{"input": "O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC(O)=C1Cl", "output": "The molecule is an organochlorine compound that is the 3'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It is functionally related to a diclofenac.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(OCC1=CC=CC=C1)C1=CC=C(O)C=C1", "output": "The molecule is a Standardized Chemical Allergen. The physiologic effect of benzylparaben is by means of Increased Histamine Release, and Cell-mediated Immunity.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)/C=C/CCCCCCO", "output": "The molecule is a monounsaturated fatty acid that is (2E)-non-2-enoic acid in which one of the hydrogens at position 9 is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CN1CCCC1=O", "output": "The molecule is a synthetic water-soluble polymer made from the monomer N-vinylpyrrolidone used as a binder in many pharmaceutical tablets and lubricant in eye drops. It is also used in many technical applications with various roles as an adhesive, additive, and emulsifier. When in complex with iodine, [DB06812] displays antiseptic properties where the iodine, a bactericidal component, mainly contributes to this effect, and povidone acts as a carrier. [DB06812] can be found in over-the-counter topical solutions, ointment, pessaries, liquid soaps and surgical scrubs. The clinical effectiveness of [DB06812] on wound healing remains somewhat controversial, as it was demonstrated in a few clinical studies that the application of the compound in wounds was associated with impaired wound healing, reduced wound strength, or infection in open wounds.  The FDA withdrew its approval for the use of all intravenous drug products containing povidone. Other formulations of povidone continue to be available.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(O)C(=O)O;CC1=C(CCNCC2=CC=C(/C=C/C(=O)NO)C=C2)C2=CC=CC=C2N1", "output": "The molecule is a lactate salt having panobinostat(1+) as the counterion. A histone deacetylase inhibitor used in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a lactate salt and an organoammonium salt. It contains a panobinostat(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P([O-])([O-])OC[C@@H](O)[C@@H](O)CO", "output": "The molecule is dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-erythritol 4-phosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "output": "The molecule is a dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has a role as a metabolite. It is a bile acid and a dihydroxy-5beta-cholanic acid. It is functionally related to a deoxycholic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)O", "output": "The molecule is a fatty acid derivative that is the 9Z-octadecenoyl derivative of glycine. It is believed to be an intermediate in oleamide biosynthesis. It has a role as a metabolite. It is a fatty amide and a N-acylglycine 18:1. It is functionally related to an oleic acid. It is a conjugate acid of a N-oleoylglycinate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@@]21C", "output": "The molecule is a limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butan-4-olide. It is functionally related to an azadirone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(=O)O1", "output": "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 2-oxohenicosyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC(O)=C2C(O)=C3C(=O)C[C@H](O)CC3=C(O)C2=C1", "output": "The molecule is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3R, 8, 9 and 10, respectively. It is a member of phenols, an anthracenone and a secondary alcohol.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1", "output": "The molecule is the (-)-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O", "output": "The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It is functionally related to an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "ClC1=CC=CC=C1OCCCCN1C=CN=C1", "output": "The molecule is an aromatic ether that is 2-chlorophenol in which the phenolic hydrogen has been substituted by a 4-(1H-imidazol-1-yl)butyl group. It is an aromatic ether, a member of imidazoles and a member of monochlorobenzenes.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCCC[C@@H]1CCSS1", "output": "The molecule is a vitamin-like antioxidant that acts as a free-radical scavenger. Alpha-lipoic acid is also known as thioctic acid. It is a naturally occurring compound that is synthesized by both plants and animals. Lipoic acid contains two thiol groups which may be either oxidized or reduced. The reduced form is known as dihydrolipoic acid (DHLA). Lipoic acid (Delta E= -0.288) is therefore capable of thiol-disulfide exchange, giving it antioxidant activity. Lipoate is a critical cofactor for aerobic metabolism, participating in the transfer of acyl or methylamine groups via the 2-Oxoacid dehydrogenase (2-OADH) or alpha-ketoglutarate dehydrogenase complex. This enzyme catalyzes the conversion of alpha-ketoglutarate to succinyl CoA. This activity results in the catabolism of the branched chain amino acids (leucine, isoleucine and valine). Lipoic acid also participates in the glycine cleavage system(GCV). The glycine cleavage system is a multi-enzyme complex that catalyzes the oxidation of glycine to form 5,10 methylene tetrahydrofolate, an important cofactor in nucleic acid synthesis. Since Lipoic acid is an essential cofactor for many enzyme complexes, it is essential for aerobic life as we know it. This system is used by many organisms and plays a crucial role in the photosynthetic carbon cycle. Lipoic acid was first postulated to be an effective antioxidant when it was found it prevented vitamin C and vitamin E deficiency. It is able to scavenge reactive oxygen species and reduce other metabolites, such as glutathione or vitamins, maintaining a healthy cellular redox state. Lipoic acid has been shown in cell culture experiments to increase cellular uptake of glucose by recruiting the glucose transporter GLUT4 to the cell membrane, suggesting its use in diabetes. Studies of rat aging have suggested that the use of L-carnitine and lipoic acid results in improved memory performance and delayed structural mitochondrial decay. As a result, it may be helpful for people with Alzheimer's disease or Parkinson's disease.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC(=O)OC1=CC(C)=C(C)C(C)=C1", "output": "The molecule is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It is functionally related to a 3,4,5-trimethylphenol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C(=O)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O", "output": "The molecule is an oligopeptide comprising of (4S)-1-methyl-2,6-dioxohexahydropyrimidine-4-carboxylic acid, L-histidine and L-prolinamide joined in sequence by peptide linkages. It is a thyrotropin-releasing hormone (TRH) analog. Its tetrahydrate form is approved in Japan for the treatment of spinal muscular atrophy. It has a role as a nootropic agent, a neuroprotective agent and an analgesic.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(N[C@H](CO)[C@H](O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl", "output": "The molecule is a semisynthetic, broad-spectrum antibiotic derived from Streptomyces venequelae with primarily bacteriostatic activity. Chloramphenicol diffuses through the bacterial cell wall and reversibly binds to the bacterial 50S ribosomal subunit. The binding interferes with peptidyl transferase activity, thereby prevents transfer of amino acids to the growing peptide chains and blocks peptide bond formation. As a result bacterial protein synthesis is blocked and impede bacterial cell proliferation.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC", "output": "The molecule is a phosphatidylcholine O-34:1 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(N)=NCCS(=O)(=O)O", "output": "The molecule is the N-amidino derivative of taurine. It is a member of guanidines and an organosulfonic acid. It is functionally related to a taurine. It is a tautomer of a taurocyamine zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)O2)C(=O)NC1=O", "output": "The molecule is a dTDP-sugar having beta-L-daunosamine as the sugar component. It has a role as a bacterial metabolite. It derives from a daunosamine. It is a conjugate acid of a dTDP-beta-L-daunosamine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])/C=C/C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1", "output": "The molecule is a monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid. It is functionally related to a 4-coumarate. It is a conjugate base of a 4-O-beta-D-glucosyl-4-coumaric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "output": "The molecule is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of a D-glucosylsphingosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1", "output": "The molecule is a dual serotonin and norepinephrine reuptake inhibitor. It was originally discovered in 1993 and developed by Eli Lilly and Company as LY248686. Duloxetine first received approval from the FDA in August, 2004 as Cymbalta for the treatment of Major Depressive Disorder. It has since received approval for a variety of indications including the treatment of neuropathic pain, Generalized Anxiety disorder, osteoarthritis, and stress incontinence. Duloxetine continues to be investigated for the treatment of pain in cancer, surgery, and more.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC1=C[C@@H](O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C", "output": "The molecule is a diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1/C(=C/C2=CC(O)=C(O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12", "output": "The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of bracteatin via a glycosidic linkage. It is functionally related to a bracteatin.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)CC[C@]23C)[C@@]1(C)CCC(=O)O", "output": "The molecule is a triterpene glycoside isolated from the fruit peels of Lansium domesticum and has been shown to exhibit inhibitory activity against leukotriene. It has a role as a leukotriene antagonist and a plant metabolite. It is a triterpenoid saponin, a N-acetyl-D-glucosaminide and a monocarboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C[C@H](O)CCCCCCO", "output": "The molecule is a dihydroxy monocarboxylic acid that is 9-hydroxynonanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and an omega-hydroxy fatty acid. It derives from a 9-hydroxynonanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCC/C=C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,11E)-octadecatrienoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)O", "output": "The molecule is a dipeptide formed from L-histidine and L-alanine residues. It has a role as a metabolite. It is a tautomer of a His-Ala zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C", "output": "The molecule is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. It is an amino sugar and a dideoxyhexose derivative. It derives from a D-galactopyranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC[C@@H](C(C)C)CC1=O", "output": "The molecule is a dihydrocarvone compound having the exocyclic isopropenyl double bond reduced and (R)-configuration. It has a role as an allergen.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "output": "The molecule is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of N(6)-methyl-AMP. It is functionally related to an adenosine 5'-monophosphate(2-). It is a conjugate base of a N(6)-methyl-AMP.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O", "output": "The molecule is an organic cation obtained by protonation of the four free amino groups of amikacin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amikacin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC", "output": "The molecule is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base, or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/24:0).", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C=C\\CC(=O)C(=O)O", "output": "The molecule is a 2-oxohex-4-enoic acid. It is functionally related to a cis-hex-4-enoic acid. It is a conjugate acid of a cis-2-oxohex-4-enoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C[C@H](O)[C@H](O)/C=C/C(O)C/C=C\\CCCC(=O)O", "output": "The molecule is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It is functionally related to a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C2=C([O-])C(=O)C3=C([O-])C=C(O)C=C3O2)C=C1OC", "output": "The molecule is major species at pH 7.3 It is a conjugate base of a 3',4'-Di-O-methylquercetin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1C1=COC(=O)C=C1", "output": "The molecule is a bufadienolide isolated from toad venom and utilized in traditional Chinese medicine (TCM) for its cardiotonic, diuretic and hemostatic effects, with potential cytotoxic and antineoplastic activities. Upon administration and although the exact mechanism of action(s) (MoAs) through which this agent exerts its effects have yet to be fully discovered, cinobufotalin causes DNA fragmentation, decreases mitochondrial membrane potential (MMP), increases intracellular calcium (Ca2+) ion concentrations and reactive oxygen species (ROS) production, upregulates Fas protein and activates cytochrome C, various caspases, Bid and Bax. This causes cell cycle arrest, induces apoptosis and inhibits tumor cell growth and survival. In addition, cinobufotalin inhibits the activity of sphingosine kinase 1 (SphK1) and induces pro-apoptotic ceramide production, which further promotes tumor cell apoptosis. Cinobufotalin also induces mitochondrial protein cyclophilin D (Cyp-D)-dependent opening of the mitochondrial permeability transition pore (mPTP), which may contribute to cinobufotalin-induced non-apoptotic death of certain tumor cells.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(N)=NCCCCNP(=O)(O)O", "output": "The molecule is a phosphoramide. It is functionally related to an agmatine. It is a conjugate acid of a N(4)-phosphonatoagmatine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC(=O)OC1=CC=C(C)C(C)=C1", "output": "The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It is functionally related to a methylcarbamic acid and a 3,4-xylenol.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CNC(=O)C1=CC=CC=C1", "output": "The molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.\nHippuric acid is an acyl glycine formed by the conjugation of benzoic aicd with glycine. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine < -- > CoA + N-acylglycine. Hippuric acid is a normal component of urine and is typically increased with increased consumption of phenolic compounds (tea, wine, fruit juices). These phenols are converted to benzoic acid which is then converted to hippuric acid and excreted in the urine. Hippuric acid is the most frequently used biomarker in the biological monitoring of occupational exposure to toluene. This product of solvent biotransformation may be also found in the urine of individuals who have not been exposed to the solvent. A smaller fraction of the absorbed toluene is oxidized to aromatic compounds including ortho-cresol, which is not found significantly in the urine of nonexposed individuals. The concentration of hippuric acid in the urine of individuals exposed to a low toluene concentration does not differ from that of individuals not exposed to the solvent. This has led to the conclusion that hippuric acid should not be utilized in the biological monitoring of occupational exposure to low levels of toluene in the air. Protein-bound organic acids such as hippuric acid are markedly accumulated in uremic plasma and produce defective protein binding of drugs. (A3277, A3278).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C[C@H](O)[C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]", "output": "The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a conjugate base of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylundecanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-methylundecanoic acid. It is a conjugate acid of a 3-methylundecanoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[N+]1=CC=C(C2=CC=[N+](C)C=C2)C=C1", "output": "The molecule is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has a role as a herbicide. It derives from a hydride of a 4,4'-bipyridine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC(O)CC(=O)O", "output": "The molecule is a 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a heptanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC=CC=C1", "output": "The molecule is a Nitrogen Binding Agent. The mechanism of action of it is as an Ammonium Ion Binding Activity.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1", "output": "The molecule is a selective serotonin and norepinephrine reuptake inhibitor widely used as an antidepressant and for neuropathic pain. Duloxetine therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(C)C(O)=C(C)C(O)=C1C(=O)/C=C/C1=CC=CC=C1", "output": "The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC", "output": "The molecule appears as a colorless odorless very cold liquid. Boils at -88.6 °C. Easily ignited and a flame can flash back to the source of a leak very easily. Vapors are heavier than air. Vapors can asphyxiate by the displacement of air from enclosed spaces. Direct contact can cause frostbite. Contact of very cold liquid with water may result in vigorous or violent boiling. If the water is hot, there is the possibility that a liquid \"superheat\" explosion may occur. Pressures may build to dangerous levels if liquid gas contacts water in a closed container. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. Used in manufacturing other chemicals.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CN(P(=O)(OC[C@@H]5CN(P(=O)(OC[C@@H]6CN(P(=O)(OC[C@@H]7CN(P(=O)(OC[C@@H]8CN(P(=O)(OC[C@@H]9CN(P(=O)(OC[C@@H]%10CN(P(=O)(OC[C@@H]%11CN(P(=O)(OC[C@@H]%12CN(P(=O)(OC[C@@H]%13CN(P(=O)(OC[C@@H]%14CN(P(=O)(OC[C@@H]%15CN(P(=O)(OC[C@@H]%16CN(P(=O)(OC[C@@H]%17CN(P(=O)(OC[C@@H]%18CN(P(=O)(OC[C@@H]%19CN(P(=O)(OC[C@@H]%20CNC[C@H](N%21C=CC(N)=NC%21=O)O%20)N(C)C)C[C@H](N%20C=C(C)C(=O)NC%20=O)O%19)N(C)C)C[C@H](N%19C=C(C)C(=O)NC%19=O)O%18)N(C)C)C[C@H](N%18C=NC%19=C%18N=C(N)NC%19=O)O%17)N(C)C)C[C@H](N%17C=C(C)C(=O)NC%17=O)O%16)N(C)C)C[C@H](N%16C=NC%17=C%16N=C(N)NC%17=O)O%15)N(C)C)C[C@H](N%15C=NC%16=C%15N=C(N)NC%16=O)O%14)N(C)C)C[C@H](N%14C=NC%15=C(N)N=CN=C%15%14)O%13)N(C)C)C[C@H](N%13C=NC%14=C(N)N=CN=C%14%13)O%12)N(C)C)C[C@H](N%12C=NC%13=C%12N=C(N)NC%13=O)O%11)N(C)C)C[C@H](N%11C=C(C)C(=O)NC%11=O)O%10)N(C)C)C[C@H](N%10C=CC(N)=NC%10=O)O9)N(C)C)C[C@H](N9C=C(C)C(=O)NC9=O)O8)N(C)C)C[C@H](N8C=C(C)C(=O)NC8=O)O7)N(C)C)C[C@H](N7C=NC8=C7N=C(N)NC8=O)O6)N(C)C)C[C@H](N6C=NC7=C6N=C(N)NC7=O)O5)N(C)C)C[C@H](N5C=CC(N)=NC5=O)O4)N(C)C)C[C@H](N4C=CC(N)=NC4=O)O3)N(C)C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](CO)O[C@@H](N5C=CC(N)=NC5=O)C4)O[C@@H](N4C=CC(N)=NC4=O)C3)O2)C(=O)NC1=O", "output": "The molecule is an X-linked recessive allelic disorder characterized by a lack of functional dystrophin protein, which leads to progressive ambulatory, pulmonary, and cardiac function and is invariably fatal. A related, albeit a less severe, form of muscular dystrophy known as Becker muscular dystrophy (BMD) is characterized by the production of shortened and partially functional dystrophin protein. Although corticosteroids are effective in slowing disease progression in both DMD and BMD patients, they do not address the underlying molecular pathogenesis.  The application of antisense oligonucleotides in DMD patients with specific mutations allows for exon skipping, which retains a productive reading frame and results in the production of truncated BMD-like dystrophin proteins. These shortened forms of dystrophin can restore partial muscle function and slow the progression of DMD. Viltolarsen is a phosphorodiamidate morpholino oligonucleotide (PMO); PMOs are oligonucleotides in which the five-membered ribofuranosyl ring is replaced with a six-membered morpholino ring, and the phosphodiester links between nucleotides are replaced with a phosphorodiamidate linkage. In this manner, PMOs are much less susceptible to endo- and exonucleases and exhibit drastically reduced metabolic degradation compared to traditional synthetic oligonucleotides. Hence, viltolarsen is similar to another PMO, [eteplirsen], which gained FDA approval on September 19, 2016; however, [eteplirsen] is specific for exon 51 skipping while viltolarsen is specific for exon 53 skipping.  Viltolarsen was granted accelerated FDA approval on August 12, 2020, based on data showing an increase in dystrophin levels in skeletal muscle of patients treated with viltolarsen; this approval is contingent on further verification in confirmatory trials. Viltolarsen was developed by Nippon Shinyaku Co LTD and is being marketed under the name VILTEPSO™.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCOC(=O)CCC(=O)OCCC(C)C", "output": "The molecule is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It derives from a succinic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])/C=C1\\C=CC(=O)O1", "output": "The molecule is conjugate base of 4-carboxymethylenebut-2-en-4-olide. It is a conjugate base of a 4-carboxymethylenebut-2-en-4-olide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)[C@H]1CCC2(C)C3CC4C(C31)C42C", "output": "The molecule is a sesquiterpene. It is a sesquiterpene and a carbotetracyclic compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OCCCCCCCC(=O)O)[C@H](O)C[C@H]1O", "output": "The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic 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 is functionally related to an 8-hydroxyoctanoic acid. It is a conjugate acid of an oscr#14(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1F", "output": "The molecule is also known as FUrd, 5-Fluorouracil 1-beta-D-ribofuranoside, 5-Fur, or 5-Fluoro-uridine. 