic metabolite.', 'The molecule is an indole alkaloid fundamental parent, an alkaloid ester, a vinca alkaloid, a hemiaminal, a methyl ester and a spiro compound.'] | 2 | Its SMILES notation is C1=CC=C2C(=C1)NC3=CC=CC=C3N2. | ChemQA/mol_caption_103 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a sesquiterpene alkaloid that is a macrolide incorporating a substituted pyridine and dihydroagarofuran moieties. Isolated from root barks of Tripterygium hypoglaucum, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a 2-furoate ester, a macrolide, a sesquiterpene alkaloid and a pyridine alkaloid.', 'The molecule is a wax ester obtained by the formal condensation of palmitoleic acid and lauryl (dodecyl) alcohol. It derives from a palmitoleic acid and a dodecan-1-ol.', 'The molecule is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.', 'The molecule is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a glutathione derivative and an organic sulfide. It is a conjugate acid of a leukotriene C3(2-).'] | 2 | Its SMILES notation is CC1(C2CC(=O)C1(CC2O)C)C. | ChemQA/mol_caption_104 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a cis-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-3-octenoyl-CoA; major species at pH 7.3. It is a cis-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a cis-3-octenoyl-CoA.', 'The molecule is an octadecanoid anion that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, an octadecanoid anion, a polyunsaturated fatty acid anion and a lipid hydroperoxide. It is a conjugate base of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid.', 'The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.', 'The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid, an acetate ester and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.'] | 3 | Its SMILES notation is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C. | ChemQA/mol_caption_105 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions. It derives from a hexanoic acid. It is a conjugate acid of a 2,6-dioxo-6-phenylhexanoate.', 'The molecule is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has a role as a metabolite. It derives from a hydride of a cyclohexane.', 'The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA.', 'The molecule is in nature, p-octopamine is believed to exist in only one stereoisomeric form, the L- or [R-(-)] form. It is an octopaminium and a phenylethylamine. It derives from a 2-phenylethylamine.'] | 3 | Its SMILES notation is C1=CC(=CC=C1[C@H](C[NH3+])O)O. | ChemQA/mol_caption_106 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a trimethoxyflavone that is the 3,5,7-trimethyl ether derivative of galangin. It has a role as a plant metabolite. It derives from a galangin.', 'The molecule is a tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, an organic heterotetracyclic compound and a tetracyclic triterpenoid.', 'The molecule is a nitrone that is the N-oxido derivative of 4-[(tert-butylimino)methyl]phenol. It has a role as a radical scavenger, an antineoplastic agent and a mammalian metabolite. It is a nitrone and a member of phenols.', 'The molecule is a linear oligosaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino tetrasaccharide.'] | 0 | Its SMILES notation is COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC=CC=C3)OC. | ChemQA/mol_caption_107 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae. It has a role as a bacterial xenobiotic metabolite, a marine metabolite, an EC 3.5.1.4 (amidase) inhibitor, an algal metabolite and an Escherichia coli metabolite.', 'The molecule is a monocarboxylic acid anion that is the conjugate base of 2-ethylacrylic acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-ethylacrylic acid.', "The molecule is an adenosine 5'-phosphate obtained by formal condensation of the hydroxy group of thiamine with the triphosphate group of ATP. It derives from an ATP and a thiamine(1+). It is a conjugate acid of an adenosine thiamine triphosphate(2-).", 'The molecule is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has a role as a food acidity regulator and a human xenobiotic metabolite. It is a conjugate acid of an adipate(1-).'] | 0 | Its SMILES notation is CSC. | ChemQA/mol_caption_108 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid.', 'The molecule is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and hexadecanoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.', 'The molecule is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion. It is a tautomer of a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.', 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-furyl and cyclohexyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of furans.'] | 1 | Its SMILES notation is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])OCC[N+](C)(C)C. | ChemQA/mol_caption_109 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an isocyanide that is indole which is substituted at position 3 by a 2-isocyanovinyl group. The Z isomer has been isolated from a Pseudomonas species and has antibacterial properties. It is a member of indoles, an isocyanide and an olefinic compound.', 'The molecule is a phosphatidic acid in which both of the phosphatidyl acyl groups are specified as decanoyl. It is a phosphatidic acid and a decanoate ester. It is a conjugate acid of a didecanoylphosphatidate(2-).', 'The molecule is a dicarboxylic acid monoanion that is the conjugate base of 4-amino-4-deoxychorismic acid. It is a conjugate base of a 4-amino-4-deoxychorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(2-).', 'The molecule is the zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid.'] | 2 | Its SMILES notation is C=C(C(=O)[O-])O[C@@H]1C=C(C=C[C@H]1[NH3+])C(=O)[O-]. | ChemQA/mol_caption_110 |
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What is the most relevant description of the following organic molecule? | ['The molecule is the (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyric acid.', 'The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a cyclododecyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a tertiary amino compound, a macrocycle and a morpholine fungicide.', 'The molecule is a 2-hydroxycarboxylate that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxymandelic acid. It is a 2-hydroxy carboxylate and a member of phenols. It derives from a mandelate. It is a conjugate base of a 4-hydroxymandelic acid.', 'The molecule is an amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups. It has a role as a metabolite. It is a member of guanidines and an amino cyclitol. It derives from a scyllo-inositol.'] | 2 | Its SMILES notation is C1=CC(=CC=C1C(C(=O)[O-])O)O. | ChemQA/mol_caption_111 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is a member of isoxazoles, a member of resorcinols, a member of morpholines, a monocarboxylic acid amide and an aromatic amide.', 'The molecule is a fatty acid ester formed between oleic acid and all-trans-retinol. It derives from an all-trans-retinol and an oleic acid.', 'The molecule is the simplest member of the class of dihydroflavonols that is flavanone with a hydroxy substituent at the 3-position. It is a member of dihydroflavonols and a secondary alpha-hydroxy ketone.', 'The molecule is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate.'] | 0 | Its SMILES notation is CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C. | ChemQA/mol_caption_112 |
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What is the most relevant description of the following organic molecule? | ["The molecule is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has a role as an antibacterial agent, a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a member of flavonols, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a kaempferol oxoanion.", "The molecule is a dicarboxylic acid dianion that is the conjugate base of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). It is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-).", 'The molecule is a steroid sulfate that is (24S)-24-hydroxycholesterol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 3,24-disulfate(2-).', 'The molecule is an aryl sulfate that is the 3-hydroxy derivative of paracetamol sulfate. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a member of phenols. It derives from a paracetamol sulfate. It is a conjugate acid of a 4-(acetylamino)-3-hydroxyphenyl sulfate.'] | 1 | Its SMILES notation is C(C(=N)[O-])N(CC(=O)[O-])CC(=O)[O-]. | ChemQA/mol_caption_113 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an isocitrate(3-) that is the conjugate base of L-threo-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-threo-isocitric acid. It is an enantiomer of a D-threo-isocitrate(3-).', 'The molecule is a benzenesulfonate that is the conjugate base of p-azobenzenesulfonic acid. It is a conjugate base of a p-azobenzenesulfonic acid.', 'The molecule is an amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose.', 'The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as (11Z)-icosenoyl. It has a role as a human blood serum metabolite. It is a triacylglycerol 56:3 and a triacyl-sn-glycerol.'] | 1 | Its SMILES notation is C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)[O-]. | ChemQA/mol_caption_114 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It is an amino trisaccharide and a glucosamine oligosaccharide.', 'The molecule is an organic heterotricyclic compound that is 2,4a-dihydro-6H-benzo[c]chromen-6-one substituted by hydroxy groups at positions 1 and 7, an oxo group at position 2, methoxy groups at positions 3 and 9, and a methyl group at position 4a. It is isolated from Hyalodendriella species. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound, an enol ether, an enol and a benzochromene. It derives from a 6H-dibenzo[b,d]pyran-6-one.', 'The molecule is a glucotriose that is alpha-D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp and an alpha-cellobiose.', 'The molecule is an organic sodium salt comprising equal numbers of sodium and orotate ions. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It contains an orotate.'] | 2 | Its SMILES notation is C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O. | ChemQA/mol_caption_115 |