5-fluorouridine is a solid. This compound belongs to the pyrimidine nucleosides and analogues. These are compounds comprising a pyrimidine base attached to a sugar. 5-fluorouridine is known to target uridine phosphorylase. FUrd is often used in chemical and biochemical comparison studies with fluorouracil and thymine analogs.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a beta-D-glucoside resulting from the formal condensation of the 1R-hydroxy group of beta-D-glucose with the 3R-hydroxy group of chenodeoxycholate. It is a beta-D-glucoside, a 7alpha-hydroxy steroid and a carboxylic acid anion. It derives from a chenodeoxycholate and a beta-D-glucose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C/C=C/C=C\\C=C/CCCCC(=O)CCC(=O)O", "output": "The molecule is a polyunsaturated fatty acid that is (9Z,11Z,13E,15E)-octadecatetraenoic acid carrying an oxo substituent at position 4. It has a role as a marine metabolite. It is an oxo fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=C2OC(C3=CC=C([O-])C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C=C2C(O)=C1", "output": "The molecule is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]. It is functionally related to a cyanidin cation. It is a conjugate base of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside].", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC", "output": "The molecule is a colorless oily liquid. It is insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It is combustible though it may take some effort to ignite. It is used in paints and plastics and as a reaction media for chemical reactions.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C", "output": "The molecule is a 3beta-hydroxy-Delta(5)-steroid that is campesterol carrying two hydroxy groups at positions 22R and 23R. It is a (22S)-22-hydroxy C28-steroid, a 3beta-hydroxy-Delta(5)-steroid, a brassinosteroid, a 23-hydroxy steroid and a 3beta-sterol. It derives from a hydride of a campestane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)OC2=C(CC1Br)C(=O)C(=O)C1=CC=CC=C21", "output": "The molecule is a benzochromenone that is beta-lapachone in which one of the hydrogens attached to the carbon adjacent to that bearing the gem-dimethyls is replaced by a bromine. It is a benzochromenone, an organobromine compound and a member of orthoquinones.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC", "output": "The molecule is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCCOP(=O)(O)O", "output": "The molecule is the O-phospho derivative of N-methylethanolamine. It is functionally related to a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1[C@@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(=O)N1C(=O)CCC1=CN=CC2=CC=CC=C12", "output": "The molecule is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-yl)propanoyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, an oxazolidinone and a member of isoquinolines. It is functionally related to an oxazolidin-2-one.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(C)OOC(=O)C1=CC=CC=C1", "output": "The molecule is a clear, colorless to slightly yellow liquid with a mild, aromatic odor. Also stored and transported as a mixture with inert solids and as a solvent slurry, to mitigate the explosion hazard.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H](C)C2=C1C=C(C)CC2", "output": "The molecule is a carbobicylic compound that is 1,2,3,4,5,6-hexahydronaphthalene which is carrying a (6S)-2-methylhept-2-en-6-yl group at position 1 and methyl groups at positions 4R and 7. It is a carbobicyclic compound, a diterpene and an olefinic compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC(=O)NCC(O)COP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=NC3=C2N=C(N)NC3=O)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=NC3=C2N=C(N)NC3=O)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=NC3=C2N=C(N)NC3=O)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=NC3=C2N=C(N)NC3=O)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1NP(O)(=S)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1N", "output": "The molecule is a synthetic lipid-conjugated, 13-mer oligonucleotide N3'-P5'-thio-phosphoramidate with potential antineoplastic activity. Complementary to the template region of telomerase (hTR) RNA, imetelstat acts as a competitive enzyme inhibitor that binds and blocks the active site of the enzyme (a telomerase template antagonist), a mechanism of action which differs from that for the antisense oligonucleotide-mediated inhibition of telomerase activity through telomerase mRNA binding. Inhibition of telomerase activity in tumor cells by imetelstat results in telomere shortening, which leads to cell cycle arrest or apoptosis.", "task": "molecule_captioning", "split": "dev"}
{"input": "ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl", "output": "The molecule is a white to light tan waxy looking solid. Noncombustible. Insoluble in water. Can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard is the threat posed to the environment. Immediate steps should be taken to limit its spread to the environment. Used as an insecticide.", "task": "molecule_captioning", "split": "dev"}
{"input": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO", "output": "The molecule is the hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It is functionally related to a tetratriacontaethylene glycol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as arachidonoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=NNC(=O)NC1=O", "output": "The molecule is a nucleobase analogue that is thymine in which the CH group at position 6 is replaced by nitrogen. It has a role as a Mycoplasma genitalium metabolite and an EC 2.6.1.40 [(R)-3-amino-2-methylpropionate--pyruvate transaminase] inhibitor. It is a cyclic ketone, a member of 1,2,4-triazines and a nucleobase analogue.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is a maltose phosphate having the phosphate group placed at the 6'-position. It has a role as an Escherichia coli metabolite. It derives from a maltose. It is a conjugate acid of an alpha-maltose 6'-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCC(=O)C(=O)[O-]", "output": "The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 2-oxopentanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O", "output": "The molecule is a branched amino hexasaccharide derivative that is beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is an amino sugar, an amino hexasaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC=O", "output": "The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively. It has a role as a mouse metabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)[C@H](O)[C@H](O)[C@H]1O", "output": "The molecule is a quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a beta-D-glucoside, a quercetin O-glucoside and a trihydroxyflavone.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=CC(C(=O)NCC(=O)O)=C1", "output": "The molecule is a N-acylglycine. It is functionally related to a N-benzoylglycine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl", "output": "The molecule is a Nonsteroidal Anti-inflammatory Drug. The mechanism of action of it is by means of Decreased Prostaglandin Production.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H](OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(=O)O", "output": "The molecule is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has R configuration. An acetyl-CoA carboxylase inhibitor, it is used (generally as the corresponding ethyl or tefuryl ester proherbicides) for the control of annual and perennial grass weeds in sugar beet. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid and a quinoxaline herbicide. It is an enantiomer of a (S)-quizalofop.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC(CN1CCN(C2=CC=CC(Cl)=C2)CC1)C(C1=CC=CC=C1)C1=CC=CC=C1", "output": "The molecule is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist and a geroprotector. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1CN[C@H](C(=O)O)C1", "output": "The molecule is the L-enantiomer of 4-oxoproline. It is a 4-oxoproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 4-oxo-L-proline zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[Se][Se]C", "output": "The molecule is an organoselenium compound that is diselane covalently bound to two methyl groups. It has been detected in onion-family vegetables and soft-necked garlics. It induces ER stress and toxic protein aggregation in the budding yeast, S. cerevisiae and used as a reagent to identify distonic radical cations. It has a role as a bacterial metabolite, a mammalian metabolite, a plant metabolite and a human xenobiotic metabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CN1CCCC1=O", "output": "The molecule is a white powder. Compatible with a wide range of hydrophilic and hydrophobic resins.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C=C1O", "output": "The molecule is a trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavanone, a monomethoxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It is functionally related to a hesperetin.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](N)[C@@H](O[C@@H]3[C@H](O)[C@@H](N)[C@@H](OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O", "output": "The molecule is a trisaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a trisaccharide derivative and a member of biotins.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=CC5=C(C=NN5C5=CC=CC=C5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", "output": "The molecule is under investigation in clinical trial NCT00804895 (Cluster Headache Cortivazol Injection (CHCI)).", "task": "molecule_captioning", "split": "dev"}
{"input": "FC1=C(F)C(F)=C(CBr)C(F)=C1F", "output": "The molecule is a member of the class benzyl bromides that is benzyl bromide in which the hydrogens at positions 2, 3, 4, 5 and 6 of the phenyl ring are replaced by fluoro groups. It is a versatile derivatization agent in chromatography and mass spectrometry. It is a member of benzyl bromides and a member of fluorobenzenes.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)[O-])OC(O)[C@@H]3NC(C)=O)O[C@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O", "output": "The molecule is a monocarboxylic acid anion and an organosulfate oxoanion. It is functionally related to a dermatan 6'-sulfate anion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is often attached to a Cer aglycon.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)O", "output": "The molecule is a fatty acid derivative that is the 9Z-octadecenoyl derivative of glycine. It is believed to be an intermediate in oleamide biosynthesis. It has a role as a metabolite. It is a fatty amide and a N-acylglycine 18:1. It derives from an oleic acid. It is a conjugate acid of a N-oleoylglycinate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2=CC=CN=C2)OC2=CC(C#CC3(O)CCCC3)=CC=C2S1(=O)=O", "output": "The molecule is a pyridinecarboxamide. It is functionally related to a nicotinamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC([C@H](O)[C@H](CO)OC2=C(OC)C=C(C3=CC(=O)C4=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4O3)C=C2OC)=CC=C1O", "output": "The molecule is a dihydroxyflavone that is tricin 4'-O-(threo-beta-guaiacylglyceryl) ether in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a monohydroxyflavone and a glycosyloxyflavone. It is functionally related to a 3',5'-di-O-methyltricetin and a (+)-(7S,8S)-guaiacylglycerol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCCC1C1=CC=CN=C1", "output": "The molecule is only found in individuals that have used or taken this drug. It is a highly toxic alkaloid. It is the prototypical agonist at nicotinic cholinergic receptors where it dramatically stimulates neurons and ultimately blocks synaptic transmission. Nicotine is also important medically because of its presence in tobacco smoke. Nicotine is a stimulant drug that acts as an agonist at nicotinic acetylcholine receptors. These are ionotropic receptors composed up of five homomeric or heteromeric subunits. In the brain, nicotine binds to nicotinic acetylcholine receptors on dopaminergic neurons in the cortico-limbic pathways. This causes the channel to open and allow conductance of multiple cations including sodium, calcium, and potassium. This leads to depolarization, which activates voltage-gated calcium channels and allows more calcium to enter the axon terminal. Calcium stimulates vesicle trafficking towards the plasma membrane and the release of dopamine into the synapse. Dopamine binding to its receptors is responsible the euphoric and addictive properties of nicotine.Nicotine also binds to nicotinic acetylcholine receptors on the chromaffin cells in the adrenal medulla. Binding opens the ion channel allowing influx of sodium, causing depolarization of the cell, which activates voltage-gated calcium channels. Calcium triggers the release of epinephrine from intracellular vesicles into the bloodstream, which causes vasoconstriction, increased blood pressure, increased heart rate, and increased blood sugar.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "output": "The molecule is a methyl-branched fatty acid that is octacosanoic acid (montanic acid) substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl", "output": "The molecule is a white solid dissolved in a liquid carrier. It is a water emulsifiable liquid. It can cause illness by inhalation, skin absorption and/or ingestion. The primary hazard of this material is that it poses a threat to the environment. In case of release immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil to contaminate groundwater. It is used as a fungicide.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC(O)=C12", "output": "The molecule is used as an antineoplastic and antitumor agent. Experimentally, it has been shown to induce G2 phase arrest in human and murine cell lines.  Additionally, genistein has antihelmintic activity. It has been determined to be the active ingredient in Felmingia vestita, which is a plant traditionally used against worms. It has shown to be effective in the treatment of common liver fluke, pork trematode and poultry cestode.  Further, genistein is a phytoestrogen which has selective estrogen receptor modulator properties. It has been investigated in clinical trials as an alternative to classical hormone therapy to help prevent cardiovascular disease in postmenopausal women.    Natural sources of genistein include tofu, fava beans, soybeans, kudzu, and lupin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C", "output": "The molecule is a steroid. It derives from a hydride of a stigmastane.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC1=CC=C(O)C(Cl)=C1)C(=O)O", "output": "The molecule is a chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has a role as a biomarker and a human metabolite. It is a chloroamino acid, a member of monochlorobenzenes, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-chloro-L-tyrosine zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC", "output": "The molecule is a phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. It is a phosphatidylglycerol and a dodecanoate ester. It is functionally related to a dodecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "Cl[Fe]Cl", "output": "The molecule is a greenish white crystalline solid. It is soluble in water. It is noncombustible. It is used in sewage treatment, in dyeing of fabrics, and for many other uses.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1CCCC=N1", "output": "The molecule is a tetrahydropyridine that is 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position. It has a role as a mammalian metabolite. It is a monocarboxylic acid and a tetrahydropyridine. It is a conjugate acid of a 1-piperideine-6-carboxylate. It derives from a hydride of a 1-piperideine.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C", "output": "The molecule is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO", "output": "The molecule is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It is functionally related to a prednisolone-16alpha-carboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)C1CCCCNC1=O", "output": "The molecule is a member of the class of caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. It derives from an epsilon-caprolactam.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(C)N1N=C(C2=CC=C(Cl)C=C2)C2=C(N)N=CN=C21", "output": "The molecule is a member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and a beta-adrenergic antagonist. It is a pyrazolopyrimidine, an aromatic amine and a member of monochlorobenzenes.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1OP(=O)(O)O", "output": "The molecule is an adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It derives from an adenosine 2',5'-bisphosphate and a 5'-adenylyl sulfate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1CCC2C3C1C2(C)CCCC3(C)C", "output": "The molecule is a bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at positions 2, 6, and 6, and by a methylidene group at position 9. It has a role as a plant metabolite. It is a sesquiterpene, a bridged compound and a polycyclic olefin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(C)OOC(=O)C1=CC=CC=C1", "output": "The molecule is a clear, colorless to slightly yellow liquid with a mild, aromatic odor. It also is stored and transported as a mixture with inert solids and as a solvent slurry, to mitigate the explosion hazard.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)O)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(O)=C1C2=O", "output": "The molecule is an aminoglycoside antibiotic that is (1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage. It is an anthracycline, an aminoglycoside antibiotic, a monosaccharide derivative, a deoxy hexoside and a member of p-quinones. It is a conjugate base of a 13-dihydrodaunorubicin(1+). It derives from a hydride of a tetracene.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=CC2=C3C(=CC=N2)C2=CC(O)=CC=C2N13", "output": "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.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)O", "output": "The molecule is the S-itaconyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of an itaconyl-CoA(5-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)CN=C(NN=C(/C=C/C2=CC=C(C(F)(F)F)C=C2)/C=C/C2=CC=C(C(F)(F)F)C=C2)NC1", "output": "The molecule is a member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an insecticide. It is a hydrazone, a member of pyrimidines, a member of (trifluoromethyl)benzenes, an olefinic compound and a member of guanidines.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C(O)=C(C2=CC(O)=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(O)=C12", "output": "The molecule is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 4'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It is functionally related to an alpha-D-glucose.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]3[C@H](O[C@@H]4[C@@H](O[C@@H]5[C@@H](O[C@@H]6C(O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is a mannohexaose consisting of three beta-D-mannopyranosyl residues, two alpha-D-mannopyranosyl residues and a D-mannopyransyl residue joined in sequence by (1->2) glycosidic linkages.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C3O2)C=C1", "output": "The molecule is a flavone C-glycoside that is acacetin substituted by an alpha-rhamnosyl-(1->2)-beta-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Fortunella japonica and Fortunella margarita. It has a role as a plant metabolite. It is a flavone C-glycoside, a disaccharide derivative, a dihydroxyflavone and a monomethoxyflavone. It is functionally related to a 5,7-dihydroxy-4'-methoxyflavone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O", "output": "The molecule is often attached to a R aglycon.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)C2=CC=CC(O)=C2NC2=C(O)C=C(O)C=C21", "output": "The molecule is a potent inhibitor of the RAS/RAF/MAPK signaling pathway with potential antineoplastic activity. Diazepinomicin binds to and inhibits Ras kinase, thereby preventing the phosphorylation and activation of proteins downstream of the Ras signal transduction pathway, including serine/threonine kinase RAF (BRAF) and extracellular signal-regulated kinases 1 and 2 (ERK1 and ERK-2), that play a crucial role in regulating cell growth and survival. Diazepinomicin also selectively binds to the peripheral benzodiazepine receptor (BZRP), a receptor highly expressed in certain cancer cells, thus inducing cell cycle arrest and apoptosis in BZRP-expressing cells. In addition, diazepinomicin is able to cross the blood-brain barrier, thereby reaching therapeutic concentrations in the brain.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC(=O)NCCO", "output": "The molecule is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It is functionally related to a dodecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O", "output": "The molecule is a tripeptide composed of glycine, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a glycine, a L-arginine and a L-proline.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[N+]([O-])C1=CC=C(CO)C=C1", "output": "The molecule is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1/C(=C/C2=CC=[N+](CCC[N+](C)(C)C)C=C2)OC2=CC=CC=C21", "output": "The molecule is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(N=C(Br)N2[C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](N4C=C(Br)C(N)=NC4=O)C[C@@H]3O)[C@@H](COP(O)O)O2)C(=O)N1", "output": "The molecule is a single-stranded DNA polynucleotide consisting of a repeating unit of brominated deoxyguanosine and deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages. The sites of bromination are at C-8 of guanine and C-5 of cytosine, although not all these sites are brominated, with bromination at the guanine C-8 predominating.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C(CN(C)C)C2(O)CCCCC2)C=C1", "output": "The molecule is an effective antidepressant for many persons; Venlafaxine is a bicyclic antidepressant, and is usually categorized as a serotonin-norepinephrine reuptake inhibitor (SNRI), but it has been referred to as a serotonin-norepinephrine-dopamine reuptake inhibitor. It works by blocking the transporter reuptake proteins for key neurotransmitters affecting mood, thereby leaving more active neurotransmitter in the synapse. The neurotransmitters affected are serotonin (5-hydroxytryptamine) and norepinephrine (noradrenaline) Additionally, in high doses it weakly inhibits the reuptake of dopamine; A comparison of adverse event rates in a fixed dose study comparing venlafaxine 75, 225, and 375 mg/day with placebo revealed a dose dependency for some of the more common adverse events associated with venlafaxine use. The rule for including events was to enumerate those that occurred at an incidence of 5% or more for at least one of the venlafaxine groups and for which the incidence was at least twice the placebo incidence for at least one venlafaxine group. Tests for potential dose relationships for these events (Cochran-Armitage Test, with a criterion of exact 2-sided p-value <= 0.05) suggested a dose-dependency for several adverse events in this list, including chills, hypertension, anorexia, nausea, agitation, dizziness, somnolence, tremor, yawning, sweating, and abnormal ejaculation.[Wyeth Monograph]; Venlafaxine is an effective anti-depressant for many persons; however, it seems to be especially effective for those with treatment resistant depression. Some of these persons have taken two or more antidepressants prior to venlafaxine with no relief. Patients suffering with severe long-term depression typically respond better to venlafaxine than other drugs. However, venlafaxine has been reported to be more difficult to discontinue than other antidepressants. In addition, a September 2004 Consumer Reports study ranked venlafaxine as the most effective among six commonly prescribed antidepressants. However, this should not be considered a definitive finding, since responses to psychiatric medications can vary significantly from individual to individual; however, it seems to be especially effective for those with treatment-resistant depression. Some of these persons have taken two or more antidepressants prior to venlafaxine with no relief. Patients suffering with severe long term depression typically respond better to venlafaxine than other drugs. However, venlafaxine has been reported to be more difficult to discontinue than other antidepressants. In addition, a September 2004 Consumer Reports study ranked venlafaxine as the most effective among six commonly prescribed antidepressants. However, this should not be considered a definitive finding, since responses to psychiatric medications can vary significantly from individual to individual; Venlafaxine hydrochloride is a prescription antidepressant that belongs to the class of antidepressants called serotonin-norepinephrine reuptake inhibitors (SNRI). A Black Box Warning has been issued with Venlafaxine and with other SSRI and SNRI anti-depressants advising of risk of suicide. There is an additional risk if a physician misinterprets patient expression of adverse effects such as panic or akithesia. Careful assessment of patient history and comorbid risk factors such as drug abuse are essential in evaluating the safety of Venlafaxine for individual patients. Another risk is Serotonin syndrome. This is a serious effect that can be caused by interactions with other drugs and is potentially fatal. This risk necessitates clear information to patients and proper medical history. Venlafaxine is used primarily for the treatment of depression, generalized anxiety disorder, obsessive compulsive disorder, social anxiety disorder, and panic disorder in adults. It is also used for other general depressive disorders. Although it is not approved for use in children or adolescents, there is a considerable information by Wyeth on cautions if presecribed to this age group. Venlafaxine hydrochloride is a prescription antidepressant first introduced by Wyeth in 1993. It belongs to class of antidepressants called serotonin-norepinephrine reuptake inhibitors (SNRI). As of August 2006, generic venlafaxine is available in the United States.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)C1=CCCNC1", "output": "The molecule is the methyl ester of guvacine. It has a role as a muscarinic agonist and a plant metabolite. It is a beta-amino acid ester, a methyl ester, an enoate ester, a tetrahydropyridine, a secondary amino compound, an alpha,beta-unsaturated carboxylic ester and a pyridine alkaloid. It is functionally related to a guvacine.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(Cl)C=C1C(=O)NCCC1=CC=C(C(=O)O)C=C1", "output": "The molecule is a benzamide belonging to the meglitinide class of antidiabetic agents with hypoglycemic activity. Meglitinide represents the basic structure of the meglitinide-type agents and is not used therapeutically.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O", "output": "The molecule is a homodetic cyclic peptide isolated from a marine sponge Phakellia sp. It exhibits cytotoxic activity against murine P388 lymphocytic leukemia cells and moderate cancer cell growth inhibitory activity against a panel of human cancer cells. It has a role as a metabolite. It is a homodetic cyclic peptide, a sulfoxide, a carboxylic ester and a macrocycle.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O", "output": "The molecule is a tripeptide composed of L-aspartic acid, glycine, and L-proline units joined in sequence. It derives from a L-aspartic acid, a glycine and a L-proline.", "task": "molecule_captioning", "split": "dev"}
{"input": "C1=CC=C2C(NCCCCCCCNC3=C4CCCCC4=NC4=CC=CC=C34)=C3CCCCC3=NC2=C1", "output": "The molecule is a secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an apoptosis inhibitor. It is functionally related to a tacrine.", "task": "molecule_captioning", "split": "dev"}
{"input": "COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\O)C3=CSC(N)=N3)[C@H]2SC1", "output": "The molecule is a cephalosporin compound having methoxymethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has a role as an antibacterial drug.", "task": "molecule_captioning", "split": "dev"}
{"input": "N=C1N=NC(=N)C1=NNC1=CC=CC(C(=O)O)=C1", "output": "The molecule is a solid. This compound belongs to the aminobenzoic acid derivatives. These are benzoic acids (or derivatives thereof) containing an amine group attached to the benzene moiety. 3-(5-amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid targets the protein methionine aminopeptidase.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@H]23", "output": "The molecule is a macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has a role as a genotoxin, a mutagen and a carcinogenic agent. It is a pyrrolizine alkaloid, an organic heterotricyclic compound, an olefinic compound and a macrodiolide. It is functionally related to a senecionan.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "output": "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 tetrapeptide L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O", "output": "The molecule is an intravenously administered histone deacetylase inhibitor and antineoplastic agent that is approved for use in refractory or relapsed cutaneous and peripheral T cell lymphomas. Romidepsin is associated with modest rate of minor serum enzyme elevations during therapy but has not been linked to cases of clinically apparent liver injury, although it has been reported to cause reactivation of hepatitis B.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[N+]12CCC3=CC=CC=C3[C@@H]1CC1=CC=CC=C1C2", "output": "The molecule is a quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. It is functionally related to an alpha-berbine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(Cl)[C@@H]1O)OC1=CC=CC=C1", "output": "The molecule is under investigation in clinical trial NCT02332707 (Efficacy and Safety of Grazoprevir (MK-5172) and Uprifosbuvir (MK-3682) With Elbasvir (MK-8742) or Ruzasvir (MK-8408) for Chronic Hepatitis C Genotype (GT)1 and GT2 Infection (MK-3682-011)).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O", "output": "The molecule is determined as the major form of vitamin E. Tocopherol, as a group, is composed of soluble phenolic compounds that consist of a chromanol ring and a 16-carbon phytyl chain. The classification of the tocopherol molecules is designated depending on the number and position of the methyl substituent in the chromanol ring. The different types of tocopherol can be presented trimethylated, dimethylated or methylated in the positions 5-, 7- and 8-. When the carbons at position 5- and 7- are not methylated, they can function as electrophilic centers that can trap reactive oxygen and nitrogen species. Tocopherols can be found in the diet as part of vegetable oil such as corn, soybean, sesame, and cottonseed. It is currently under the list of substances generally recognized as safe (GRAS) in the FDA for the use of human consumption.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)[O-]", "output": "The molecule is a straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a trans-parinaric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Xe]", "output": "The molecule appears as a colorless odorless gas. Noncombustible. Heavier than air. May asphyxiate by the displacement of air. Under prolonged exposure to fire or heat containers may rupture violently and rocket.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)C1CCCCNC1=O", "output": "The molecule is a member of the class of caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. It is functionally related to an epsilon-caprolactam.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H](CC1=CN(C)C=N1)C(=O)O", "output": "The molecule is an N-acetyl-L-amino acid that is N-acetyl-L-histidine in which the hydrogen attached to position 1 on the imidazole ring has been replaced by a methyl group. It has a role as a human blood serum metabolite. It is a L-histidine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-1-methyl-L-histidinate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC", "output": "The molecule is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl respectively. It has a role as a mouse metabolite. It is functionally related to a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C12", "output": "The molecule is a tetrahydroxyflavone that consists of isoorientin having a beta-glucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a polyphenol. It derives from an isoorientin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CNCP(=O)(O)O", "output": "The molecule is a phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicides worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). It has a role as an agrochemical, an EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor and a herbicide. It is a phosphonic acid and a glycine derivative. It is a conjugate acid of a glyphosate(2-) and a glyphosate(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O", "output": "The molecule is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has a role as a plant metabolite. It is a glycoside, an organic hydroxy compound and a dicarboxylic acid monoester. It is functionally related to a nonanedioic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(C1=CC(CC2=NNC(=O)C3=CC=CC=C23)=CC=C1F)N1CC(CNC2CC2)C1", "output": "The molecule is an orally bioavailable inhibitor of the nuclear enzymes poly(ADP-ribose) polymerase (PARP) 1 and 2, with potential antineoplastic activity. Upon administration, venadaparib selectively binds to PARP-1 and -2 and prevents PARP-1 and -2 mediated DNA repair of single-strand DNA (ssDNA) breaks via the base-excision repair pathway. This promotes the conversion of ssDNA breaks to double-stranded DNA breaks, promotes genomic instability and eventually leads to apoptosis. PARP catalyzes post-translational ADP-ribosylation of nuclear proteins that signal and recruit other proteins to repair damaged DNA and is activated by ssDNA breaks.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1F", "output": "The molecule is an organofluorine compound that is uridine bearing a fluoro substituent at position 5 on the uracil ring. It has a role as a mutagen. It is an organofluorine compound and a member of uridines.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@]12C(=O)O[C@]3(CC[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@H]4C[C@]1(C[C@@]4(C)O)[C@@H](C(=O)O)[C@@H]32", "output": "The molecule is a beta-D-glucoside. It is functionally related to a gibberellin A2.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)NC1=NC2=CC=C(SC3=CC=C(NC(=O)[C@H](C)N)C=C3)C=C2N1", "output": "The molecule is a small molecular vascular disrupting agent (VDA), with potential antimitotic and antineoplastic activities. Denibulin selectively targets and reversibly binds to the colchicine-binding site on tubulin and inhibits microtubule assembly. This results in the disruption of the cytoskeleton of tumor endothelial cells, ultimately leading to cell cycle arrest, blockage of cell division and apoptosis. This causes inadequate blood flow to the tumor and eventually leads to a decrease in tumor cell proliferation.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC", "output": "The molecule is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a dilinoleoylglycerol. It is functionally related to a linoleic acid. It is an enantiomer of a 2,3-dilinoleoyl-sn-glycerol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=CC=CO1", "output": "The molecule is the simplest member of the class of 2-pyranones that is 2H-pyran with an oxo substituent at position 2.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=C(C)C(C(=O)O)=C(O)C(C)=C1O", "output": "The molecule is a member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5. It has a role as an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is functionally related to an o-orsellinic acid. It is a conjugate acid of a 3,5-dimethylorsellinate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC/C=C\\CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a sphingomyelin 36:3 in which the fatty acyl and sphingoid portions are specified as oleoyl and (4E,14Z)-sphingadienine respectively. It derives from an oleic acid and a sphinga-4E,14Z-dienine.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)[C@H]1CC[C@@H](C)[C@]12CC=C(C)CC2", "output": "The molecule is a spiro compound that is 1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]decane that has been dehydrogenated to introduce a double bond at position 8-9 (the 1R,4R,5S isomer). It is a sesquiterpene and a spiro compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC#CC=C1", "output": "The molecule is a benzyne. It derives from a hydride of a 1,2-didehydrobenzene.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN", "output": "The molecule is a lysophosphatidylethanolamine 20:3 in which the acyl group is specified as (5Z,8Z,11Z)-icosatrienoyl and is located at position 2. It has a role as a mouse metabolite. It is a lysophosphatidylethanolamine 20:3 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](OP(=O)(O)OCCN)[C@H](O)[C@@H]([C@@H](O)CO)O4)[C@H](O)[C@@H]([C@@H](O)CO)O3)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)(O)OP(=O)(O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO[C@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]9O)[C@H]8NC(C)=O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@@H](O)CO)O2)[C@H]1OP(=O)(O)O", "output": "The molecule is the lipopolysaccharide complexes that are part of the outer membrane of the cell wall of Gram-negative bacteria such as E. coli, Salmonella, Shigella, Pseudomonas, Neisseria, Haemophilus, and other leading pathogens. Upon bacterial infections, the lipid component (Lipid A) of endotoxin contributes to its toxicity, while the polysaccharide components contribute to immunogenicity.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1CN([C@@H](C)CO)C(=O)C2=CC(NC(=O)CCN3CCOCC3)=CC=C2O[C@@H]1CN(C)CC1=CC=C(C(F)(F)F)C=C1", "output": "The molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to a beta-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN(CCCl)CC1=CSC2=CC=C(Br)C=C12", "output": "The molecule is a nucleotoxic with potential antineoplastic activity. The mechanism of action through which mitotenamine exerts its effect has yet to be fully elucidated.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Mn]", "output": "The molecule is a naturally occurring metal that is found in many types of rocks. Pure manganese is silver-colored, but does not occur naturally. It combines with other substances such as oxygen, sulfur, or chlorine. Manganese can also be combined with carbon to make organic manganese compounds. Common organic manganese compounds include pesticides, such as maneb or mancozeb, and methylcyclopentadienyl manganese tricarbonyl (MMT), a fuel additive in some gasolines. Manganese is an essential trace element and is necessary for good health. Manganese can be found in several food items, including grains and cereals, and is found in high amounts in other foods, such as tea.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C12", "output": "The molecule is a tetrahydroxyflavone that consists of isoorientin having a beta-glucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a polyphenol. It is functionally related to an isoorientin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=C(C)C2=C(CCC(C)(C)O2)C(C)=C1O", "output": "The molecule is an orally available, vitamin E derivative and androgen receptor (AR) antagonist with potential anti-oxidant, chemopreventative and antineoplastic activity. APC-100 binds to ARs in target tissues thereby inhibiting androgen-induced receptor activation and facilitating the formation of inactive complexes that cannot be translocated to the nucleus. By inhibiting the formation of the complex between androgen activated AR- and the AP1 transcription factor JunD, the expression of androgen-responsive genes are blocked. One of such gene is spermidine/spermine N1-acetyl transferase gene (SSAT) that is responsible for the breakdown of polyamines, which are produced in high levels by prostatic epithelial cells, into reactive oxygen species (ROS) that cause cellular damage. APC-100 may ultimately lead to an inhibition of growth in both AR-dependent and AR-independent prostate tumor cells.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H]1OP(=O)(O)O", "output": "The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. It is functionally related to a myo-inositol.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC(=O)NC(C2=CC=NC(=O)N2)C1N", "output": "The molecule is a member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a ring assembly and an aminopyrimidine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCC[C@@](C)(CO)NC1=NC(N)=NC2=CC(F)=CN=C12", "output": "The molecule is under investigation in clinical trial NCT03491553 (Safety, Tolerability and Antiviral Activity of Selgantolimod in Virally-suppressed Adults With Chronic Hepatitis B).", "task": "molecule_captioning", "split": "dev"}