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What is the most relevant description of the following organic molecule? | ['The molecule is pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a trans-3-methylglutaconyl-CoA.', 'The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl). It is a N-acylphosphatidylethanolamine and a N-oleoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a conjugate acid of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-).', 'The molecule is a 1-(5-phospho-D-ribosyl)-ATP in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-ATP(6-).', 'The molecule is a dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops. It has a role as an antifungal agrochemical. It is a dinitrile, a tetrachlorobenzene and an aromatic fungicide. It derives from an isophthalonitrile.'] | 2 | Its SMILES notation is C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O. | ChemQA/mol_caption_116 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has a role as an antineoplastic agent, an antimicrobial agent, an antioxidant and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.', "The molecule is alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group is acetyl. Ganglioside GM1 with an acetyl group substituting for the long fatty acid typicalof ceramide. It derives from a ganglioside GM1.", "The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of diacetylchitobiose-6-phosphate; major species at pH 7.3. It is a conjugate base of a diacetylchitobiose-6'-phosphate.", 'The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the 4-amino group of GDP-4-amino-4,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose.'] | 2 | Its SMILES notation is CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COP(=O)([O-])[O-])O)O. | ChemQA/mol_caption_117 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA. It is a conjugate base of a gamma-butyrobetainyl-CoA.', 'The molecule is a steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxyestrone 3-O-(beta-D-glucuronide).', 'The molecule is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.', 'The molecule is a monoterpenoid that is geraniol bearing a hydroxy substituent at position 8. It is a monoterpenoid, a member of prenols and a diol.'] | 2 | Its SMILES notation is C[C@@]1(C[C@]2([C@@H](O1)CC(=O)O2)C)CCCCCCCCCCCCC3=CC=C(C=C3)O. | ChemQA/mol_caption_118 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by a hydroxy group at position 3 (the 3beta,19alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a hexacyclic triterpenoid, a gamma-lactone, a bridged compound and a secondary alcohol. It derives from a hydride of a taraxastane.', 'The molecule is a 1-acyl-sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position. It derives from a glycerol. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoserine(1-).', 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a vasodilator agent. It is an organofluorine compound, a member of biphenyls, a carboxylic ester and a nitrate ester. It derives from a flurbiprofen.', 'The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a ferulic acid and a L-tartaric acid. It is an enantiomer of a (2S,3S)-trans-fertaric acid.'] | 3 | Its SMILES notation is COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O. | ChemQA/mol_caption_119 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an aminoquinoline that is 8-aminoquinoline which is substituted by methoxy groups at positions 2 and 6, a methyl group at position 4, and a m-(trifluoromethyl)phenoxy group at position 5, and in which the amino substituent at position 8 is itself substituted by a 5-aminopentan-2-yl group. It is a member of (trifluoromethyl)benzenes, an aminoquinoline, an aromatic ether, a primary amino compound and a secondary amino compound.', 'The molecule is an organic heteropentacyclic compound found in Kadsura philippinensis. A homolignan that has been found to exhibit mild cytotoxicity against human KB and Hela tumor cells. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, an oxacycle, an acetate ester and a methyl ester.', "The molecule is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid.", 'The molecule is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol.'] | 1 | Its SMILES notation is C[C@H]1[C@H](C2=CC3=C(C4=C2[C@]5(CO4)/C(=C\\C(=O)OC)/[C@@H]([C@]1(O[C@@]5(C(=O)OC)O)C)OC(=O)C6=CC=CC=C6)OCO3)OC(=O)C. | ChemQA/mol_caption_120 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 3-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 3-O-sulfate.', 'The molecule is a xyloside that is beta-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol.', 'The molecule is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and an azo compound. It is a conjugate base of a phenazopyridine(1+).', 'The molecule is a dibutyrin resulting from the condensation the secondary hydroxy group and one of the primary hydroxy groups of glycerol with butyric acid. It has a role as a Mycoplasma genitalium metabolite. It is a primary alcohol and a dibutyrin.'] | 1 | Its SMILES notation is C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O. | ChemQA/mol_caption_121 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a selenium hydride and a mononuclear parent hydride. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a selenonium. It is a conjugate acid of a selanide.', 'The molecule is a cysteine zwitterion derived from D-cysteine by transfer of a proton from each of the carboxy groups to the amino groups. It is an enantiomer of a L-cystine zwitterion. It is a tautomer of a D-cystine.', 'The molecule is a member of the class of 4-pyridones that is N-phenylpyridin-4-one which is substituted by a benzyl group at position 2 and an aminocarbonyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones and a biaryl.', 'The molecule is an oxysterol and a 25-hydroxy steroid. It has a role as a human metabolite. It derives from a cholesterol.'] | 0 | Its SMILES notation is [SeH2]. | ChemQA/mol_caption_122 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a heterodetic cyclic peptide consisting of somatostatin in which the amino terminus has been acylated by the fourteen membered peptide Ser-Ala-Asn-Ser-Asn-Pro-Ala-Met-Ala-Pro-Arg-Glu-Arg-Lys. It has a role as a fungal metabolite, a rat metabolite and a mouse metabolite. It is a heterodetic cyclic peptide and a peptide hormone. It derives from a somatostatin.', 'The molecule is an amino pentasaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl units linked (1->3) and (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.', 'The molecule is a dicarboxylic acid monoanion that is the conjugate base of iminoaspartic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an iminoaspartic acid. It is a conjugate acid of an iminoaspartate.', 'The molecule is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It derives from an acetic acid. It is a conjugate acid of a phenylacetate.'] | 0 | Its SMILES notation is C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)N)C(=O)O)CO)[C@@H](C)O)CC8=CC=CC=C8)O. | ChemQA/mol_caption_123 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a phenethylamine alkaloid, a tertiary amine and a terminal acetylenic compound. It is a conjugate base of a selegiline(1+).', 'The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 3 of the phenyl ring is substituted by a dodecyl group.', 'The molecule is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the benzyl hydrogens is replaced by a methyl group (the 3S-stereoisomer). It derives from a L-phenylalanine. It is a tautomer of a (2S,3S)-beta-methylphenylalanine zwitterion.', 'The molecule is a 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has S-configuration. It is a conjugate base of a L-3-sulfolactaldehyde. It is an enantiomer of a D-3-sulfolactaldehyde(1-).'] | 2 | Its SMILES notation is C[C@@H](C1=CC=CC=C1)[C@@H](C(=O)O)N. | ChemQA/mol_caption_124 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a monocarboxylic acid that is perfluorinated pentanoic acid. It has a role as an environmental contaminant and a xenobiotic. It derives from a valeric acid.', 'The molecule is an abietane diterpenoid that is abieta-8,11,13-triene substituted by a hydroxy group at positions 12. It has a role as an antineoplastic agent, an antibacterial agent, a protective agent and a plant metabolite. It is an abietane diterpenoid, a member of phenols, a carbotricyclic compound and a meroterpenoid.', 'The molecule is a pyrroledicarboxylic acid that is pyrrole-2,5-dicarboxylic acid in which the hydrogens at positions 3 and 4 have been replaced by indol-3-yl groups. It has a role as a bacterial metabolite. It is a member of indoles and a pyrroledicarboxylic acid. It is a conjugate acid of a chromopyrrolate(2-).', 'The molecule is a trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4) linkages.'] | 1 | Its SMILES notation is CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O. | ChemQA/mol_caption_125 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.', 'The molecule is a lignan isolated from the seeds of Crataegus pinnatifida. It has a role as a plant metabolite. It is a member of benzofurans, a dimethoxybenzene, a primary alcohol, an aldehyde and a lignan.', 'The molecule is a member of the class of chalcones that is isolated from the stem of Erythrina abyssinica. It has a role as a plant metabolite. It is a polyphenol, a member of chalcones and a member of resorcinols.', 'The molecule is a lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli. It has a role as an epitope. It is a glycol and a lipid.'] | 2 | Its SMILES notation is CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2)O)O)C. | ChemQA/mol_caption_126 