{"input": "OCC(O)CO[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "output": "The molecule is a glycosylglycerol derivative that is 2-O-alpha-D-glucopyranosyl-beta-D-galactofuranose in which the anomeric hydroxy group has been converted into its 2,3-dihydroxypropyl glycoside. It is a glycoside, a disaccharide derivative and a glycosylglycerol derivative.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CC(=O)/C=C(/C)CCC[C@@]1(C)OC2=C(C(=O)OC3=CC(O)=CC=C23)[C@H]1C", "output": "The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3C3=CCOC3=O)[C@@]21C", "output": "The molecule is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, an acetoxy group at position 7 and a 2-oxo-2,5-dihydrofuran-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butenolide.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1NC2=C(C(=O)NC(N)=N2)N(C)[C@H]1[C@@H](C)NC1=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)C=C1", "output": "The molecule is a tetrahydromethanopterin. It is a conjugate acid of a 5-methyl-5,6,7,8-tetrahydromethanopterin(3-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O", "output": "The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC", "output": "The molecule is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It is functionally related to a butan-1-ol.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)C1=CNC2=CC=CC=C12", "output": "The molecule is an omega-hydroxy fatty acid ascaroside that is bhos#18 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#18 and a (3R)-3,11-dihydroxyundecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P([O-])([O-])O[C@@H]1C[C@H](O)[C@@H](CO)O1", "output": "The molecule is dianion of 2-deoxy-alpha-D-ribose 1-phosphate. It is a conjugate base of a 2-deoxy-alpha-D-ribose 1-phosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "output": "The molecule is dianion of ADP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-D-glycero-beta-D-manno-heptose.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=C(O)C(=O)C(Cl)=C1", "output": "The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a chloro group and hydroxy group at positions 2 and 6, respectively. It is an organochlorine compound and a member of monohydroxy-1,4-benzoquinones. It is a conjugate acid of a 2-chloro-6-hydroxy-1,4-benzoquinone(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C1=C\\CC/C(C)=C/CC/C(C)=C/[C@@H]2[C@@H](CC/C(C)=C/CC/C(C)=C/CC1)C2(C)C", "output": "The molecule is a triterpene produced by Macrophomina phaseolina macrophomene synthase. It has a role as a fungal metabolite. It is a triterpene, a carbobicyclic compound and a polycyclic olefin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC", "output": "The molecule is a manufactured chemical that is commonly added to plastics to make them flexible. DEHP is a colorless liquid with almost no odor. DEHP is present in plastic products such as wall coverings, tablecloths, floor tiles, furniture upholstery, shower curtains, garden hoses, swimming pool liners, rainwear, baby pants, dolls, some toys, shoes, automobile upholstery and tops, packaging film and sheets, sheathing for wire and cable, medical tubing, and blood storage bags.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O", "output": "The molecule is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)N[C@@H](CCC(=O)O)C(=O)O", "output": "The molecule is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a marine metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCC1=CC(O)=C(C/C=C(\\C)CCC=C(C)C)C([O-])=C1C(=O)O", "output": "The molecule is a dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabigerolic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-])OO", "output": "The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC1=C([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC2=CC=CC=C12)C(=O)O", "output": "The molecule is a C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. It is a L-tryptophan derivative and a C-glycosyl compound. It is functionally related to an alpha-D-mannose. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN(C)S(=O)(=O)C1=CC=C2NC(=O)C(=CC3=CC4=C(CCCC4)N3)C2=C1", "output": "The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an Aurora kinase inhibitor and an antineoplastic agent. It is a member of oxindoles and a sulfonamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[N-]C(=CC1=N2)C(C)=C5C=C)[C@](C)(O)[C@@]4(O)CCC(=O)O)[N-]3;[Fe]", "output": "The molecule is a metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6. It has a role as a cofactor. It is a dicarboxylic acid, a ferroheme, a metallochlorin, a tertiary alcohol and a diol. It derives from a ferroheme b. It is a conjugate acid of a heme d cis-diol(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)CC(=O)CC(=O)O", "output": "The molecule is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a triacetate(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "ClC1=CC=C([C@H](CN2C=CN=C2)OCC2=CC=C(SC3=CC=CC=C3)C=C2)C(Cl)=C1;[H+]", "output": "The molecule is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of a (R)-fenticonazole. It is an enantiomer of a (S)-fenticonazole(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[N+]([O-])[N+](=O)[O-]", "output": "The molecule appears as red-brown liquid with a sharp, unpleasant chemical odor. Low-boiling (boiling point 21.15 °C) and held as a liquid by compression. Density 1.448 g / cm3. Consists of an equilibrium mixture of brown NO2 (nitrogen dioxide) and colorless N2O4 (dinitrogen tetroxide). Evolves poisonous brown vapors. Cylinders and ton containers may not be equipped with a safety relief device. Prolonged exposure of the containers to fire or heat may result in their violent rupturing and rocketing.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "output": "The molecule is the beta-anomer of ADP-D-glycero-D-manno-heptose. It is a conjugate acid of an ADP-D-glycero-beta-D-manno-heptose(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC(=O)N([O-])C(C2CCCCC2)=C1;[NH3+]CCO", "output": "The molecule is the ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains a ciclopirox and an ethanolaminium(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O", "output": "The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-asparagine. It is functionally related to a L-threonine and a L-asparagine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C/CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C", "output": "The molecule is an O-octadecenoylcarnitine in which the acyl group is specified as (9E)-octadec-9-enoyl. It is functionally related to an elaidic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)C#CC1=C(OC)C=C(OC)C(OC)=C1C", "output": "The molecule is a methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC1=C([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC2=CC=CC=C12)C(=O)O", "output": "The molecule is a C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. It is a L-tryptophan derivative and a C-glycosyl compound. It derives from an alpha-D-mannose. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1=CC(Br)=C(O)C(Br)=C1", "output": "The molecule is a bromohydrocarbon. It is functionally related to a hydroquinone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OC[C@H]1O[C@@H](N2N=CC(=O)NC2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O", "output": "The molecule is the triacetate salt of azauridine, a synthetic triazine nucleoside derivative possessing antineoplastic and anti-psoriatic activity. After metabolism to 6-azauridine-5-prime monophosphate, 6-Azauridine inhibits de novo pyrimidine biosynthesis and its 5-prime triphosphate metabolite gets incorporated into RNA, thereby preventing RNA synthesis.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 1,2-diglyceride where arachidonoyl and oleoyl are the two acyl groups. It derives from an arachidonic acid and an oleic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[N+]([O-])C1=CC=C(CCl)C=C1", "output": "The molecule is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has a role as a mutagen. It is a C-nitro compound and a member of benzyl chlorides.", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C1=C2/[N-][C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]2[C@@H](O)[C@@H](N3C=NC4=CC(C)=C(C)C=C43)O[C@@H]2CO)[C@]2(C)N=C(/C(C)=C3\\N=C(/C=C4\\N=C1[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]3(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O;[Co]", "output": "The molecule is a cobalamin in which the central cobalt atom has an oxidation state of +2. It has a role as a human metabolite and a cofactor.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=CC=C1C(=O)OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O", "output": "The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-methoxybenzoyl-AMP; major microspecies at pH 7.3. It is functionally related to an O-methylsalicylate and an adenosine 5'-monophosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(O)C(C2CCCN2C)=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O", "output": "The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 6 and a 1-methylpyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a member of pyrrolidines and an alkaloid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)C1=CC=CC=C1)C2;[Cl-]", "output": "The molecule is the chloride salt of ipratropium. It is a quaternary ammonium salt and a chloride salt. It contains an ipratropium.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCC1=CC=C(O)C=C1", "output": "The molecule is a primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound and a member of tyramines. It is a conjugate base of a tyraminium.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)C2=CC=CC(O)=C2NC2=C(O)C=C(O)C=C21", "output": "The molecule is a dibenzodiazepine with a farnesyl sidechain synthesized by Micromonospora sp.. It has a potent activity against a broad spectrum of tumor cell lines. It has a role as a cathepsin L (EC 3.4.22.15) inhibitor, an antioxidant and an antineoplastic agent. It is a dibenzodiazepine, a secondary amine, a farnesane sesquiterpenoid, a triol and an olefinic compound. It contains a 2-trans,6-trans-farnesyl group.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(O)C(=O)C(C)=CC1=O", "output": "The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCC=O", "output": "The molecule is an organic molecular entity and a 1,2-diacyl-sn-glycerol 3-phosphate(2-). It is functionally related to a 5-oxopentanoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC", "output": "The molecule is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d38:1). It is functionally related to a 14-methylhexadecasphingosine and a henicosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=C(F)C(N2CCNC(C)C2)=CC2=C1C(=O)C(C(=O)O)=CN2C1CC1", "output": "The molecule is an oral broad-spectrum quinoline antibacterial agent used to treat bacterial infections. Due to the QTc-prolonging potential, as indicated by the changes in the QT interval on the electrocardiogram, and the risk for cardiovascular adverse events, grepafloxacin was withdrawn in the United States.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)[C@@H]1C[C@H](O)C(C)=C[C@H]1C1=C(O)C=C(CCCCC)C=C1O", "output": "The molecule is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-S hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP2C19 and CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, a member of resorcinols, an olefinic compound and a secondary alcohol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCC(=O)NCCO", "output": "The molecule is an N-(saturated fatty acyl)ethanolamine that is the ethanolamide of butanoic acid. It is functionally related to a butyric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCCCC(=O)O)OO", "output": "The molecule is a hydroperoxydocosapentaenoic acid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is functionally related to a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)CN=C(NN=C(/C=C/C2=CC=C(C(F)(F)F)C=C2)/C=C/C2=CC=C(C(F)(F)F)C=C2)NC1", "output": "The molecule appears as odorless yellow crystals. Insoluble in water. Used as an insecticide.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CC[C@H](O)C(C)C", "output": "The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 and 24 (both with S-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCC(=O)OC(C)C", "output": "The molecule is a moisturizer with polar characteristics used in cosmetics and topical medical preparations to ameliorate the skin absorption. Isopropyl myristate has been largely studied and impulsed as a skin penetration enhancer.  At the moment the primary usage for which isopropyl myristate is formally indicated is as the active ingredient in a non-prescription pediculicide rinse.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC(C)(C)C1=C(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)C2=CC=C(O)C(CC=C(C)C)=C2N1", "output": "The molecule is a notoamide that is 2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-en-1-yl)-1H-indol-6-ol which has been substituted at position 3 by a [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group. Isolated from a mussel-derived Aspergillus species. The precursor of notoamide E. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a member of hydroxyindoles.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)C=C1", "output": "The molecule is a nucleoside analogue resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of CNDAC. It is the prodrug of CNDAC and is currently in clinical development for the treatment of acute myeloid leukemia (AML). It has a role as an antimetabolite, an antineoplastic agent, a prodrug and a DNA synthesis inhibitor. It is a nucleoside analogue, a nitrile and a secondary carboxamide. It is functionally related to a hexadecanoic acid and a CNDAC.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O", "output": "The molecule is a cyclitol phosphate that is validone carrying a single monophosphate substituent at position 7. It is a cyclitol phosphate, a triol and a hydroxycyclohexanone. It derives from a validone. It is a conjugate acid of a validone 7-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O", "output": "The molecule is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[N+](C)(C)CCOS(=O)(=O)O", "output": "The molecule is a quaternary ammonium ion and a member of choline sulfates. It is a conjugate acid of a choline sulfate.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O", "output": "The molecule is a tripeptide composed of L-aspartic acid, glycine, and L-proline units joined in sequence. It is functionally related to a L-aspartic acid, a glycine and a L-proline.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O", "output": "The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#34 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#34 and a (3R)-3,19-dihydroxynonadecanoic acid. It is a conjugate acid of a bhos#34(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C1=CC2=C(C=C1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3C1=CC=C3OCOC3=C1)OCO2", "output": "The molecule is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. It has a role as an antineoplastic agent, a neuroprotective agent and a plant metabolite. It is a lignan, a member of benzodioxoles and a furofuran.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H](CO)O[C@H]1O", "output": "The molecule is an amino disaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined by a (1->3) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It is functionally related to a N-acetyl-beta-D-glucosamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)C)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(=O)O", "output": "The molecule is an injectable peptide mimetic of hepcidin (hepcidin antimicrobial peptide; HAMP; putative liver tumor regressor; PLTR; liver-expressed antimicrobial peptide 1; LEAP-1) with potential use in the treatment of iron deficiency anemia and iron overload secondary to hematologic disorders. Upon administration, rusfertide mimics endogenous hepcidin, a  protein primarily produced in hepatocytes, and increases hepcidin levels. As hepcidin plays a key role in the homeostasis of systemic iron, rusfertide may serve to normalize iron levels. Low levels of endogenous hepcidin are associated with iron overload secondary to excessive absorption of iron as seen in beta thalassemia and paradoxically with iron deficiency anemia.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC1=CC=C(O)C(Cl)=C1)C(=O)O", "output": "The molecule is a specific biomarker of hypochlorous acid (HClO), the oxidation product of myeloperoxidase (MPO). Under oxidative stress, 3-chlorotyrosine is produced in proteins with tyrosine residues by the strong oxidant HClO. HClO which is formed at sites of inflammation is also the anti-bacterial molecule produced by neutrophils through MPO-catalyzed oxidation. MPO is a heme-containing enzyme secreted by activated neutrophils and monocytes; it is the only enzyme that produces HClO. Therefore, 3-chlorotyrosine can potentially be used to help determine the extent of neutrophilic inflammation.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C[C@H]2COC(O)[C@@H]2CC2=CC=C3OCOC3=C2)C=C1OC", "output": "The molecule is a lignan that consists of tetrahydrofuran-2-ol substituted by a 1,3-benzodioxol-5-ylmethyl group at positions 3 and a 3,4-dimethoxybenzyl group at position 4 (the 3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibits histamine release inhibitory activity. It has a role as a histamine antagonist and a plant metabolite. It is a member of benzodioxoles, a cyclic acetal, a lactol, a lignan and a secondary alcohol.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Na+];[O-][I+3]([O-])([O-])[O-]", "output": "The molecule is an inorganic sodium salt having periodate as the counterion. It has a role as an oxidising agent. It contains a periodate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "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 2-hydroxy-3-methylundecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylundecanoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(CO)C(=O)[O-]", "output": "The molecule is a hydroxy monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxyisobutyric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", "output": "The molecule is a 1-O-acetylmaltose in which the anomeric centre at the reducing end has alpha-configuration. It is functionally related to an alpha-maltose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "output": "The molecule is a methyl-branched fatty acid that is octacosanoic acid (montanic acid) substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It is functionally related to an octacosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC[C@H](O)CO)C1=CC=NC=C1NC1=CC=C(I)C=C1F", "output": "The molecule is an orally bioavailable small-molecule inhibitor of MEK1 and MEK2 (MEK1/2) with potential antineoplastic activity. Pimasertib selectively binds to and inhibits the activity of MEK1/2, preventing the activation of MEK1/2-dependent effector proteins and transcription factors, which may result in the inhibition of growth factor-mediated cell signaling and tumor cell proliferation. MEK1/2 (MAP2K1/K2) are dual-specificity threonine/tyrosine kinases that play key roles in the activation of the RAS/RAF/MEK/ERK pathway and are often upregulated in a variety of tumor cell types.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C(CN(C)C)C2(O)CCCCC2)C=C1", "output": "The molecule is an antidepressant and a serotonin and norepinephrine reuptake inhibitor (SNRI). Its active metabolite, [desvenlafaxine], works by blocking the reuptake of serotonin and norepinephrine, which are key neurotransmitters in mood regulation. Venlafaxine is officially approved to treat major depressive disorder (MDD), generalized anxiety disorder (GAD), social anxiety disorder, and panic disorder in adults. The immediate formulation of the drug, marketed as Effexor, was first approved by the FDA in 1993 and the extended-release formulation, Effexor XR, was later introduced in 1997.  Venlafaxine has been used as a first-line treatment for MDD, GAD, social anxiety disorder, and panic disorder in Canada for many years. It was also considered a second-line treatment for obsessive-compulsive disorder (OCD). Venlafaxine was also investigated in off-label uses for the prophylaxis of migraine headaches, for reduction of vasomotor symptoms associated with menopause, and for the management of neuropathic pain (although there is only minimal evidence of efficacy for this condition).", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCC[C@H]1C1=CNC(=O)C=C1", "output": "The molecule is a 6-hydroxynicotine. It derives from a (S)-nicotine. It is a conjugate base of a (S)-6-hydroxynicotinium(1+). It is an enantiomer of a (R)-6-hydroxynicotine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCCC[C@@H]1CCSS1", "output": "The molecule is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It is functionally related to an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1", "output": "The molecule is a first generation antihistamine. However, it rapidly permeates the brain and so often causes drowsiness as a side effect. It has been found in over-the-counter combination products for colds and menstrual symptoms, but is considered to be an unapproved prescription medication used for cough, cold, or allergic conditions.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C=C(C(=O)NC2=CC=CC=C2C2=CC(F)=C(F)C(F)=C2)C(C(F)F)=N1", "output": "The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4',5'-trifluorobiphenyl-2-amine. Used to control a number of cereal fungal pathogens including those belonging to the Ascomycetes, Basidiomycetes and Zygomycetes families. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, a member of biphenyls, a member of pyrazoles, a trifluorobenzene and an anilide fungicide.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1F)N1CC(O)([C@@H]2CCCC[NH2+]2)C1", "output": "The molecule is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cobimetinib.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12", "output": "The molecule is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an anti-HIV agent, an antimalarial, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O", "output": "The molecule is a 2-deoxy-2-fluorohexopyranose. It is functionally related to a D-galactopyranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(CC1=CC(O)=C(O)C=C1O)C(=O)O", "output": "The molecule is a non-proteinogenic alpha-amino acid. It is functionally related to a dopa.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "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-), a 3-hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC", "output": "The molecule is a phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. It is a phosphatidylglycerol and a dodecanoate ester. It derives from a dodecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C[C@H](CN)CC(=O)O", "output": "The molecule is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It derives from a gamma-aminobutyric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylnonanoyl-CoA; major species at pH 7.3. It derives from a 3-methylnonanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylnonanoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC(Cl)=CC=C1O", "output": "The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections. It has a role as a piscicide, a molluscicide, an antiparasitic agent, an anticoronaviral agent, an anthelminthic drug, an apoptosis inducer and a STAT3 inhibitor. It is a member of monochlorobenzenes, a member of salicylanilides, a C-nitro compound, a secondary carboxamide and a member of benzamides. It is functionally related to a 5-chlorosalicylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O", "output": "The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCC2CCC2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC", "output": "The molecule is a glycophytoceramide having a 4-O-(cyclobutylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4\"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It is functionally related to an alpha-D-galactose.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCSSCCN", "output": "The molecule is an organic disulfide obtgained by oxidative dimerisation of cysteamine. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is an organic disulfide and a primary amino compound. It derives from a cysteamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 1,3-diglyceride with both acyl groups specified as oleoyl. It is a 1,3-diglyceride, a dioleoylglycerol and a diacylglycerol (18:1/0:0/18:1). It is functionally related to an oleic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O", "output": "The molecule is a dipeptide formed from L-alanyl and L-histidine residues. It has a role as a metabolite. It is a tautomer of an Ala-His zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C2=CC=CC=C2C(=O)C2=C(O)C=CC(O)=C12", "output": "The molecule is a dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups It has a role as a dye.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C", "output": "The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3alpha-hydroxy bile acid; major species at pH 7.3.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1", "output": "The molecule is an ethylenediamine derivative that is ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group. It has a role as a H1-receptor antagonist. It is an ethylenediamine derivative and an aromatic ether.", "task": "molecule_captioning", "split": "dev"}