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.', 'The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#19, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#19.', 'The molecule is a heterotetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and a lipoxygenase inhibitor. It is a polyphenol, a stilbenoid and an organic heterotetracyclic compound. It derives from a resveratrol.', 'The molecule is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.'] | 0 | Its SMILES notation is CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CCO[C@H]5O4)O. | ChemQA/mol_caption_127 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an organic disulfide and a glutathione derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a glutathione disulfide(2-).', 'The molecule is a hopanoid that is hopan-27-al substituted by hydroxy groups at positions 6, 11 and 22 (the 6beta,11alpha-stereoisomer). It has been isolated from Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a triol, an aldehyde and a pentacyclic triterpenoid.', "The molecule is an organic cation that is phenothiazin-5-ium substituted by dimethylamino and amino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure B'.", 'The molecule is a physalin with antimalarial and antimycobacterial activities isolated from Physalis angulata. It has a role as an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a physalin, a lactone, an enone, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, an organic heteroheptacyclic compound and a cyclic ether.'] | 1 | Its SMILES notation is C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)C)O)C=O)C(C)(C)O. | ChemQA/mol_caption_128 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid. It derives from a succinate(2-). It is a conjugate base of a 3-isopropylmalic acid.', 'The molecule is a (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position. It has a role as a mouse metabolite. It is a (2R)-2-hydroxy monocarboxylic acid and a thiol. It is a conjugate acid of a 3-mercaptolactate.', 'The molecule is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is a hydrate and an aluminium sulfate. It contains an aluminium sulfate (anhydrous).', 'The molecule is the conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-1-pyrroline-2-carboxylic acid.'] | 1 | Its SMILES notation is C([C@@H](C(=O)O)O)S. | ChemQA/mol_caption_129 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has a role as a diagnostic agent and a gastrointestinal drug.', "The molecule is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a trisaccharide derivative, an enone, an aromatic ether, an enol and a glycoside. It derives from a curcumin.", 'The molecule is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7H-xanthine.', 'The molecule is a tartrate salt obtained by reaction of varenicline with one equivalent of (R,R)-tartaric acid. A partial agonist for nicotinic cholinergic receptors, it is used as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist and a serotonergic agonist. It contains a varenicline(1+).'] | 1 | Its SMILES notation is COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)OC)O. | ChemQA/mol_caption_130 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a mannosylinositol phosphorylceramide having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(d20:0/26:0)(1-).', 'The molecule is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a N(pros)-methyl-L-histidine zwitterion.', 'The molecule is a member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a leukotriene antagonist. It is an aryl sulfide, a member of indoles, a monocarboxylic acid and a member of monochlorobenzenes.', 'The molecule is a monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4. It has a role as a plant metabolite.'] | 0 | Its SMILES notation is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O. | ChemQA/mol_caption_131 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a kaempferol O-glucoside that is the hepta acetate ester derivative of astragalin. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a kaempferol O-glucoside and a monosaccharide derivative. It derives from a kaempferol 3-O-beta-D-glucoside.', "The molecule is an extended flavonoid that is flavonol with additional hydroxy groups at position 5 and 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 7 and 8, a prenyl group at position 6 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of flavonols, an extended flavonoid, a trihydroxyflavone and a pyranochromane.", "The molecule is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2', 4' and 5', a 3-(hydroxymethyl)but-2-en-1-yl group at position 3 and a 6,6-dimethyl-3,6-dihydro-2H-pyran group across positions 7 and 8. It has been isolated from Artocarpus odoratissimus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and an extended flavonoid.", 'The molecule is a serinium that is the conjugate acid of L-serine, obtained by protonation of the amino group. It is a conjugate acid of a L-serine. It is an enantiomer of a D-serinium.'] | 3 | Its SMILES notation is C([C@@H](C(=O)O)[NH3+])O. | ChemQA/mol_caption_132 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an organic anion that is the major structure at pH 7.3 of 7-hydroxyisoflavone. It is a conjugate base of a 7-hydroxyisoflavone.', 'The molecule is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 4-5 double bond has undergone formal hydrogenation to give the corresponding 5beta- steroid. It is a 21-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a triol, a secondary alcohol, a diketone, a 20-oxo steroid and a tertiary alpha-hydroxy ketone.', 'The molecule is a thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position. It is a mycolic acid and a 3-hydroxy fatty acid.', 'The molecule is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite. It is an aryl sulfate and a member of acetamides. It derives from a paracetamol.'] | 1 | Its SMILES notation is C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O. | ChemQA/mol_caption_133 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is a C-nitro compound, a lysine derivative and a non-proteinogenic alpha-amino acid. It contains a 4-aminobutyl group. It derives from a lysine.', 'The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (19R)-19-hydroxyicosanoic acid. It is a conjugate acid of an ascr#36(1-).', 'The molecule is the conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoate. It is a conjugate base of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadecatrienoic acid.', 'The molecule is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a tricosanoate.'] | 0 | Its SMILES notation is C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)N. | ChemQA/mol_caption_134 |
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What is the most relevant description of the following organic molecule? | ['The molecule is conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; 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 a porphobilinogen.', 'The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-non-2-enoic acid. The major species at pH 7.3. It is a conjugate base of an (E)-non-2-enoic acid.', 'The molecule is an O-glycosyl-L-serine having the linear heptasaccharide alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl as the glycosyl component. An intermediate glycan in the synthesis of heparan It has a role as a mouse metabolite. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid.', 'The molecule is a monomethoxyflavone that is sideroxylin in which the methyl group at position 6 has been replaced by a hydrogen. It has been isolated from Hydrastis canadensis and Dracaena cochinchinensis. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.'] | 0 | Its SMILES notation is C1=C(C(=C(N1)C[NH3+])CC(=O)[O-])CCC(=O)[O-]. | ChemQA/mol_caption_135 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.', 'The molecule is a terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a plant metabolite.', 'The molecule is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an ursodeoxycholoyl-CoA.', 'The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a beta-D-glucoside and a monosaccharide derivative.'] | 0 | Its SMILES notation is C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@H](CO)O)[C@@H](COP(=O)(O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O. | ChemQA/mol_caption_136 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by indol-3-yl groups. It has a role as a bacterial metabolite. It is a monocarboxylic acid, a member of indoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protodeoxyviolaceinate.', 'The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of cyclic ADP-ribose. It is a conjugate base of a cyclic ADP-ribose.', 'The molecule is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a mouse metabolite, a bacterial xenobiotic metabolite and a drug metabolite. It is an aldehydic acid and a member of benzaldehydes. It is a conjugate acid of a 2-formylbenzoate.', 'The molecule is the enal that is (E)-non-2-enal substituted with an oxo group at C-4. It has a role as a human metabolite. It is an enal and an enone.'] | 0 | Its SMILES notation is C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)O)C4=CNC5=CC=CC=C54. | ChemQA/mol_caption_137 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 6 and a 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl group at position 2. It has a role as a plant metabolite. It is a member of 1-benzofurans and a polyphenol.', 'The molecule is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.', 'The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.', 'The molecule is a cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent. It is a steroid acid, a cholestanoid, a 3beta-sterol, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25S)-cholestenoate.'] | 1 | Its SMILES notation is C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O)O. | ChemQA/mol_caption_138 