{"input": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@@]21C", "output": "The molecule is a fine white to creamy white powder. A synthetic steroid. Used in combination with progestogen as an oral contraceptive.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1C[C@@H](OC(=O)C(OC(=O)C2=CC=CN=C2)C2=CC=CC=C2)CC(C)(C)C1", "output": "The molecule is a carboxylic ester. It is functionally related to a benzyl alcohol.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)[C@@H]1CCN1", "output": "The molecule is the (S)-enantiomer of azetidine-2-carboxylic acid. It is an enantiomer of a (R)-azetidine-2-carboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)[O-]", "output": "The molecule is a steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) 17-sulfate arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C1=CC2=C(C=C1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2", "output": "The molecule is an abietane diterpenoid that is abieta-8,11,13-trien-20-al substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, an aldehyde, a member of phenols and a tricyclic diterpenoid.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1=CC=C(Cl)C=C1Cl", "output": "The molecule is a chlorinated organic chemical due to environmental exposure, that can be detected in breast milk. The free species of phenols and chlorinated organic appear to be most prevalent in milk (A11269).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C", "output": "The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds. It is functionally related to a 15-methylhexadecaphytosphingosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCC1=CC=C(O)C=C1", "output": "The molecule is a naturally occurring monoamine compound and trace amine derived from the amino acid tyrosine. Tyramine acts by inducing the release of catecholamine. An important characteristic of this product is its impediment to cross the blood-brain barrier which restrains its side effects to only nonpsychoactive peripheral sympathomimetic effects. There have been reports of hypertensive crisis in patients ingesting tyramine-rich diet in conjunction with monoamine oxidase inhibitors (MAOIs).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O", "output": "The molecule is a trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC(=O)OC1=CC=C(C)C(C)=C1", "output": "The molecule is a synthetic carbamate ester compound, derived from a methylcarbamic acid and a 3,4-xylenol, and a acetylcholinesterase inhibitor that is used as a pesticide. It is characterized as a white solid, and exposure occurs by inhalation, ingestion, or contact.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=NC=C(COP(=O)([O-])[O-])C(C=O)=C1O", "output": "The molecule is the dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a pyridoxal 5'-phosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1", "output": "The molecule is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a cytosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]3COS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C(=O)O)=C[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H]1O", "output": "The molecule is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H](C)C(=O)C1=C(O)C=C(O)C=C1O", "output": "The molecule is a butanone that is the 2-methylbutanoyl derivative of phloroglucinol. It has a role as a metabolite. It is a benzenetriol and a butanone. It derives from a phloroglucinol.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)OCC(COC(N)=O)C1=CC=CC=C1", "output": "The molecule is a propanediol compound with anticonvulsant and antiepileptic properties. Although the exact mechanism of action is unknown, Felbamate may be an antagonist at the strychnine-insensitive glycine-recognition site of the N-methyl-D-aspartate (NMDA) receptor-ionophore complex, thereby blocking the effects of the excitatory amino acids, suppressing neuronal firing, and preventing seizure activity. Felbamate also has weak inhibitory effects on gamma-aminobutyric acid (GABA) receptor binding sites which may contribute to its inhibitory effect on neuronal excitatory.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCSP(=O)(OCC)SCCC", "output": "The molecule is one of a family of organophosphorus pesticides. It is combustible though it may require some effort to ignite. It is very toxic by skin absorption and inhalation. It may or may not be water soluble.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=CC=C2C(O)=CC(S(=O)(=O)O)=CC2=C1", "output": "The molecule is an aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has a role as a metabolite. It is an aminonaphthalenesulfonic acid and a member of naphthols.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[Ce]=O", "output": "The molecule is a metal oxide with formula CeO2. It is used for polishing glass, in coatings for infra-red filters to prevent reflection, and as an oxidant and catalyst in organic synthesis. It is a cerium molecular entity and a metal oxide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(=O)[O-]", "output": "The molecule is conjugate base of (2S)-2-hydroxyphytanic acid. It is a (2S)-2-hydroxy monocarboxylic acid anion, an isoprenoid and a long-chain fatty acid anion. It is functionally related to a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a (2S)-2-hydroxyphytanic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCC=CCCCCCCCC(=O)NC(C)CO", "output": "The molecule is a fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. It is functionally related to an octadec-9-enoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1CSC(C(=O)O)N1", "output": "The molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O", "output": "The molecule is an amino hexasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear pentasaccharide. It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino hexasaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C1=CC=C2OC3=NC(N)=C(C(=O)O)C=C3C(=O)C2=C1", "output": "The molecule is an antiallergic drug, clinically effective for atopic diseases, especially allergic asthma and rhinitis. Amlexanox as a topical paste is a well tolerated treatment of recurrent aphthous ulcers. Recurrent aphthous ulcer (RAU) is the most prevalent oral mucosal disease in humans, estimated to affect between 5% and 50% of the general population.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(CCl)C1CC2=C(C=C(O)C3=C2N(C)C2=CC=CC=C2C3=O)O1", "output": "The molecule is a member of acridines. It is functionally related to an acridone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C[C@H]1O[C@@H]1/C=C/[C@H](O)C/C=C\\CCCC(=O)[O-]", "output": "The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=C(NC(=O)C2(C3=CC=C4OC(F)(F)OC4=C3)CC2)N=C1C1=CC=CC(C(=O)O)=C1", "output": "The molecule is a drug used in combination with [DB08820] as the fixed dose combination product Orkambi for the management of Cystic Fibrosis (CF) in patients aged 6 years and older. Cystic Fibrosis is an autosomal recessive disorder caused by one of several different mutations in the gene for the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) protein, a transmembrane ion channel involved in the transport of chloride and sodium ions across cell membranes of the lungs, pancreas, and other organs. Mutations in the CFTR gene result in altered production, misfolding, or function of the CFTR protein and consequently abnormal fluid and ion transport across cell membranes. As a result, CF patients produce thick, sticky mucus that clogs the ducts of organs where it is produced making patients more susceptible to infections, lung damage, pancreatic insufficiency, and malnutrition. Lumacaftor improves CF symptoms and underlying disease pathology by aiding the conformational stability of F508del-mutated CFTR proteins, preventing misfolding and resulting in increased processing and trafficking of mature protein to the cell surface.   Results from clinical trials indicated that treatment with Orkambi (lumacaftor/ivacaftor) results in improved lung function, reduced chance of experiencing a pulmonary exacerbation, increased weight gain, and improvements in CF symptoms. This data has been heavily scrutinized, however, with clinical trials showing only modest improvements despite a hefty yearly cost of $259,000 for Orkambi. Improvements in lung function (ppFEV1) were found to be statistically significant, but minimal, with only a 2.6-3.0% change from baseline with more than 70% of patients failing to achieve an absolute improvement of at least 5%.  A wide variety of CFTR mutations correlate to the Cystic Fibrosis phenotype and are associated with differing levels of disease severity. The most common mutation, affecting approximately 70% of patients with CF worldwide, is known as F508del-CFTR, or delta-F508 (ΔF508), in which a deletion in the amino acid phenylalanine at position 508 results in impaired production of the CFTR protein, thereby causing a significant reduction in the amount of ion transporter present on cell membranes. When used in combination with [DB08820] as the fixed dose combination product Orkambi, lumacaftor is specific for the management of CF in patients with delta-F508 mutations as it acts as a protein-folding chaperone, aiding the conformational stability of the mutated CFTR protein. Consequently, lumacaftor increases successful production of CFTR ion channels and the total number of receptors available for use at the cell membrane for fluid and ion transport. The next most common mutation, G551D, affecting 4-5% of CF patients worldwide, is characterized as a missense mutation, whereby there is sufficient amount of protein at the cell surface, but opening and closing mechanisms of the channel are altered. Treatment of patients with G551D and other rarer missense mutations is usually managed with [DB08820] (Kalydeco), as it aids with altered gating mechanisms by potentiating channel opening probability of CFTR protein.  Prior to the development of lumacaftor and [DB08820] (Kalydeco), management of CF primarily involved therapies for the control of infections, nutritional support, clearance of mucus, and management of symptoms rather than improvements in the underlying disease process. Approved for use by the Food and Drug Administration in July 2015 and by Health Canada in January 2016, Orkambi was the first combination product approved for the management of Cystic Fibrosis with delta-F508 mutations.  Ivacaftor is manufactured and distributed by Vertex Pharmaceuticals.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O", "output": "The molecule is a purine ribonucleoside 5'-triphosphate. It has a role as an antimetabolite, an antifungal agent, an antineoplastic agent and an antiviral agent. It is functionally related to a cordycepin.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CC1=CC=C(O)C(O)=C1)[C@@H](C)CC1=CC=C(O)C(O)=C1", "output": "The molecule is a naturally occurring antioxidant dicatechol originally derived from the creosote bush Larrea divaricatta with antipromoter, anti-inflammatory, and antineoplastic activities. Masoprocol directly inhibits activation of two receptor tyrosine kinases (RTKs), the insulin-like growth factor receptor (IGF-1R) and the c-erbB2/HER2/neu receptor, resulting in decreased proliferation of susceptible tumor cell populations. This agent may induce apoptosis in susceptible tumor cell populations as a result of disruption of the actin cytoskeleton in association with the activation of stress activated protein kinases (SAPKs). In addition, masoprocol inhibits arachidonic acid 5-lipoxygenase (5LOX), resulting in diminished synthesis of inflammatory mediators such as prostaglandins and leukotrienes. It may prevent leukocyte infiltration into tissues and the release of reactive oxygen species.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1CCC([C@H](O)C[C@H]2C3=C(F)C=CC=C3C3=CN=CN32)CC1", "output": "The molecule is under investigation in clinical trial NCT02048709 (Indoleamine 2,3-Dioxygenase (IDO) Inhibitor in Advanced Solid Tumors).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC(C)(O)C/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC", "output": "The molecule is a beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group. It is a tertiary alcohol, a secondary alcohol, a beta-hydroxy ketone, a cyclic ketone and a methyl ester.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is an acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylacetoacetyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(O)=CC=C3[C@H]1CC2", "output": "The molecule is a 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone. It has a role as an estrogen. It is a 3-hydroxy steroid and a member of phenols. It derives from a hydride of an estrane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC", "output": "The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2,3-OH-24:0).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC(C)=O", "output": "The molecule is a methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite and a flavouring agent. It derives from a hydride of a tridecane.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O", "output": "The molecule is a phosphate monoester dianion obtained by deprotonation of the phosphate OH groups of mannose-1D-myo-inositol 1-phosphate; major species at pH 7.3. It is a conjugate base of a mannose-1D-myo-inositol 1-phosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)C(C)C)[C@]21CO1", "output": "The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=CC(N2CCN(C3=NC4=C(F)C=CC=C4[C@H](CC(=O)O)N3C3=CC(C(F)(F)F)=CC=C3OC)CC2)=C1", "output": "The molecule is an antiviral agent which targets the DNA terminal transferase complex of the cytomegalovirus (CMV) and which is used to prevent CMV reactivation in immunocompromised patients. Letermovir has been associated with mild-to-moderate serum aminotransferase elevations during therapy but has not been linked to cases of clinically apparent acute liver injury.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C(=O)[C@@H](CO)OC(O)[C@@H]1O", "output": "The molecule is the 3,4-didehydro derivative of D-glucose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C", "output": "The molecule is an orally available prodrug of PSI-6130 which is a selective cytidine nucleoside analogue and non-cytotoxic hepatitis C virus (HCV) polymerase inhibitor. After intracellular uptake, mericitabine is phosphorylated into two active triphosphate metabolites, which disable HCV RNA-dependent RNA polymerase (non-structural protein 5B; NS5B) upon binding. This results in the blockage of viral HCV RNA production and thus viral replication. This agent has a high barrier to resistance, however, a substitution mutation (S282T) on HCV NS5B impairs mericitabine's activity significantly.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCCCCCCCCCCCC/C=C/C(=O)[O-])O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O", "output": "The molecule is conjugate base of ascr#31 It is a conjugate base of an ascr#31.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC1=C(O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O", "output": "The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It derives from an isoflavone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN1/C(=C\\C=C\\C=C\\C2=[N+](CCCCS(=O)(=O)[O-])C3=CC=C(C(=O)O)C=C3C2(C)C)C(C)(C)C2=C1C=CC1=C(S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C=C21;[K+];[K+]", "output": "The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-2(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@@H]1O", "output": "The molecule is an acyl-CoA oxoanion that is the tetraanion formed from acetyl-2'-(5\"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3", "output": "The molecule is a ent-kaurane diterpenoid that is ent-kaurane-19-oic acid substituted by hydroxy groups at positions 16 and 17 (the 16beta stereoisomer). It is isolated from Helianthus sp. and Annona squamosa and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an ent-kaurane diterpenoid, a hydroxy monocarboxylic acid, a diol, a tertiary alcohol, a primary alcohol and a bridged compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O", "output": "The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#36-CoA; major species at pH 7.3. It is a conjugate base of an oscr#36-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "ClC1=CC=C([C@@H](CN2C=CN=C2)OCC2=C(Cl)C=CC=C2Cl)C(Cl)=C1;[H+]", "output": "The molecule is an organic cation obtained by protonation of the imidazole group of (S)-isoconazole. It is a conjugate acid of a (S)-isoconazole. It is an enantiomer of a (R)-isoconazole(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl", "output": "The molecule is a dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C2=CC(O)=CC(O)=C2C(=O)C2=C1C=C1C=C(O)C=C(O)C1=C2O", "output": "The molecule is a member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a fungal metabolite and an intercalator.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])C1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is the ionic polymer obtained by global deprotonation of the carboxy groups of alginic acid; major species at pH 7.3. It is a carbohydrate acid anion and an ionic polymer. It is a conjugate base of an alginic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[As]([O-])[O-]", "output": "The molecule is an arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid. It derives from an arsonite(2-). It is a conjugate base of a methylarsonous acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC", "output": "The molecule is a phosphatidylcholine O-34:1 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl. It has a role as a mouse metabolite. It is functionally related to a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(O)=CC(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)=C1O", "output": "The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1", "output": "The molecule is a pyrimidine nucleoside comprised of a cytosine bound to ribose via a beta-N1-glycosidic bond. Cytidine is a precursor for uridine. Both cytidine and uridine are utilized in RNA synthesis.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O", "output": "The molecule is a tripeptide composed of two L-alanyl and an L-aspartic acid residue joined in sequence. It has a role as a metabolite. It is functionally related to a L-alanine and a L-aspartic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C", "output": "The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It is functionally related to a 15-methylhexadecasphing-4-enine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCNCC4)C=N3)N=C2N1C1CCCC1", "output": "The molecule is a Kinase Inhibitor. The mechanism of action of it is as a Kinase Inhibitor, and Cytochrome P450 3A Inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC(=O)C1=C(F)C=CC=C1F)NC1=CC=C(Cl)C=C1", "output": "The molecule is a benzoylurea insecticide that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 4-chlorophenyl group, and a hydrogen attached to the other nitrogen is replaced bgy a 2,6-difluorobenzoyl group. It has a role as an insect sterilant. It is a benzoylurea insecticide and a member of monochlorobenzenes. It derives from a 1,3-difluorobenzene.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CS2)CC1C", "output": "The molecule is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes, an anilide and a monocarboxylic acid amide.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(C[C@H](CSC1=CC=CC=C1)C(=O)O)C1=CC=C(C2=CC=C(Cl)C=C2)C=C1", "output": "The molecule is a biphenyl matrix metalloproteinase (MMP) inhibitor (MMPI) with potential antineoplastic activity. Tanomastat inhibits MMP-2, MMP-3, and MMP-9, inhibiting extracellular matrix degradation and potentially inhibiting angiogenesis, tumor growth and invasion, and metastasis. MMPs consist of at least 18 zinc-containing endo-proteinases that are capable of degrading collagen and proteoglycan.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]C(CC1=CNC2=CC=C(Br)C=C12)C(=O)[O-]", "output": "The molecule is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is a tautomer of a 5-bromotryptophan.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Xe]", "output": "The molecule is a contrast agent composed of hyperpolarized xenon Xe 129 gas (HP129Xe), with potential usage in diagnostic nuclear magnetic resonance (NMR)-based imaging (MRI). Upon inhalation, the hyperpolarized xenon 129 gas is distributed throughout the lungs. MRI, immediately following HP129Xe administration, allows for the visualization of lung structures based on the distribution pattern of the gas. This may aid in the diagnosis of certain lung abnormalities. Hyperpolarization of Xe 129 enhances NMR signals and thus improves imaging and assessment of lung function.", "task": "molecule_captioning", "split": "dev"}