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a tripeptide composed of L-leucine, L-valine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a glycine.', 'The molecule is the cyclic form of dithioerythritol. It is an organic disulfide and a member of dithianes. It derives from a hydride of a 1,2-dithiane.', 'The molecule is a trienoic fatty acid obtained by formal hydrogenation across the 13,14-double bond of lipoxin A4. It has a role as a human metabolite. It is a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid.', 'The molecule is a p-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a cyclic terpene ketone.'] | 0 | Its SMILES notation is CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)O)N. | ChemQA/mol_caption_139 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a nitrate ester and a glucitol derivative. It has a role as a nitric oxide donor and a vasodilator agent.', 'The molecule is a tetrahydrofurylmethyl ester resulting from the formyl condensation of the carboxy group of quizalofop-P with the hydroxy group of tetrahydrofurfuryl alcohol. It has a role as a proherbicide and an agrochemical. It is a quinoxaline herbicide, a tetrahydrofurylmethyl ester, an aromatic ether and an organochlorine compound. It derives from a quizalofop-P and a tetrahydrofurfuryl alcohol.', 'The molecule is a DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate.', 'The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and arachidonoyl respectively. It derives from a N-acetylsphingosine and an arachidonic acid.'] | 2 | Its SMILES notation is CCCCC/C=C\\CC(C(C/C=C\\C/C=C\\CCCC(=O)O)O)O. | ChemQA/mol_caption_140 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-1,7-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.', 'The molecule is a tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a butenolide, a carboxylic acid, an enol, a ketone and a tetronic acid derivative.', 'The molecule is a member of phenols and a tertiary alcohol. It has a role as a metabolite and an antibacterial agent.', 'The molecule is an organosilicon compound that is phenol substituted by a trimethylsilyl group at position 4. It is a member of phenols and an organosilicon compound.'] | 1 | Its SMILES notation is CCCC(=O)C1=C([C@@H](OC1=O)CC(=O)O)O. | ChemQA/mol_caption_141 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9 a 5-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound, a methyl ketone and a tertiary alcohol.', 'The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,18R)-18-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,18R)-18-hydroxynonadec-2-enoic acid. It is a conjugate acid of an ascr#33(1-).', 'The molecule is a tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. It has a role as an antimutagen and a plant metabolite. It derives from a scutellarein.', 'The molecule is an amino oligosaccharide that is a tridecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.'] | 1 | Its SMILES notation is C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCC/C=C/C(=O)O)O)O. | ChemQA/mol_caption_142 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an organic heteropentacyclic compound, an oxacycle, a cyclic ketone and a polyphenol.', 'The molecule is a divalent inorganic anion obtained by removal of two protons from silicic acid. It is a silicate ion and a divalent inorganic anion. It is a conjugate base of a trihydrogensilicate(1-). It is a conjugate acid of a hydrogensilicate(3-).', 'The molecule is a 3-hydroxy 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)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-).', 'The molecule is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.'] | 0 | Its SMILES notation is CC(C)(CCC1=C2C(=C(C=C1)O)C(=O)C3=C(C4=C(C=C3O2)O[C@@H]5[C@]4(C=CO5)O)O)O. | ChemQA/mol_caption_143 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an organic sodium salt which is the trisodium salt of tartrazine acid. A synthetic lemon yellow azo dye used as a food colouring. It has a role as a histological dye and a food colouring. It contains a tartrazine(3-).', 'The molecule is colistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a polymyxin and a peptide antibiotic. It contains a colistimethate A(5-). It derives from a colistin A.', 'The molecule is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of 4-coumaric acid with the primary amino group of agmatine. It is a member of guanidines, a member of phenols and a member of cinnamamides. It derives from an agmatine and a 4-coumaric acid. It is a conjugate acid of a p-coumaroylagmatine(1+).', 'The molecule is a dinitrotoluene that is toluene in which the hydrogens at positions 2 and 3 have been replaced by nitro groups. It has a role as an explosive.'] | 1 | Its SMILES notation is CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])[C@@H](C)O.[Na+].[Na+].[Na+].[Na+].[Na+]. | ChemQA/mol_caption_144 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.', 'The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyoctanoic acid and an octanoyl-CoA. It is a conjugate acid of a (S)-3-hydroxyoctanoyl-CoA(4-).', 'The molecule is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two phenyl substituents at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and a member of benzenes.', 'The molecule is a tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a butenolide, a carboxylic acid, an enol, a ketone and a tetronic acid derivative.'] | 1 | Its SMILES notation is CCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O. | ChemQA/mol_caption_145 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of leucine. It has a role as a human metabolite. It derives from a glutamic acid and a leucine. It is a conjugate acid of a gamma-Glu-Leu(1-).', 'The molecule is a carbodiimide compound having an isopropyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent.', 'The molecule is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 10. Isolated from Simaba multiflora, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterotetracyclic compound. It derives from a canthin-6-one.', 'The molecule is ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group. It is a C-nitro compound and an organofluorine compound.'] | 0 | Its SMILES notation is CC(C)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N. | ChemQA/mol_caption_146 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has R configuration while the remaining stereocentre has S configuration. It is an enantiomer of a 4-[(1S)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol.', 'The molecule is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes.', 'The molecule is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-) and a phthalate.', 'The molecule is a ketimine consisting of hexane carring five hydroxy substituents at positions 1, 2, 3, 4 and 6 as well as the imino group at position 5. It is a ketimine and a pentol. It derives from a hydride of a hexane.'] | 3 | Its SMILES notation is C(C(C(C(C(=N)CO)O)O)O)O. | ChemQA/mol_caption_147 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a dodecaprenyl diphosphate having two (E)- and nine (Z)-double bonds. It derives from a ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of a ditrans,polycis-dodecaprenyl diphosphate(3-).', 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of succinic semialdehyde with ethanol. It has a role as a metabolite. It is an aldehyde and a carboxylic ester. It derives from a succinic semialdehyde and an ethanol.', 'The molecule is an icosanoid anion that is the conjugate base of 5(S)-HETE, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion and a HETE anion. It is a conjugate base of a 5(S)-HETE.', 'The molecule is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the E isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterobicyclic compound, an enol, an enone and a cyclic ether.'] | 1 | Its SMILES notation is CCOC(=O)CCC=O. | ChemQA/mol_caption_148 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.', 'The molecule is an enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration. It has a role as a hypoglycemic agent, a plant metabolite and a phytoestrogen.', 'The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.', 'The molecule is an olefinic compound that is but-2-en-1-yl acetate substituted by methoxy groups at positions 1 and 4 respectively. It has a role as a metabolite. It is an acetate ester, an ether and an olefinic compound.'] | 1 | Its SMILES notation is COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O. | ChemQA/mol_caption_149 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a conjugate base of delphinidin 3-O-rutinoside-7-O-beta-D-glucoside arising from selective deprotonation of the 5-hydroxy group; major species at pH 7.3. It is a conjugate base of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside.', 'The molecule is a 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. It has a role as a Daphnia magna metabolite and an algal metabolite. It derives from a propionic acid. It is a conjugate acid of a lactate.', 'The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#16. It derives from an oscr#16. It is a conjugate acid of an oscr#16-CoA(4-).', 'The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-glutamine. It is a dipeptide and an acetamide.'] | 1 | Its SMILES notation is CC(C(=O)O)O. | ChemQA/mol_caption_150 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a trans,trans-muconic acid. It is a conjugate acid of a trans,trans-muconate.', 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.', 'The molecule is a member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid. It is a member of isoxazoles, a carbamate ester, a member of monochlorobenzenes, an organic sulfide and a monocarboxylic acid.', 'The molecule is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a diol, a secondary alcohol, a cyclic ketone, a tertiary alcohol, an enoate ester and a germacranolide.'] | 0 | Its SMILES notation is C(=C/C(=O)O)\\C=C\\C(=O)[O-]. | ChemQA/mol_caption_151 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes, an acetate ester and a polyphenol.', 'The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-arabinofuranose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose.', 'The molecule is a vetispirane sesquiterpenoid that is lubimin substituted by a hydroxy group at position 3. It has a role as a plant metabolite. It is a vetispirane sesquiterpenoid, an aldehyde and a diol. It derives from a lubimin.', 'The molecule is a retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol It has a role as a marine xenobiotic metabolite. It is a retinoid and a primary alcohol.'] | 3 | Its SMILES notation is CC1=C(C(CCC1)(C)C)CC/C(=C/C=C/C(=C/CO)/C)/C. | ChemQA/mol_caption_152 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a chloroaniline that consists of two 2-chloroaniline units joined by a methylene bridge. It has a role as a metabolite.', 'The molecule is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether and a macrocycle.', 'The molecule is a 3beta-hydroxycholest-5-en-26-oic acid in which the stereocentre at position 25 has R-configuration. It derives from a (25R)-3beta-hydroxycholest-5-en-26-al. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-26-oate.', 'The molecule is a polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heterotricyclic compound.'] | 3 | Its SMILES notation is C1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)OC1. | ChemQA/mol_caption_153 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has a role as a H2-receptor antagonist and an anti-ulcer drug. It is a member of piperidines, a member of pyridines, an aromatic ether, a member of cyclobutenones, an olefinic compound, a primary amino compound and a secondary amino compound. It is a conjugate base of a pibutidine(1+).', 'The molecule is an sesquiterpenoid that is decahydronaphthalene substituted by hydroxy groups at positions 1 and 2, a methyl group at position 8a, a methylidene group at position 4 and a 1,2-dihydroxypropan-2-yl at position 6 (the 1R,2R,4aR,6S,8aS stereoisomer). Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a tetrol, a secondary alcohol, a carbobicyclic compound, a primary alcohol and a sesquiterpenoid.', 'The molecule is a carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. It derives from a pyruvic acid. It is a conjugate acid of a 3-phosphonatooxypyruvate(3-).', 'The molecule is an N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine that has (S)-configuration (the racemate is lorglumide, a CCK antagonist). It is a conjugate acid of a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide.'] | 2 | Its SMILES notation is C(C(=O)C(=O)O)OP(=O)(O)O. | ChemQA/mol_caption_154 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid. It is a conjugate acid of a difluoroacetate.', 'The molecule is a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. It has a role as an antimicrobial agent, a Hsp90 inhibitor, a herbicide, a tyrosine kinase inhibitor and an apoptosis inducer. It is a lactam, a macrocycle and a member of 1,4-benzoquinones.', 'The molecule is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a methyl-branched fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid.', 'The molecule is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a C-nitro compound, a carbohydrate acid derivative, a glycoside, an amino nonasaccharide and an oligosaccharide sulfate.'] | 0 | Its SMILES notation is C(C(=O)O)(F)F. | ChemQA/mol_caption_155 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a decanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a decanoic acid.', 'The molecule is a very long-chain primary fatty alcohol that is pentacosan-1-ol substituted by a methyl group at position 24. It derives from a pentacosan-1-ol. It derives from a hydride of a pentacosane.', 'The molecule is an ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide. It is a conjugate acid of a metoclopramide(1+).', 'The molecule is a trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is a trialkyl phosphate and an organochlorine compound.'] | 3 | Its SMILES notation is C(CCl)OP(=O)(OCCCl)OCCCl. | ChemQA/mol_caption_156 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene.', 'The molecule is an indole alkaloid cation that is the conjugate acid of 17-O-acetylnorajmaline, obtained by protonation of the tertiary amino function. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 17-O-acetylnorajmaline.', 'The molecule is a member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is a member of asperlicins, an organic heteroheptacyclic compound, an aminal and a tertiary alcohol.', 'The molecule is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.'] | 2 | Its SMILES notation is C1[C@H]2C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C(=O)N2[C@@H]6[C@]1(C7=CC=CC=C7N6)O. | ChemQA/mol_caption_157 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (R)-NADHX.', 'The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.', 'The molecule is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has a role as an antibacterial agent, a marine metabolite and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of imidazoles, a bromoindole, an aromatic ketone and an indole alkaloid.', 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a methyl ester, a tertiary alcohol, a member of catechols, a cinnamate ester and a secondary alcohol. It derives from a 3,5-di-O-caffeoyl quinic acid.'] | 3 | Its SMILES notation is COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O. | ChemQA/mol_caption_158 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a beta-D-galactopyranoside having a methyl substituent at the anomeric position. It is a beta-D-galactoside, a monosaccharide derivative and a methyl D-galactoside.', 'The molecule is a monovalent inorganic anion that consists of tungstic acid where one of the two OH groups has been deprotonated. It is a tungsten oxoanion and a monovalent inorganic anion. It is a conjugate base of a tungstic acid. It is a conjugate acid of a tungstate.', 'The molecule is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, an oxaspiro compound and a 3beta-hydroxy steroid. It derives from a hydride of a tomatidane.', 'The molecule is a prostaglandins E. It derives from a prostaglandin E1. It is a conjugate acid of a 15-dehydro-prostaglandin E1(1-).'] | 0 | Its SMILES notation is CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O. | ChemQA/mol_caption_159 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic hemiketal and a tirucallane triterpenoid.', 'The molecule is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-gucoopyranose units by (2->3), (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is a member of neuraminic acids and an amino pentasaccharide.', 'The molecule is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has a role as an antinematodal drug, an antirheumatic drug, an immunomodulator, an immunological adjuvant and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an enantiomer of a dexamisole.', 'The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 5-methoxy-1,3,4-thiadiazol-2(3H)-one.'] | 2 | Its SMILES notation is C1CSC2=N[C@H](CN21)C3=CC=CC=C3. | ChemQA/mol_caption_160 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It derives from a 5,7-dihydro-1H-purine-2,6,8(9H)-trione. It is a conjugate acid of a 5-hydroxyisouric acid anion.', 'The molecule is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a secondary alcohol and a tertiary alcohol.', "The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a secondary amino compound and a primary amino compound. It derives from a 3',5'-cyclic AMP.", 'The molecule is an aminoglycoside sulfate salt that is the sulfate salt of neamine; a component of neomycin sulfate. It contains a neamine.'] | 3 | Its SMILES notation is C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O. | ChemQA/mol_caption_161 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a xanthene dye that is fluorescein bearing bromine substituents at positions 2 and 7 as well as a hydroxymercurio substituent at position 4. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It is an organobromine compound, a xanthene dye, a member of benzoic acids and an arylmercury compound. It derives from a fluorescein. It is a conjugate acid of a 2,7-dibromo-4-hydroxymercurifluorescein(2-).', 'The molecule is an 8-oxocitronellyl enol in which the chiral centre has S configuration. It is an enantiomer of a (R)-8-oxocitronellyl enol.', 'The molecule is a 1-acylglycerone 3-phosphate in which the acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoylglycerone 3-phosphate(2-).', 'The molecule is a glycerophosphoglycerol(1-) obtained by deprotonation of the phosphate OH group of sn-glycero-3-phosphoglycerol; major species at pH 7.3. It is a conjugate base of a sn-glycero-3-phosphoglycerol.'] | 3 | Its SMILES notation is C([C@H](COP(=O)([O-])OCC(CO)O)O)O. | ChemQA/mol_caption_162 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a D-altrofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-altrofuranose.', 'The molecule is a pentacyclic triterpenoid and hydroxyaldehyde that is erythrodiol in which the primary hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is found in grapes and olives. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a hydroxyaldehyde. It derives from an erythrodiol. It derives from a hydride of an oleanane.', 'The molecule is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as decanoyl. It is a 1-acyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1-decanoyl-sn-glycero-3-phosphate(2-).', 'The molecule is a fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile. It has a role as an antineoplastic agent, an antirheumatic drug, a collagen cross-linking inhibitor and a plant metabolite. It contains a beta-ammoniopropionitrile.'] | 0 | Its SMILES notation is C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O. | ChemQA/mol_caption_163 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a polyunsaturated fatty aldehyde that is heptadecenal having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It has a role as a metabolite.', 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc.', 'The molecule is a diterpenyl phosphate that is the O-diphospho derivative of ent-copal-8-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of an ent-copal-8-ol diphosphate(3-).', 'The molecule is an onium cation obtained by protonation of ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a cofactor. It is a nitrogen hydride, an onium cation and a monovalent inorganic cation. It is a conjugate acid of an ammonia.'] | 3 | Its SMILES notation is [NH4+]. | ChemQA/mol_caption_164 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite and a neuroprotective agent. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle.', 'The molecule is an oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(1-).', 'The molecule is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage.', 'The molecule is a fatty acid-taurine conjugate derived from icosanoic acid. It has a role as a mouse metabolite. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyltaurine(1-).'] | 1 | Its SMILES notation is C(C(C(=O)O)O)C(=O)C(=O)O. | ChemQA/mol_caption_165 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester. It derives from a tensyuic acid B.', 'The molecule is a naphthoquinone isolated from Rhinacanthus nasutus and has been shown to exhibit antiviral activity. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a carboxylic ester, an enol, an enoate ester and a hydroxy-1,4-naphthoquinone.', 'The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 1-hydroxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-).', 'The molecule is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol.'] | 2 | Its SMILES notation is CC(CO)(C=C)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N. | ChemQA/mol_caption_166 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a hydrochloride obtained by combining biliverdin with one molar equivalent of hydrogen chloride. It has a role as a human metabolite and a mouse metabolite. It contains a biliverdin.', 'The molecule is a galactotriose consisting of alpha-D-galactopyranose, beta-D-galactopyranose and D-galactpyranose joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a beta-D-galactopyranosyl-(1->4)-D-galactopyranose.', 'The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man6GlcNAc2 branched octasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).', 'The molecule is an alkaloid that is the 6,8beta-dimethyl derivative of ergoline. It is a conjugate base of a festuclavine(1+). It derives from a hydride of an ergoline.'] | 0 | Its SMILES notation is CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O.Cl. | ChemQA/mol_caption_167 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a disaccharide consisting of beta-D-xylopyranose and D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is a glycoside and a glycosylglucose. It derives from a beta-D-xylose and a D-glucopyranose.', 'The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate.', 'The molecule is a phosphatidylcholine 40:3 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z,17Z)-eicosatrienoyl respectively. It derives from an all-cis-icosa-11,14,17-trienoic acid and an icosanoic acid.', 'The molecule is a piperidine alkaloid that is lythranidine with the hydroxy group C-10 esterified into an acetate and a methylene bridge formed between the hydroxy at C-9 and the piperidine nitrogen. It derives from a lythranidine.'] | 3 | Its SMILES notation is CC(=O)O[C@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CC[C@H]4C[C@H]5CCC[C@H](C1)N5CO4)O. | ChemQA/mol_caption_168 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate. It is a conjugate base of an (E)-2-methylgeranyl diphosphate.', 'The molecule is a monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide. It contains a benzylpenicilloyl group. It derives from a benzylamine and a benzylpenicillin.', 'The molecule is a dipeptide composed of L-asparagine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-glutamine.', 'The molecule is a steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a cortisol ester, a steroid phosphate, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a cortisol phosphate(2-).'] | 2 | Its SMILES notation is C(CC(=O)N)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N. | ChemQA/mol_caption_169 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a hydrochloride prepared from equimolar amounts of (R)-tetrindole and hydrochloric acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole hydrochloride.', 'The molecule is a 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has Z (cis-) configuration. An antibacterial agent isolated from a species of Pseudomonas. It has a role as an antibacterial agent and a bacterial metabolite.', 'The molecule is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a member of isochromanes, a member of isocoumarins, an organochlorine compound, a member of phenols and a member of benzoic acids.', 'The molecule is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.'] | 3 | Its SMILES notation is COC1=CC(=CC(=C1)OC)OC. | ChemQA/mol_caption_170 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 4 have each been converted to the corresponding alpha-D-glucopyranosyl derivative. It derives from a maltose and a nigerose.', 'The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA.', "The molecule is a pyridone that is 6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 2-carboxyethyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate.", 'The molecule is a 6-methylthiohexanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 6-(methylsulfanyl)hexanal oxime.'] | 3 | Its SMILES notation is CSCCCCC/C=N/O. | ChemQA/mol_caption_171 |
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What is the most relevant description of the following organic molecule? | ['The molecule is the conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxy-3,5-diiodophenyl)lactic acid.', 'The molecule is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a N-acyl-gamma-aminobutyric acid. It contains a L-gamma-glutamyl group. It is a conjugate acid of a 4-(L-gamma-glutamylamino)butanoate.', 'The molecule is the open chain form of L-tagatose 6-phosphate It is a conjugate acid of a keto-L-tagatose 6-phosphate(2-). It is an enantiomer of a keto-D-tagatose 6-phosphate.', 'The molecule is an O-acyl carbohydrate that consists of beta-D-fructofuranosyl beta-D-glucopyranoside in which the hydroxy protons are replaced by acetyl and trans-cinnamoyl groups. Isolated from Phyllanthus niruri, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cinnamate ester, an acetate ester, a disaccharide derivative and an O-acyl carbohydrate. It derives from a trans-cinnamic acid.'] | 1 | Its SMILES notation is C(CC(=O)O)CNC(=O)CC[C@@H](C(=O)O)N. | ChemQA/mol_caption_172 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a guanidinium ion resulting from the protonation of the guanidinyl group of L-arginine amide. It is a conjugate acid of a L-arginine amide.', 'The molecule is a C76 alpha-mycolate having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid.', 'The molecule is a carbamate ester that is the isopropyl ester of benthiavalicarb. It is used as an agricultural fungicide. It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carbamate ester, a valine derivative, a valinamide fungicide, a benzothiazole fungicide, a carbamate fungicide and a secondary carboxamide. It derives from a benthiavalicarb.', 'The molecule is a 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence.'] | 0 | Its SMILES notation is C(C[C@@H](C(=O)N)N)C[NH+]=C(N)N. | ChemQA/mol_caption_173 |
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What is the most relevant description of the following organic molecule? | ["The molecule is a viscumneoside that is rhamnacine (3',7-dimethylquercetin) in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucoside and in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by formal condensatio with the pro-R carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a 3-hydroxy-3-methylglutaric acid and a rhamnacene.", 'The molecule is a carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents. It has a role as a cross-linking reagent. It is a carbodiimide and a member of morpholines.', "The molecule is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a monocarboxylic acid, a dichlorobenzene, a secondary amino compound and a member of phenols. It derives from a diclofenac.", 'The molecule is an enolate resulting from the deprotonation of the hydroxy group of the enol moiety of TAN-1612. It is a conjugate base of a TAN-1612.'] | 1 | Its SMILES notation is C1CCC(CC1)N=C=NCCN2CCOCC2. | ChemQA/mol_caption_174 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a member of the class of acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and a member of acetamides. It derives from a 6-amino-2-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-2-oxohexanoate.', 'The molecule is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It derives from an Ins-1-P-Cer(t18:0/26:0).', 'The molecule is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 7. It has a role as a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative, a trihydroxyflavone and a polyphenol.', 'The molecule is a hydrate that is the heptahydrate form of iron(2+) sulfate. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in liquid-dosage treatments; for solid-dosage treatments, the monohydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).'] | 0 | Its SMILES notation is CC(=O)NCCCCC(=O)C(=O)O. | ChemQA/mol_caption_175 |