{"input": "C#CC(C)OC1=CC(N2C(=O)C3=C(CCCC3)C2=O)=C(F)C=C1Cl", "output": "The molecule is a dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl group. It is a dicarboximide, a terminal acetylenic compound, an aromatic ether, a member of monofluorobenzenes, a member of monochlorobenzenes and a pyrroline.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCC(O)C(=O)O", "output": "The molecule is a long-chain fatty acid that is stearic (octadecanoic) acid substituted at position 2 by a hydroxy group. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxyoctadecanoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(O)=C2C(=O)C3=C(O)C=CC(OC)=C3OC2=C1", "output": "The molecule is a member of the class of xanthones that is the 5-O-methyl derivative of bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols. It is functionally related to a bellidifolin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=C(O)C=C(/C=C/C2=CC=C([O-])C(O)=C2)O1", "output": "The molecule is an organic anion that is the conjugate base of hispidin resulting from the deprotonation of the 4-hydroxy group; major species at pH 7.3. It is a conjugate base of a hispidin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[As](O)(O)C1=CC=C(N=NC2=CC=C([As](=O)(O)O)C=C2)C=C1", "output": "The molecule is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has a role as a hapten and an allergen. It is a monoazo compound and an organoarsonic acid. It is functionally related to an arsanilic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC2=C(C=C1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21", "output": "The molecule is under investigation in clinical trial NCT01515384 (A Trial of 18F-AV-133 Positron Emission Tomography (PET)).", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O", "output": "The molecule is a dipeptide composed of L-asparagine and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-aspartic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=CC5=C(C=NN5C5=CC=CC=C5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", "output": "The molecule is a steroid. It derives from a hydride of a pregnane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCOCCCOC(C)=O", "output": "The molecule is an acetate ester that is propyl acetate substituted by an ethoxy group at position 3. It is an acetate ester and an ether.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC[C@H](O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1[O-]", "output": "The molecule is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-averantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a fungal metabolite. It is a conjugate base of a (S)-averantin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]", "output": "The molecule is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O", "output": "The molecule is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of N(6)-methyl-AMP. It derives from an adenosine 5'-monophosphate(2-). It is a conjugate base of a N(6)-methyl-AMP.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O", "output": "The molecule is any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a prenylquinone and a member of 1,4-benzoquinones. It is functionally related to a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@H]23", "output": "The molecule is a colorless to off-white crystalline solid. Starts turning brown at approximately 329 °F; is blackish-brown at melting point.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]", "output": "The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3. It is functionally related to a D-psicose. It is a conjugate base of a D-psicose 6-phosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(O)CC23C=CC1CC2C1(C)CCC(=O)C(C)(C)C1CC3", "output": "The molecule is a diterpenoid. It derives from a hydride of an atisane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCCCC(=O)[O-]", "output": "The molecule is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(N2CCN[C@H](C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O)C2=O", "output": "The molecule is the (R)-enantiomer of gatifloxacin. It is an enantiomer of a (S)-gatifloxacin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=CNC1=CC=CC=C1", "output": "The molecule is a member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group. It is a member of formamides and an aromatic amide. It is functionally related to a formamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)O", "output": "The molecule is a prostaglandins E. It derives from a prostaglandin E2. It is a conjugate acid of a 15-dehydro-prostaglandin E2(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CCNC(=O)C[C@](O)(CC(=O)NC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]", "output": "The molecule is the stereoconfiguration is based on CHEBI:134612, pmid:20810662 It is functionally related to a staphyloferrin B(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO", "output": "The molecule is a ketoaldonic acid. It derives from a L-idonic acid and a L-gulonic acid. It is a conjugate acid of a 2-dehydro-L-idonate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@]12CC[C@@H](O)[C@@H](CCC(=O)[O-])[C@@H]1CCC2=O", "output": "The molecule is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion, a hydroxy monocarboxylic acid anion and a carbocyclic fatty acid anion. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochola-4,22-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,22-dien-24-oyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C(CCCC(=O)O)=NC2=CC(N(CCCl)CCCl)=CC=C21", "output": "The molecule is a bifunctional mechlorethamine derivative with alkylating and antimetabolite activities. Although the exact mechanism of action of bendamustine is unknown, this agent appears to alkylate and crosslink macromolecules, resulting in DNA, RNA and protein synthesis inhibition, and eventually the induction of apoptosis.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+][C@@H](C[C@@H](O)C=O)C(=O)[O-]", "output": "The molecule is the L-alpha-amino acid zwitterion formed from L-4-hydroxyglutamic semialdehyde by transfer of a proton from the carboxy to the amine group; it is the principal microspecies at pH 7.3. It is a tautomer of a L-4-hydroxyglutamic semialdehyde.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is a disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glycosylarabinose. It is functionally related to an alpha-L-arabinopyranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@@]21C", "output": "The molecule is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It is functionally related to a 17beta-estradiol and an estradiol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O", "output": "The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O", "output": "The molecule is the D-enantiomer of pinitol. It has a role as a geroprotector and a member of compatible osmolytes. It is functionally related to a 1D-chiro-inositol. It is an enantiomer of a L-pinitol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H]1C[C@@H]2CN(CCC3=C(NC4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1", "output": "The molecule is a vinca alkaloid compound and semi-synthetic vincristine derivative with antineoplastic activity. Vinepidine binds to and stabilizes tubulin, thereby preventing tubulin polymerization and depolymerization, which result in microtubule assembly and disassembly, respectively. Treated cells are unable to complete mitosis process and are arrested in the metaphase, thereby leading to an inhibition of cell growth.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1OP(=O)(O)O", "output": "The molecule is an adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It is functionally related to an adenosine 2',5'-bisphosphate and a 5'-adenylyl sulfate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCNC1=NC(Cl)=NC(N[C@@H](C)CC)=N1", "output": "The molecule is the (S)-enantiomer of N-(butan-2-yl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C(CCCC(=O)O)=NC2=CC(N(CCCl)CCCl)=CC=C21", "output": "The molecule is an Alkylating Drug. The mechanism of action of it is as an Alkylating Activity.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate sulfate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](N4C=CC(N)=NC4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](N4C=CC(N)=NC4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O", "output": "The molecule is a single-stranded DNA polynucleotide consisting of a repeating sequence of one thymidine residue and two deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1CC1=NC=CC2=CC(OC)=C(OC)C=C12", "output": "The molecule is a pyridoisoquinoline consisting of emetine having a fully aromatised isoquinoline. It is functionally related to an emetine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linoleoyl and oleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H](CCC1=CC=C(O)C=C1)NC[C@H](O)C1=CC=C(O)C=C1", "output": "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.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CC1=CN(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1", "output": "The molecule is a N-glycosyl compound, a ribose monophosphate, a member of imidazoles and a monocarboxylic acid. It is a conjugate acid of a [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O", "output": "The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has a role as an antibacterial agent, a platelet aggregation inhibitor and a metabolite. It is a polyphenol and a member of chalcones. It derives from a trans-chalcone.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC1=C(Cl)C=NC=C1Cl)C1=CC=C(OC(F)F)C(OCC2CC2)=C1", "output": "The molecule is an orally available, long-acting inhibitor of phosphodiesterase (PDE) type 4 (PDE4), with anti-inflammatory and potential antineoplastic activities. Upon administration, roflumilast and its active metabolite roflumilast N-oxide selectively and competitively bind to and inhibit PDE4, which leads to an increase of both intracellular levels of cyclic-3',5'-adenosine monophosphate (cAMP) and cAMP-mediated signaling. cAMP prevents phosphorylation of spleen tyrosine kinase (SYK) and abrogates activation of the PI3K/AKT/mTOR signaling pathway, which may result in the induction of apoptosis. PDE4, a member of the PDE superfamily that hydrolyses cAMP and 3',5'-cyclic guanosine monophosphate (cGMP) to their inactive 5' monophosphates, is upregulated in a variety of cancers and may contribute to chemoresistance; it also plays a key role in inflammation, especially in inflammatory airway diseases.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C(=O)/C=C(\\C=C\\O)C(=O)O", "output": "The molecule is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position. It is a conjugate acid of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC1=CC([C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O", "output": "The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a prenyl group at position 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has a role as a metabolite, an anti-inflammatory agent, an antibacterial agent and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It is functionally related to a (2S)-flavanone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C[C@H](CN)CC(=O)O", "output": "The molecule is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It is functionally related to a gamma-aminobutyric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC1=CC([C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O", "output": "The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a prenyl group at position 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has a role as a metabolite, an anti-inflammatory agent, an antibacterial agent and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@]12CC[C@@H](O)[C@@H](CCC(=O)[O-])[C@@H]1CCC2=O", "output": "The molecule is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O", "output": "The molecule is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. It is a penicillin and a penicillin allergen. It is functionally related to an ampicillin.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]", "output": "The molecule is an organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of a trypanothione.", "task": "molecule_captioning", "split": "dev"}
{"input": "ClP(Cl)Cl", "output": "The molecule appears as a colorless or slightly yellow fuming liquid with a pungent and irritating odor resembling that of hydrochloric acid. Causes severe burns to skin, eyes and mucous membranes. Very toxic by inhalation, ingestion and skin absorption. Reacts with water to evolve hydrochloric acid, an irritating and corrosive gas apparent as white fumes. Used during electrodeposition of metal on rubber and for making pesticides, surfactants, gasoline additives, plasticizers, dyestuffs, textile finishing agents, germicides, medicinal products, and other chemicals.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)COC2=CC=C(F)C=C2CN2C3=NC4=C(C=NN4C=C3OC[C@H]2C(F)F)C(=O)N1", "output": "The molecule is an orally available, compact macrocyclic structure-based inhibitor of the receptor tyrosine kinase (RTK) anaplastic lymphoma kinase (ALK), with potential antineoplastic activity. Upon oral administration, ALK inhibitor TPX-0131 binds within the ATP binding boundary and inhibits ALK wild-type tyrosine kinase, ALK fusion proteins and numerous ALK point mutations, including acquired resistance mutations, such as the solvent front mutation (SFM) G1202R and compound mutations L1196M/G1202R, L1198F/G1202R, L1196M/L1198F, and C1156Y/G1202R. Inhibition of ALK leads to the disruption of ALK-mediated signaling and the inhibition of cell growth in ALK-expressing tumor cells. ALK belongs to the insulin receptor superfamily and plays an important role in nervous system development. ALK is not expressed in healthy adult human tissue but ALK dysregulation and gene rearrangements are associated with a variety of tumor cell types. Compared to other ALK inhibitors, TPX-0131 is able to inhibit ALK resistance mutations associated with acquired resistance to other ALK inhibitors.", "task": "molecule_captioning", "split": "dev"}
{"input": "CON1C=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21", "output": "The molecule is an indolylmethylglucosinolate that is the conjugate base of neoglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a neoglucobrassicin.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O", "output": "The molecule is a tetrapeptide composed of L-alanine, glycine, L-alanine, and glycine residues joined in sequence by peptide linkages. It is functionally related to a L-alanine and a glycine.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(C2COC3C=C(O)C=C(O)C3C2=O)C=CC(O)=C1CC=C(C)C", "output": "The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy substituent at position 2' and a prenyl group at position 3'. It has a role as an antimicrobial agent, a cyclooxygenase 1 inhibitor and a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC[C@H](O)CO)C1=CC=NC=C1NC1=CC=C(I)C=C1F", "output": "The molecule is under investigation in clinical trial NCT01378377 (Combination Trial of Pimasertib (MSC1936369B) With Temsirolimus).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)C[C@H](C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O", "output": "The molecule is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (R)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1=N[C@H](C(=O)O)[C@@H]([C@H](O)CN)N1", "output": "The molecule is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D. It is a conjugate base of a streptothricin D acid (pH 7.3).", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl", "output": "The molecule is made by reacting chlorine gas with a substance called camphene. The resulting product (toxaphene) is a mixture of hundreds of different chlorinated camphenes and related chemicals.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OC3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O", "output": "The molecule is dianion of dTDP-D-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dTDP-D-fucose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(S)[C@H](C(=O)O)N1C=CN=C1CC1=CC=CC=C1", "output": "The molecule is a monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. It is a member of imidazoles, a monocarboxylic acid, a thiol and a non-proteinogenic alpha-amino acid. It derives from a D-penicillamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)[O-])OO", "output": "The molecule is a HPETE anion. It is a conjugate base of a 9-HPETE.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1", "output": "The molecule is a purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a fundamental metabolite. It is a purines D-ribonucleoside and a member of guanosines. It derives from a guanine.", "task": "molecule_captioning", "split": "dev"}
{"input": "N#CC[C@H](N)C(=O)O", "output": "The molecule is a cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a cyanoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@H]21)C3(C)C", "output": "The molecule is an analog of paclitaxel with antineoplastic activity.  10-Deacetyltaxol binds to and stabilizes the resulting microtubules, thereby inhibiting microtubule disassembly which results in cell- cycle arrest at the G2/M phase and apoptosis.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)[C@@H](N)CC2=CNC3=CC=CC=C23)[C@@H](O)[C@H]1O", "output": "The molecule is an organophosphate oxoanion. It is functionally related to an adenosine 5'-monophosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCC(O)CCCCCCCCC(=O)O", "output": "The molecule is a hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 10-hydroxyoctadecanoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O", "output": "The molecule is a dipeptide composed of L-asparagine and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It is functionally related to a L-asparagine and a L-aspartic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCCC1=CC=C(N(CCCl)CCCl)C=C1", "output": "The molecule is the prednisolone ester of chlorambucil and nitrogen mustard alkylating agent with antineoplastic activity. Prednimustine itself is not cytotoxic, however, it becomes cytotoxic upon hydrolysis by serum esterases to chlorambucil. Therefore, the increased potency of prednimustine is linked to the prolonged availability of free chlorambucil.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1", "output": "The molecule is guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage. It has a role as a biomarker.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN1/C(=C/C=C/C2=[N+](CC)C3=CC=CC=C3C2(C)C)C(C)(C)C2=CC=CC=C21;[I-]", "output": "The molecule is a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic iodide salt. It contains a C3-indocyanine cation.", "task": "molecule_captioning", "split": "dev"}
{"input": "ON1C=CC=CC1=S", "output": "The molecule is a pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent. It has a role as an ionophore. It is a pyridinethione and a monohydroxypyridine. It is a tautomer of a pyridine-2-thiol N-oxide.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C=C1O", "output": "The molecule is a trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavanone, a monomethoxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It derives from a hesperetin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC", "output": "The molecule is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1", "output": "The molecule is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a lactone, a member of phenols, an aromatic ether, a polyketide and a naphtho-alpha-pyrone. It derives from a nor-toralactone.", "task": "molecule_captioning", "split": "dev"}
{"input": "C1=CC=C2C(NCCCCCCCNC3=C4CCCCC4=NC4=CC=CC=C34)=C3CCCCC3=NC2=C1", "output": "The molecule is a secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an apoptosis inhibitor. It derives from a tacrine.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCCNCCCN", "output": "The molecule appears as a colorless liquid. Less dense than water. Flash point of 170 °F. Very irritating to skin and eyes, and may be toxic by ingestion. Used to make soaps, dyes, and pharmaceuticals.", "task": "molecule_captioning", "split": "dev"}