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What is the most relevant description of the following organic molecule? | ['The molecule is the dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt. It has a role as a fluorochrome. It is an organic chloride salt and a hydrate. It contains a tris(1,10-phenanthroline)ruthenium(2+).', "The molecule is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has a role as a plant metabolite and an antineoplastic agent. It derives from a dihydrochalcone.", 'The molecule is a diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a diamino-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine.', 'The molecule is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose.'] | 3 | Its SMILES notation is C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C)O. | ChemQA/mol_caption_176 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a tertiary alcohol and a quaternary ammonium ion. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.', "The molecule is a pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. It is a pentahydroxyflavanone, a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a quercetin.", 'The molecule is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated-trans-3-enoyl-CoA(4-). It is a conjugate base of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.', 'The molecule is a tripeptide consisting of an Ile-Ile-Thr-NH2 sequence N-substituted on the threonamide amidic nitrogen with a (2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl group and with acetyl and methyl groups on the nitrogen of the isoleucine residue distal to the threonamide; a naturally occurring selective proteasome inhibitor with anti-inflammatory activity. It has a role as a proteasome inhibitor. It is a member of morpholines and a tripeptide.'] | 3 | Its SMILES notation is CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C. | ChemQA/mol_caption_177 |
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What is the most relevant description of the following organic molecule? | ['The molecule is the (-)-(7R,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.', 'The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid.', 'The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a hepatotoxic agent and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It derives from an acetic acid.', 'The molecule is a 17(18)-EpETE in which the epoxy group has (17R,18S)-configuration. It is a conjugate acid of a 17(R),18(S)-EETeTr(1-). It is an enantiomer of a 17(S),18(R)-EETeTr.'] | 1 | Its SMILES notation is CCCCC[C@@H]([C@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O. | ChemQA/mol_caption_178 |
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What is the most relevant description of the following organic molecule? | ['The molecule is dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate.', 'The molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.', 'The molecule is a member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (10aS)-10,10a-dihydrophenazine-1-carboxylate.', 'The molecule is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphinganine.'] | 0 | Its SMILES notation is CC(=O)[C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O. | ChemQA/mol_caption_179 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as palmityl (hexadecyl). It is a conjugate acid of a 1-palmitylglycerone 3-phosphate(2-).', 'The molecule is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an organic heterobicyclic compound and an alkaloid.', 'The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of tuberonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a tuberonic acid.', '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 palmitoyl group. It has a role as a nonionic surfactant.'] | 3 | Its SMILES notation is CCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO. | ChemQA/mol_caption_180 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a biflavonoid, a monosaccharide derivative, a beta-D-glucoside and a hydroxyflavonoid. It derives from an eriodictyol.', 'The molecule is an alpha-amino acid that is 2,7-diaminoheptanoic acid substituted by a imino group at position 7 (the 2S stereoisomer). It has a role as a hepatotoxic agent and a plant metabolite. It is a carboxamidine and a non-proteinogenic L-alpha-amino acid.', 'The molecule is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has a role as a Brassica napus metabolite. It is a member of oxindoles and a N-acyl-L-aspartic acid. It derives from a 2-oxindole-3-acetic acid.', 'The molecule is a dipeptide formed from L-phenylalanine and L-aspartic acid residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-aspartic acid.'] | 2 | Its SMILES notation is C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)N[C@@H](CC(=O)O)C(=O)O. | ChemQA/mol_caption_181 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a dihydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite.', 'The molecule is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by 6-bromo-1H-indol-3-yl groups. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, an organobromine compound, a member of pyrazines and a lactam.', 'The molecule is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It contains an iron(3+) and a vibrioferrin(3-).', 'The molecule is a triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteroheptacyclic compound, an epoxide, a terpene lactone, a monocarboxylic acid and a triterpenoid.'] | 2 | Its SMILES notation is C[C@@H](C(=O)NCCOC(=O)C[C@](CC(=O)O)(C(=O)O)O)N1C(=O)CCC1(C(=O)O)O.[Fe]. | ChemQA/mol_caption_182 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has a role as a plant metabolite. It derives from a benzoate. It is a conjugate base of a 4-methoxybenzoic acid.', 'The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a member of toluenes and a monohydroxybenzoic acid.', 'The molecule is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-6 and C-8 of the two chromene rings. It has a role as an antineoplastic agent, an antiviral agent, a hepatoprotective agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a biaryl.', 'The molecule is an organic cation resulting from the protonation of the tertiary amino group of (R)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nefopam. It is an enantiomer of a (S)-nefopam(1+).'] | 0 | Its SMILES notation is COC1=CC=C(C=C1)C(=O)[O-]. | ChemQA/mol_caption_183 |
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What is the most relevant description of the following organic molecule? | ['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 (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-).', 'The molecule is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent and a sympatholytic agent.', 'The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a triol, an enoate ester and a carbobicyclic compound.', 'The molecule is a steroid glucosiduronic acid comprising 11alpha-hydroxyprogesterone having a beta-Dglucosiduronic acid residue attached to the 11-hydroxy group via a glycosidic linkage. It derives from an 11alpha-hydroxyprogesterone.'] | 0 | Its SMILES notation is CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O. | ChemQA/mol_caption_184 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a benzoate ester, a member of catechols and a methyl ester.', 'The molecule is dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3. It derives from a phthalate(2-). It is a conjugate base of a 3,4-dihydroxyphthalic acid.', 'The molecule is conjugate base of D-glucose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucose 6-sulfate.', 'The molecule is a member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.'] | 3 | Its SMILES notation is COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC. | ChemQA/mol_caption_185 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively. It has a role as an antigen.', 'The molecule is dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate.', 'The molecule is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has a role as a plant metabolite.', 'The molecule is a member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a pyridopyrimidine, an aminopyridine, a secondary amino compound, a member of piperidines, an aromatic ketone, a member of cyclopentanes and a tertiary amino compound.'] | 0 | Its SMILES notation is CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC. | ChemQA/mol_caption_186 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. It derives from a NADH.', 'The molecule is an indole alkaloid fundamental parent, a quinoline alkaloid fundamental parent, a quinoline alkaloid, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound.', 'The molecule is a withanolide that is 3,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 5 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 5beta-hydroxy steroid, a cyclic ether, an ergostanoid, a primary alcohol, a secondary alcohol and a withanolide.', 'The molecule is a member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is a member of (trifluoromethyl)benzenes, a monocarboxylic acid amide, a member of monofluorobenzenes, a nitrile, a sulfone and a tertiary alcohol.'] | 2 | Its SMILES notation is CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]5[C@]6([C@@]4(C(=O)C[C@H]([C@@H]6O)O5)C)O)C)CO. | ChemQA/mol_caption_187 |