{"input": "CS(=N)(=O)CCC(N)C(=O)O", "output": "The molecule is a non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine. It is a methionine derivative, a sulfoximide and a non-proteinogenic alpha-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", "output": "The molecule is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCOCC(OCCO)[C@H]1OCC(OCCO)[C@H]1OCCO", "output": "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 an oleoyl group. It has a role as a nonionic surfactant.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([C@H](O)CO)[C@H](O)[C@H](O)COP(=O)(O)O", "output": "The molecule is a ketohexose monophosphate. It is a conjugate acid of a D-arabino-hex-3-ulose 6-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(N[C@H](CO)[C@H](O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl", "output": "The molecule is a broad spectrum antibiotic introduced into clinical practice in 1948, but which was subsequently shown to cause serious and fatal aplastic anemia and is now used rarely and reserved for severe, life-threatening infections for which other antibiotics are not available. Chloramphenicol has also been linked to cases of acute, clinically apparent liver injury with jaundice, largely in association with aplastic anemia.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C(=O)CC(=O)O", "output": "The molecule is a branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. It is a branched-chain fatty acid and a 3-oxo fatty acid. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-3-oxopentanoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCC=CCCCCCCCC(=O)NC(C)CO", "output": "The molecule is a fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. It derives from an octadec-9-enoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)C1=CN([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1", "output": "The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of alpha-NADPH; major species at pH 7.3. It is a conjugate base of an alpha-NADPH.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O", "output": "The molecule is the D-enantiomer of pinitol. It has a role as a member of compatible osmolytes. It derives from a 1D-chiro-inositol. It is an enantiomer of a L-pinitol.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(/C=C/C(=O)OC[C@H]2OC(OC3=CC4=C(C(O)=C3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C=C(C3=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C3)O4)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O", "output": "The molecule is a C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively It has a role as a metabolite. It is a C-glycosyl compound, a monohydroxyflavone, a cinnamate ester, a glycosyloxyflavone and a beta-D-glucoside. It is functionally related to a trans-sinapic acid and an isovitexin.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1=CC(O)=CC(CCC2=CC=CC=C2)=C1", "output": "The molecule is a member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of resorcinols and a diphenylethane.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1CSC(C2=NC3=CC=C(O)C=C3S2)=N1", "output": "The molecule is a Photinus luciferin. It has a role as a member of oxidized luciferins. It is a conjugate acid of an oxidized Photinus luciferin(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-])OO", "output": "The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion, a N-acyl-gamma-aminobutyrate and an oxidized N-(fatty acyl)-gamma-aminobutyrate(1-). It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O", "output": "The molecule is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogens at positions 3 and 22 are replaced by hydroxy groups. It is a very long-chain fatty acid, an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C", "output": "The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one substituted by an oxo group at position 1. 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, a cyclic terpene ketone and an enone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)C=C1", "output": "The molecule is a nucleoside analogue resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of CNDAC. It is the prodrug of CNDAC and is currently in clinical development for the treatment of acute myeloid leukemia (AML). It has a role as an antimetabolite, an antineoplastic agent, a prodrug and a DNA synthesis inhibitor. It is a nucleoside analogue, a nitrile and a secondary carboxamide. It derives from a hexadecanoic acid and a CNDAC.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[C@]6(CO)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O", "output": "The molecule is a hexasaccharide that is verbascose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a hexasaccharide and a raffinose family oligosaccharide. It is functionally related to a verbascose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(O)(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a 26-hydroxy steroid and a 20-hydroxy steroid. It is functionally related to an ecdysone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C3C[C@@H](N4CCN(CCO)CC4)CCCC3=C2OC)=NC=C1Cl", "output": "The molecule is an orally available dual kinase inhibitor of the receptor tyrosine kinase anaplastic lymphoma kinase (ALK) and focal adhesion kinase (FAK), with potential antineoplastic activity. Upon administration, ALK-FAK inhibitor CEP-37440 selectively binds to and inhibits ALK kinase and FAK kinase. The inhibition leads to disruption of ALK- and FAK-mediated signal transduction pathways and eventually inhibits tumor cell growth in ALK- and FAK-overexpressing tumor cells. ALK belongs to the insulin receptor superfamily and plays an important role in nervous system development; its dysregulation and gene rearrangements are associated with a variety of tumors. The cytoplasmic tyrosine kinase FAK, a signal transducer for integrins, is upregulated and constitutively activated in various tumor types; it plays a key role in tumor cell migration, proliferation, survival, and tumor angiogenesis.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "output": "The molecule is a bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is a bile acid glycine conjugate, a 12alpha-hydroxy steroid and a steroid sulfate. It derives from a glycodeoxycholic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)C1=CN=CC=N1", "output": "The molecule is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is an aromatic ketone and a member of pyrazines.", "task": "molecule_captioning", "split": "dev"}
{"input": "FC1=CC=C(C(OCCN2CCN(CCCC3=CC=CC=C3)CC2)C2=CC=C(F)C=C2)C=C1", "output": "The molecule is a highly selective dopamine transporter antagonist. It was synthesized in the late 1970s and developed as a potential treatment for depression. Vanoxerine was later evaluated as a potential treatment for cocaine addiction due to its ability to block dopamine reuptake with a slower dissociation rate than cocaine. Although several studies have suggested that the profile of vanoxerine is safer than that of cocaine, other studies have found that vanoxerine has at least moderate potential to be abused by humans. More recently, vanoxerine was tested as a potential anti-arrhythmic and anti-atrial fibrillatory agent due to its ability to block the hKV11.1 (hERG) cardiac potassium channel. Vanoxerine is an investigational drug and has not been approved for therapeutic use.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCCNCCCN", "output": "The molecule is a polyazaalkane. It has a role as an algal metabolite and a plant metabolite. It is a conjugate base of a bis(3-azaniumylpropyl)azanium.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O", "output": "The molecule is a tetrapeptide composed of L-alanine, L-phenylalanine, L-threonine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It is functionally related to a L-alanine, a L-phenylalanine, a L-threonine and a L-serine.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1CCC([C@H](O)C[C@H]2C3=C(F)C=CC=C3C3=CN=CN32)CC1", "output": "The molecule is an orally available inhibitor of indoleamine 2,3-dioxygenase 1 (IDO1), with potential immunomodulating and antineoplastic activities. Upon administration, navoximod targets and binds to IDO1, a cytosolic enzyme responsible for the oxidation of the essential amino acid tryptophan into kynurenine. By inhibiting IDO1 and decreasing kynurenine in tumor cells, this agent increases tryptophan levels, restores the proliferation and activation of various immune cells, including dendritic cells (DCs), natural killer (NK) cells, and T-lymphocytes, and causes a reduction in tumor-associated regulatory T-cells (Tregs). Activation of the immune system, which is suppressed in many cancers, may induce a cytotoxic T-lymphocyte (CTL) response against the IDO1-expressing tumor cells. IDO1 is overexpressed by a variety of tumor cell types and plays an important role in immunosuppression. Tryptophan depletion is associated with immunosuppression caused by T-cell suppression.", "task": "molecule_captioning", "split": "dev"}
{"input": "[AtH]", "output": "The molecule is an astatine molecular entity, a hydrogen halide and a mononuclear parent hydride. It is a conjugate acid of an astatide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC1=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C=CC(O)=C1O", "output": "The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 5, 3' and 4' and a prenyl group at position 2'. Isolated from the roots of Psorothamnus arborescens, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O", "output": "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#34. It is functionally related to an oscr#34. It is a conjugate acid of an oscr#34-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCC[NH+]=C(N)N", "output": "The molecule is zwitterionic form of E64, a compound isolated from Aspergillus japonicus, resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a tautomer of an E64.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1", "output": "The molecule is a 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dCTP(3-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\C/C=C\\C=C\\C(O)CCCC(=O)O", "output": "The molecule is a hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has a role as a metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=CC(=O)COP(=O)([O-])[O-]", "output": "The molecule is dianion of hydroxypyruvaldehyde phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a hydroxypyruvaldehyde phosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]", "output": "The molecule is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; 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 myo-inositol 1,3,4,5,6-pentakisphosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=CC(N2C[C@H](CO)OC2=O)=C1", "output": "The molecule is the (R)-enantiomer of toloxatone. It is an enantiomer of a (S)-toloxatone.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@H]1O", "output": "The molecule is an organophosphate oxoanion. It is functionally related to an adenosine 5'-monophosphate and a trans-4-coumarate.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(N=C(Cl)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1", "output": "The molecule is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system. It is a member of guanosines and an organochlorine compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CCCCN1C=CC=C2N=C(NCCC[C@H](N)C(=O)O)N=C21)C(=O)O", "output": "The molecule is an imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively. It has a role as a cross-linking reagent and a biomarker. It is an imidazopyridine and a non-proteinogenic L-alpha-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@@H]1O[C@H]1C(N)=O)C(=O)O", "output": "The molecule is a member of the family of dapdiamides consisting of 3-aminoalanylvaline, in which the N-terminus is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It is a dapdiamide and an epoxide. It is a tautomer of a dapdiamide E zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](NC(=O)[C@H](CC1=CSC=N1)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC1=CC=NC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O", "output": "The molecule is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[N-]C(=CC1=N2)[C@@H](CCC(=O)O)[C@]5(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O)[N-]3;[Fe]", "output": "The molecule is a heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has a role as a bacterial metabolite. It is a conjugate acid of a 12,18-didecarboxysiroheme(6-).", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1OC(OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is a glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. It is a glycosylarabinose and a partially-defined glycan. It is functionally related to a D-mannopyranose and a D-arabinofuranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Xe]", "output": "The molecule is an Inhalation Diagnostic Agent. The mechanism of action of it is as a Radiopharmaceutical Activity.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O", "output": "The molecule is a branched amino hexasaccharide, which is a constituent of human breast milk. It is an amino hexasaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC", "output": "The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d38:1). It is functionally related to an icosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C", "output": "The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)OC", "output": "The molecule is a carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It is functionally related to a spirilloxanthin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC1OC2OC3=C(C)C(O)=C(C)C4=C3C(C[C@H](C3=CC=C(OC)C=C3)O4)OC2C(O)C1O", "output": "The molecule is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2R,4S)-2-(4-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-4,5,7-triol across the 1- and 2-positions of beta-D-glucopyranose. It is a natural product extracted from the fern plant, Pronephrium penangianum and exerts antiproliferative and antifibrotic activity. It has a role as an antioxidant and a plant metabolite. It is an organic heterotetracyclic compound, a polycyclic ether, a member of methoxybenzenes, a monosaccharide derivative and a hydroxyflavan. It is functionally related to a beta-D-glucose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]([C@@H]1O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@H](O)[C@@H]1NC(C)=O)[C@H](C)O", "output": "The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-pseudaminic acid. It is functionally related to a pseudaminate. It is a conjugate base of a CMP-pseudaminic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl", "output": "The molecule is primarily available as the sodium salt.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=C(CO)C=NC(=O)N1", "output": "The molecule is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has a role as a human metabolite and a mouse metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic primary alcohol. It derives from a cytosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "NS(N)(=O)=O", "output": "The molecule is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=CC=C1CN1C(=O)C2=C(CCN(CC3=CC=CC=C3)C2)N2CCN=C12", "output": "The molecule is under investigation in clinical trial NCT03394027 (ONC201 in Recurrent/Refractory Metastatic Breast Cancer and Advanced Endometrial Carcinoma).", "task": "molecule_captioning", "split": "dev"}
{"input": "N#CC1=CC=C(OC2=CC=C3B(O)OCC3=C2)C=C1", "output": "The molecule is a member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. It has a role as a phosphodiesterase IV inhibitor, an antipsoriatic and a non-steroidal anti-inflammatory drug. It is a benzoxaborole, an aromatic ether and a nitrile.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCNCC4)C=N3)N=C2N1C1CCCC1", "output": "The molecule is a selective cyclin-dependent kinase inhibitor, a class of drugs that help slow the progression of cancer by inhibiting two proteins called cyclin-dependent kinase 4 and 6 (CDK4/6). These proteins, when over-activated, can enable cancer cells to grow and divide too quickly. Targeting CDK4/6 with enhanced precision may play a role in ensuring that cancer cells do not continue to replicate uncontrollably. Ribociclib was approved by the U.S. FDA in March, 2017 as Kisqali.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CCC(O)C[NH3+]", "output": "The molecule is an alkane-alpha,omega-diammonium(2+) that is the dication of 2-hydroxyputrescine arising from protonation of both primary amino groups; major species at pH 7.3. It is functionally related to a 1,4-butanediammonium. It is a conjugate acid of a 2-hydroxyputrescine.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@]12C=CC[C@H]1[C@@H]1CCC3=CC(OC(=O)C4=CC=CC=C4)=CC=C3[C@H]1CC2", "output": "The molecule is a steroid. It derives from a hydride of an estrane.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(OC(=O)N(CC(=O)O)CC2=CC=C(OCCC3=C(C)OC(C4=CC=CC=C4)=N3)C=C2)C=C1", "output": "The molecule is a new agent under investigation for the treatment of patients with type 2 diabetes. It belongs to a novel class of drugs that target the peroxisome proliferator-activated receptors, both alpha and gamma subtypes. In addition to improvements in blood glucose and hemoglobin A1c (HbA1c), muraglitazar treatment is associated with a substantial reduction in triglycerides (TGs), an increase in HDL-C, and a modest decrease in LDL-C levels.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Xe]", "output": "The molecule is a radioisotope of xenon, an element with 54 protons, having gamma emissions and a physical half-life of 5.27 days. Xenon-133 is used in the study of pulmonary function and organ blood flow.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O", "output": "The molecule is a purine ribonucleoside 5'-triphosphate. It has a role as an antimetabolite, an antifungal agent, an antineoplastic agent and an antiviral agent. It derives from a cordycepin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C[C@@H](C2=CC=CC=C2)NCCCCN(C(=O)/C=C/C2=CC=CC=C2)CCCN1", "output": "The molecule is a spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has a role as a plant metabolite. It is a spermidine alkaloid, a lactam, an enamide, a secondary carboxamide and a tertiary carboxamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)[C@](O)(CNC1=NC(C2=NN(CC3=CC=CC=C3F)C(C3=NOC=C3)=C2)=NC=C1F)C(F)(F)F", "output": "The molecule is an orally bioavailable stimulator of soluble guanylate cyclase (sGC), with potential anti-inflammatory and vasodilating activities.  Upon oral administration, olinciguat targets, allosterically binds to and enhances the nitric oxide (NO)-dependent catalytic activity of sGC. This enhances NO-sGC signaling and increases the formation of the intracellular second messenger cyclic guanosine monophosphate (cGMP), which is derived from guanosine triphosphate (GTP). This enhances NO/cGMP-mediated muscle relaxation, suppresses leukocyte-endothelial interactions and promotes vascular anti-inflammatory effects. The NO/sGC/cGMP signaling pathway plays an important role in vasodilation, blood flow and inflammatory processes. sGC, a heme-containing cytoplasmic signaling enzyme, catalyzes the formation of cGMP from GTP in response to NO binding to heme.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@H]21)C3(C)C", "output": "The molecule is an orally available, C-4 methyl carbonate analog of paclitaxel with potential antineoplastic activity. Like paclitaxel, BMS-275183 binds to tubulin and stabilizes microtubules, thereby inhibiting microtubule disassembly which results in cell-cycle arrest at the G2/M phase and an induction of apoptosis.", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C(=C\\C(=O)OCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O", "output": "The molecule is an enoate ester resulting from the formal condensation of the carboxy group of (2E)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It is a monocarboxylic acid, an enoate ester, an enol, a member of oxanes, a secondary allylic alcohol and a homoallylic alcohol. It is a conjugate acid of a marinolate C.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]", "output": "The molecule is trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O", "output": "The molecule is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has a role as a human metabolite. It derives from a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O", "output": "The molecule is a dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-gulose as the sugar component. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-alpha-D-gulose(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C", "output": "The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and an acetate ester.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])CCC1=CN=CN1", "output": "The molecule is an imidazolyl carboxylic acid anion that is the conjugate base of dihydrourocanic acid, obtained by deprotonation of the carboxy group. It is functionally related to a propionate. It is a conjugate base of a dihydrourocanic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C[C@H]2COC(O)[C@@H]2CC2=CC=C3OCOC3=C2)C=C1OC", "output": "The molecule is a lignan that consists of tetrahydrofuran-2-ol substituted by a 1,3-benzodioxol-5-ylmethyl group at positions 3 and a 3,4-dimethoxybenzyl group at position 4 (the 3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibts histamine release inhibitory activity. It has a role as a histamine antagonist and a plant metabolite. It is a member of benzodioxoles, a cyclic acetal, a lactol, a lignan and a secondary alcohol.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])N[C@@H](CC2=CC=CC=C2)C(=O)[O-])[C@@H](O)[C@H]1O", "output": "The molecule is a doubly-charged alpha-amino-acid anion arising from deprotonation of the carboxy and phosphate groups of N-adenylyl-L-phenylalanine; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N-adenylyl-L-phenylalanine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl", "output": "The molecule is a phenylacetic acid derivative and non-steroidal anti-inflammatory drug (NSAID). NSAIDs inhibit cyclooxygenase (COX)-1 and-2 which are the enzyme responsible for producing prostaglandins (PGs). PGs contribute to inflammation and pain signalling. Diclofenac, like other NSAIDs, is often used as first line therapy for acute and chronic pain and inflammation from a variety of causes. Diclofenac was the product of rational drug design based on the structures of [phenylbutazone], [mefenamic acid], and [indomethacin]. The addition of two chlorine groups in the ortho position of the phenyl ring locks the ring in maximal torsion which appears to be related to increased potency. It is often used in combination with [misoprostol] to prevent NSAID-induced gastric ulcers. Diclofenac was first approved by the FDA in July 1988 under the trade name Voltaren, marketed by Novartis (previously Ciba-Geigy).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1", "output": "The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1N", "output": "The molecule is an acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an anthraniloyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C", "output": "The molecule is a cholestanoid that is cholest-4-ene substituted by hydroxy groups at positions 20 and 25 and an oxo group at position 3. Isolated from Stachyurus himalaicus, it exhibits cytotoxic activity against human Hela cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a 20-hydroxy steroid, a 25-hydroxy steroid and a 3-oxo-Delta(4) steroid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", "output": "The molecule is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It is functionally related to a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C(=C\\[C@H](C)C[C@H](C)OC(=O)CC(=O)C1=CC=C(O)C(O)=C1)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=C(Br)NC2=CC=CC=C12)C(N)=O", "output": "The molecule is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound, a member of catechols and a carboxylic ester.