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What is the most relevant description of the following organic molecule? | ["The molecule is a carbotricyclic compound and diterpene that is 1',2',3',3a',5',6',7',7a'-octahydrospiro[cyclohex-3-ene-1,4'-indene] which is substituted by methyl groups at the 4, 5', and 7a' positions, and by an isopropenyl group at the 3' position. It is produced in the stele of Arabidopsis roots and contributes to the direct defense against root herbivores. It is a diterpene, a spiro compound and a carbotricyclic compound.", 'The molecule is an organic heterotricyclic compound that is a hydroperoxysesquiterpene lactone with a modified germacrane skeleton, isolated from the aerial parts of Tanacetum vulgare. It has a role as a metabolite. It is a hydroperoxide, a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and a secondary alcohol.', 'The molecule is an L-isoleucine derivative that is the amide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-isoleucine derivative.', 'The molecule is an L-lysine derivative arising from reductive alkylation of the N(2)-position of L-lysine by pyridoxal-5-phosphate. It has a role as an epitope. It is a L-lysine derivative and an organic phosphate. It derives from a pyridoxal.'] | 3 | Its SMILES notation is CC1=NC=C(C(=C1O)CN[C@@H](CCCCN)C(=O)O)COP(=O)(O)O. | ChemQA/mol_caption_188 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid monoanion. It is a conjugate base of a galactaric acid. It is a conjugate acid of a galactarate(2-).', 'The molecule is a HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It has a role as an angiogenesis inducing agent and a human metabolite. It is a HETE and a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12(S)-HETE(1-). It is an enantiomer of a 12(R)-HETE.', 'The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-5-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose 5-phosphate.', 'The molecule is a diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has a role as a plant metabolite, a schistosomicide drug and an algal metabolite. It is a diterpenoid and a long-chain primary fatty alcohol.'] | 3 | Its SMILES notation is C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C. | ChemQA/mol_caption_189 |
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What is the most relevant description of the following organic molecule? | ['The molecule is the R-enantiomer of etodolac. It is inactive, in contrast to the enantiomer, (S)-etodolac, which is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It is an enantiomer of a (S)-etodolac.', 'The molecule is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(2-). It is a conjugate acid of a pentetate(4-).', 'The molecule is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate.', 'The molecule is a macromolecule consisting of 10-formyltetrahydrofolic acid with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a 10-formyltetrahydrofolic acid.'] | 3 | Its SMILES notation is C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O. | ChemQA/mol_caption_190 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has a role as an explosive.', 'The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of NMNH; major species at pH 7.3. It derives from a NMN(+). It is a conjugate base of a NMNH.', 'The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid.', 'The molecule is tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxodecanoyl-CoA.'] | 3 | Its SMILES notation is CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O. | ChemQA/mol_caption_191 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol.', 'The molecule is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-nonaprenylbenzoic acid.', 'The molecule is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing two methyl substituents at positions 2 and 6 as well as two bromomethyl substituents at positions 3 and 5. It has a role as a fluorochrome. It is an organobromine compound and a pyrazolopyrazole.', 'The molecule is a carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as a metabolite, an anticholesteremic drug, a xenobiotic and an environmental contaminant. It is a 3-hydroxy carboxylic acid, a hydroxy monocarboxylic acid, a carboxylic ester, a secondary alcohol, a carbobicyclic compound and a statin (semi-synthetic). It derives from a (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid and a (S)-2-methylbutyric acid. It is a conjugate acid of a pravastatin(1-).'] | 0 | Its SMILES notation is CCCCCCO. | ChemQA/mol_caption_192 |
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What is the most relevant description of the following organic molecule? | ["The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a glycosidic linkage. It derives from a 2',3,4,4',6'-pentahydroxychalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-).", 'The molecule is trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions. It is an organophosphate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid.', 'The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z)-icosadienoyl-CoA.', 'The molecule is a glycol that is octacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octacosane.'] | 3 | Its SMILES notation is CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O. | ChemQA/mol_caption_193 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisobutanoic acid. It is a conjugate acid of a 2-hydroxyisobutanoyl-CoA(4-).', 'The molecule is a member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. It has a role as a bacterial metabolite and a quinol oxidation site inhibitor. It is a member of chromones, a member of phenols, an aromatic ether and an olefinic compound.', 'The molecule is a metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium to sulfate is 1:1. It has a role as an allergen. It contains a beryllium(2+).', 'The molecule is the L-stereoisomer of N-(2,4-dinitrophenyl)serine, an L-serine derivative having a 2,4-dinitrophenyl) substituent on nitrogen. It is a C-nitro compound and a L-serine derivative. It contains a hydroxymethyl group.'] | 2 | Its SMILES notation is [Be+2].[O-]S(=O)(=O)[O-]. | ChemQA/mol_caption_194 |
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What is the most relevant description of the following organic molecule? | ['The molecule is phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug, a sodium-dependent Pi-transporter inhibitor and a HIV-1 reverse transcriptase inhibitor. It is a one-carbon compound, a member of phosphonic acids and a carboxylic acid. It derives from a phosphonic acid and a formic acid. It is a conjugate acid of a phosphonatoformate and a phosphonoformate(2-).', 'The molecule is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst those at positions 6 and 7 are replaced by isopropyl groups. It has a role as a vibriostatic agent and an antifolate. It is a member of pteridines and a primary amino compound.', 'The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a D-erythrulose 4-phosphate.', 'The molecule is a member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a sulfonamide, a member of isoquinolines, an organochlorine compound and a primary amino compound.'] | 0 | Its SMILES notation is C(=O)(O)P(=O)(O)O. | ChemQA/mol_caption_195 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a polyketide obtained by hydrolysis of the pyranone ring of lovastatin. It has a role as an Aspergillus metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a teratogenic agent and a drug metabolite. It is a carbobicyclic compound, a dihydroxy monocarboxylic acid, a polyketide and a fatty acid ester. It derives from a lovastatin and a (S)-2-methylbutyric acid. It is a conjugate acid of a mevinolinate.', 'The molecule is the conjugate base of thiomorpholine-3-carboxylic acid. It is a member of thiomorpholines and a monocarboxylic acid anion. It is a conjugate base of a thiomorpholine-3-carboxylic acid and a thiomorpholine-3-carboxylic acid zwitterion.', 'The molecule is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.', 'The molecule is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.'] | 0 | Its SMILES notation is CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C. | ChemQA/mol_caption_196 |
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What is the most relevant description of the following organic molecule? | ['The molecule is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a pelargonidin.', 'The molecule is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-cysteine derivative.', 'The molecule is an oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2,4-dichlorobenzyl group at position 2 and two methyl groups at position 4. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is an oxazolidinone and a dichlorobenzene.', 'The molecule is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.'] | 3 | Its SMILES notation is C/C=C(\\C)/C(=O)OC1CC(C(OC1C)OC(C)CCCCCCC(=O)O)O. | ChemQA/mol_caption_197 |
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What is the most relevant description of the following organic molecule? | ['The molecule is a 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(R)-HODE(1-).', 'The molecule is a polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group. It has a role as an Aspergillus metabolite. It is a polyphenol and a tetrahydroxyanthraquinone.', 'The molecule is a 3-sulfolactic acid. It is a conjugate acid of a (S)-3-sulfonatolactate(2-). It is an enantiomer of a (R)-3-sulfolactic acid.', 'The molecule is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.'] | 2 | Its SMILES notation is C([C@H](C(=O)O)O)S(=O)(=O)O. | ChemQA/mol_caption_198 |
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What is the most relevant description of the following organic molecule? | ['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,12Z)-heptadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-heptadecadienoyl-CoA(4-).', 'The molecule is a phenolate anion obtained by deprotonation of the 5-hydroxy group of 27-O-demethylrifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 27-O-demethylrifamycin SV.', 'The molecule is a 1-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 1-acyl group. It has a role as a plant metabolite. It is a 1-acyl-sn-glycerol and a 1-monostearoylglycerol. It is an enantiomer of a 3-stearoyl-sn-glycerol.', 'The molecule is a dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a tertiary alpha-hydroxy ketone. It derives from a dTDP-L-glucose.'] | 1 | Its SMILES notation is C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)[O-])O)/C. | ChemQA/mol_caption_199 |
Subsets and Splits