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)OC", "output": "The molecule is a carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spirilloxanthin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCC/C=C\\C[C@@H]1[C@@H](CCC(=O)CCCCC(=O)O)[C@H](O)C[C@@H]1O", "output": "The molecule is a member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It is functionally related to a 15-oxoprostaglandin F2alpha.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)N1C(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C21", "output": "The molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is an enantiomer of a (3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC=CC=C1", "output": "The molecule appears as a white crystalline solid. Slightly soluble in water. The primary hazard is the potential for environmental damage if released. Immediate steps should be taken to limit spread to the environment. Used to make other chemicals, as a food preservative, and for other uses.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1=CC=C(Cl)C=C1Cl", "output": "The molecule is a colorless crystalline solid with a medicinal odor. Melting point 45 °C. Sinks in water. Strong irritant to tissues; toxic by ingestion.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Cr]", "output": "The molecule is a chromium group element atom that has atomic number 24. It has a role as a micronutrient. It is a chromium group element atom and a metal allergen.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1OC(C)=O", "output": "The molecule is conjugate base of N-acetyl-4-O-acetylneuraminic acid. It is a conjugate base of a N-acetyl-4-O-acetylneuraminic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC1=C(C2=CC=CC(C(F)(F)F)=C2)C(=O)[C@@H](C2=CC=CC=C2)O1", "output": "The molecule is a 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one that has R configuration. It is an enantiomer of a (S)-flurtamone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C(N)=NC2=NC=C(C3=CC=CC=C3)C=C21", "output": "The molecule is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has a role as a carcinogenic agent and a mutagen. It is an imidazopyridine and a primary amino compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)C2=CNC3=CC=CC=C23)C[C@H]1O", "output": "The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (7R)-7-hydroxyoctanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It is functionally related to an ascr#14 and a (7R)-7-hydroxyoctanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1", "output": "The molecule is a Serotonin and Norepinephrine Reuptake Inhibitor. The mechanism of action of it is as a Norepinephrine Uptake Inhibitor, and Serotonin Uptake Inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC(CN1CCN(C2=CC=CC(Cl)=C2)CC1)C(C1=CC=CC=C1)C1=CC=CC=C1", "output": "The molecule is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC", "output": "The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCC(/C=C/CCCCCCC(=O)[O-])OO", "output": "The molecule is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroperoxy-8E-octadecenoic acid. The major species at pH 7.3. It is a hydroperoxy fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of a 10-hydroperoxy-8E-octadecenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(/C=C/C(=O)OC[C@H]2OC(OC3=CC4=C(C(O)=C3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C=C(C3=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C3)O4)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O", "output": "The molecule is a C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively It has a role as a metabolite. It is a C-glycosyl compound, a monohydroxyflavone, a cinnamate ester, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and an isovitexin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H](CC[P+](=O)[O-])C(=O)[O-]", "output": "The molecule is an organic molecular entity. It is a conjugate base of a N-Acetyldemethylphosphinothricin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1NC=C(CO)C(=O)N1", "output": "The molecule is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It derives from a uracil.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=CN([C@@H]2CCC[C@H]2OCP(=O)(O)O)C(=O)N1", "output": "The molecule is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It derives from a uracil and a phosphonic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CCC[NH2+]CCC[NH3+]", "output": "The molecule is the ammonium ion resulting from protonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of a bis(3-aminopropyl)amine.", "task": "molecule_captioning", "split": "dev"}
{"input": "FC(F)(F)C(F)(F)Cl", "output": "The molecule is a colorless odorless gas with an ether-like odor. It is shipped as a liquefied gas under its own vapor pressure. It is noncombustible. It can asphyxiate by the displacement of air. Contact with the liquid can cause frostbite. Exposure of the container to prolonged heat or fire may cause it to rupture violently and rocket.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C2=C(O)C=C(O)C=C2O[C@@H](C2=CC=C(O)C(O)=C2)[C@H]1O", "output": "The molecule is a taxifolin that has (2S,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-epitaxifolin(1-). It is an enantiomer of a (-)-epitaxifolin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCOC1=C(C)C=C(O)C(C(=O)C2=C(O)C=CC(CC=C(C)C)=C2O)=C1C=O", "output": "The molecule is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by a 3,3-dimethylallyl group at position 3 and by hydroxy groups at positions 2 and 6, while the other is substituted by a formyl group at position 2, a 3,3-dimethylallyloxy group at position 3, a methyl group at position 4, and a hydroxy group at position 6. It is an aldehyde, a member of phenols, a member of benzophenones, a member of resorcinols and an arugosin A. It is a tautomer of an arugosin A (lactol form).", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O", "output": "The molecule is a dipeptide composed of glycine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-histidine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a decanoic acid and a coenzyme A. It is a conjugate acid of a decanoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCC(=O)C(=O)[O-]", "output": "The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a member of oxopentanoates. It is functionally related to a valerate. It is a conjugate base of a 2-oxopentanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=CC=NC=C1N", "output": "The molecule is a quaternary ammonium compound that blocks presynaptic potassium channels, and subsequently prolongs the action potential and increases presynaptic calcium concentrations. It was first discovered in Scotland in the 1970s and its clinical effectiveness for neuromuscular disorders, including Lambert–Eaton myasthenic syndrome (LEMS), has been investigated in the 1980s. Amifampridine phosphate is a more stable salt that serves as an active ingredient of EMA-approved Firdapse, which was previously marketed as Zenas. It is currently used as the first-line symptomatic treatment for LEMS in adult patients and is ideally given as oral tablets in divided doses, three or four times a day. Firdapse (amifampridine) was formally approved by the US FDA for the treatment of adults with LEMS as recently as November of 2018.  LEMS is a rare auto-immune disorder of the neuromuscular junction that is characterized by proximal muscle weakness, depressed tendon reflexes, and posttetanic potentiation in addition to autonomic dysfunction. About 50-60% of the patients develop more rapidly progressive LEMS and small cell lung cancer, which influences the prognosis. Patients with LEMS develop serum antibodies against presynaptic P/Q-type voltage-gated calcium channels, leading to decreased presynaptic calcium levels and reduced quantal release of acetylcholine, which is mainly responsible for causing symptoms of LEMS. Reduced acetylcholine release at the neuromuscular junction leads to decreased frequency of miniature endplate potentials of normal amplitude, and insufficient acetylcholine levels for the activation of postsynaptic muscle fibers following a single nerve impulse. This leads to the reduction of the compound muscle action potential (CMAP). Treatment for LEMS include immunotherapy such as conventional immunosuppression or intravenous immunoglobulins, however such treatments are recommended in patients in whom symptomatic treatment would not suffice. Amifampridine is the nonimmune treatment options for LEMS.   In phase III clinical trials of adult patients with LEMS, treatment of amifampridine significantly improved symptoms of LEMS compared to placebo with good tolerance. It was demonstrated in clinical studies involving healthy volunteers that the pharmacokinetics and systemic exposure to amifampridine is affected by the genetic differences in N-acetyl-transferase (NAT) enzymes (acetylator phenotype) and NAT2 genotype, which is subject to genetic variation. Slow acetylators were at higher risk for experiencing drug-associated adverse reactions, such as paresthesias, nausea, and headache.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)N4)C=C3)C=C2)N1)C(C)C;[H+];[H+]", "output": "The molecule is an organic cation obtained by protonation of the imidazole groups of daclatasvir. It is a conjugate acid of a daclatasvir.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl", "output": "The molecule is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has a role as a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen and a non-steroidal anti-inflammatory drug. It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. It derives from a phenylacetic acid and a diphenylamine. It is a conjugate acid of a diclofenac(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(/C=C/C12OC1(C)CCCC2(C)C)=C\\C=C\\C(C)=C\\C(=O)[O-]", "output": "The molecule is a monocarboxylic acid anion that is the conjugate base of 5,6-epoxyretinoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a monocarboxylic acid anion and a retinoid anion. It is a conjugate base of a 5,6-epoxyretinoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@@]1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=C(O)C(CN(C)C)=C4C=C3CN1C2=O", "output": "The molecule is a pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=NC5=C(N)N=CN=C54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=CC(N)=NC4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=CC(N)=NC4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=CC(N)=NC4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=NC5=C(N)N=CN=C54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=NC5=C4N=C(N)NC5=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=NC5=C(N)N=CN=C54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=NC5=C4N=C(N)NC5=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=NC5=C(N)N=CN=C54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](N4C=NC5=C4N=C(N)NC5=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C=C1", "output": "The molecule is an RNA fragment comprised of three guanosine, two adenosine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-G-A-C-C-C-A-C.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O", "output": "The molecule is a fatty acid-taurine conjugate derived from arachidonic acid. It has a role as a mouse metabolite. It is functionally related to an arachidonic acid. It is a conjugate acid of a N-arachidonoyltaurine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC", "output": "The molecule is a manufactured chemical that does not occur naturally. It is an odorless and oily liquid that is colorless to faint yellow in color. It is slightly soluble in water and does not evaporate easily. Di-n-phtalate is used to make plastics more flexible and is also in carpet backings, paints, glue, insect repellents, hair spray, nail polish, and rocket fuel.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCC[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyhexadecanoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=C(C(=O)OCC2=CC=C([C@@H](CN)C(=O)NC3=CC=C4C=NC=CC4=C3)C=C2)C(C)=C1", "output": "The molecule is a Rho Kinase Inhibitor. The mechanism of action of it is as a Rho Kinase Inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Cr]", "output": "The molecule is a mineral with formula of Cr. The corresponding IMA (International Mineralogical Association) number is IMA1980-094. The IMA symbol is Cr.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CNCP(=O)(O)O", "output": "The molecule is the active ingredient in weed killer products such as RoundUp™. Glyphosate products are one of the most widely used weed killers worldwide in farms and in home gardens and lawns. These products typically contain glyphosate in combination with other ingredients that help improve the absorption of the glyphosate into the plant. Glyphosate-based formulations (GBFs) are easily bought in most stores. These products can have different combinations of other ingredients or different concentrations of glyphosate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1CC(=O)O1", "output": "The molecule appears as a colorless liquid with a disagreeable odor. Slightly less dense than water. Irritates skin and eyes. Used to make paints and pharmaceuticals.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC(=O)C1=C(F)C=CC=C1F)NC1=CC=C(Cl)C=C1", "output": "The molecule is used on soya beans, citrus, tea, vegetables and mushrooms. Also used as an insecticide in feed for poultry and pigs and as a controlled release bolus in cattle\n\n\n\nDiflubenzuron belongs to the family of N-Phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of an urea group.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(C)C(O)=C(C(=O)CC(C)C)C2=C1C[C@H]1C[C@@H](C3=CC=C4OCOC4=C3)OC1(C1=CC=C3OCOC3=C1)O2", "output": "The molecule is an organic heterotricyclic compound found in Hypericum chinense. It has a role as a plant metabolite. It is a member of benzodioxoles, an organic heterotricyclic compound, a member of phenols, a monomethoxybenzene and an aromatic ketone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C", "output": "The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It is functionally related to a 15-methylhexadecaphytosphingosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC(=O)CCC(=O)O", "output": "The molecule is an intermediate in heme synthesis. This is the first compound in the porphyrin synthesis pathway. It is produced by the enzyme ALA synthase, from glycine and succinyl CoA. This reaction is known as the Shemin pathway. Aminolevulinic acid plus blue light illumination using a blue light photodynamic therapy illuminator is indicated for the treatment of minimally to moderately thick actinic keratoses of the face or scalp.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(C)NCC(O)C1=CC=CC=C1F", "output": "The molecule is a beta-adrenoceptor agonist with potential antidepressant activity. Even though preferentially interacts with beta-adrenergic receptors, flerobuterol may exhibit antidepressant activity. Sustained administration of flerobuterol, similar to other beta-adrenergic agonists, may increase serotonin (5-HT) synthesis, thereby enhance serotonergic neurotransmission, partially through an increased transport of the serotonin precursor (tryptophan) to brain.", "task": "molecule_captioning", "split": "dev"}
{"input": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CS[C@H]12)C1=NSC(N)=N1", "output": "The molecule is a fourth-generation cephalosporin antibiotic having (4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", "output": "The molecule is a sedoheptulose derivative and a ketoheptose phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 1,7-bisphosphate(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O", "output": "The molecule is a drug that has been approved by the U.S. Food and Drug Administration (FDA) under the brand name Istodax for the treatment of a certain type of cancer. Romidepsin is also being studied as an investigational drug as part of a strategy to cure HIV infection.As an HIV investigational drug, romidepsin belongs to a group of drugs called latency-reversing agents.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has a role as a mouse metabolite. It is functionally related to an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2", "output": "The molecule is an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It has a role as a metabolite. It is a conjugate acid of a phaseic acid anion.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C[C@](C)(CC/C=C(\\C)CC/C=C(\\C)CC/C=C(/C)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O", "output": "The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It is functionally related to a lyciumoside IV.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC", "output": "The molecule is a 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxystearoyl. It is functionally related to a 2-hydroxyoctadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)O", "output": "The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol. It has a role as a human xenobiotic metabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O", "output": "The molecule is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC", "output": "The molecule is a diacylglycerol 40:0 in which the acyl groups at positions 1 and 2 are octadecanoyl and docosanoyl respectively. It is a diacylglycerol 40:0 and a 1,2-diacyl-sn-glycerol. It is functionally related to an octadecanoic acid and a docosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC(O)=C1Cl", "output": "The molecule is an organochlorine compound that is the 3'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC=CC=C1", "output": "The molecule is a colourless crystalline solid and the simplest aromatic carboxylic acid. Benzoic acid occurs naturally free and bound as benzoic acid esters in many plant and animal species. Appreciable amounts have been found in most berries (around 0.05%). Cranberries contain as much as 300-1300 mg free benzoic acid per kg fruit. Benzoic acid is a fungistatic compound that is widely used as a food preservative. It often is conjugated to glycine in the liver and excreted as hippuric acid. Benzoic acid is a byproduct of phenylalanine metabolism in bacteria. It is also produced when gut bacteria process polyphenols (from ingested fruits or beverages).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=CC=C1CN1C(=O)C2=C(CCN(CC3=CC=CC=C3)C2)N2CCN=C12", "output": "The molecule is a water soluble, orally bioavailable inhibitor of the serine/threonine protein kinase Akt (protein kinase B) and extracellular signal-regulated kinase (ERK), with potential antineoplastic activity. Upon administration, Akt/ERK inhibitor ONC201 binds to and inhibits the activity of Akt and ERK, which may result in inhibition of the phosphatidylinositol 3-kinase (PI3K)/Akt signal transduction pathway as well as the mitogen-activated protein kinase (MAPK)/ERK-mediated pathway. This may lead to the induction of tumor cell apoptosis mediated by tumor necrosis factor (TNF)-related apoptosis-inducing ligand (TRAIL)/TRAIL death receptor type 5 (DR5) signaling in AKT/ERK-overexpressing tumor cells. The PI3K/Akt signaling pathway and MAPK/ERK pathway are upregulated in a variety of tumor cell types and play a key role in tumor cell proliferation, differentiation and survival by inhibiting apoptosis. In addition, ONC201 is able to cross the blood-brain barrier.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(CCS(=O)(=O)O)C(=O)O", "output": "The molecule is a non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. It is an amino sulfonic acid, a carboxyalkanesulfonic acid and a non-proteinogenic alpha-amino acid. It is functionally related to a homocysteine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN(CC)CCNC(=O)C1=C(C)NC(/C=C2\\C(=O)NC3=CC=C(C4=CSC(C5=CC=CC=C5)=N4)C=C23)=C1C", "output": "The molecule is an orally available cancer cell stemness kinase inhibitor with potential antineoplastic activity. Even though the exact target has not been fully elucidated, amcasertib targets and inhibits one or more pathways involved in cancer stem cell survival. As a result, cancer stem cell (CSC) growth as well as heterogeneous cancer cell growth is inhibited. CSCs, self-replicating cells able to differentiate into heterogeneous cancer cells, appear to be responsible for both tumor relapse and metastasis.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCCC[C@H](S)CCS", "output": "The molecule is the (S)-enantiomer of dihydrolipoic acid. It is an enantiomer of a (R)-dihydrolipoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](OC2=CC=CC=C2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O", "output": "The molecule is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-beta-D-glucosaminide. It derives from a 2-nitrophenol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC", "output": "The molecule is a diacylglycerol 40:0 in which the acyl groups at positions 1 and 2 are octadecanoyl and docosanoyl respectively. It is a diacylglycerol 40:0 and a 1,2-diacyl-sn-glycerol. It derives from an octadecanoic acid and a docosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is a maltose phosphate having the phosphate group placed at the 6'-position. It has a role as an Escherichia coli metabolite. It is functionally related to a maltose. It is a conjugate acid of an alpha-maltose 6'-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)O", "output": "The molecule is a 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is functionally related to an alpha-D-glucosamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC", "output": "The molecule is a phosphatidylinositol 28:0 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl (hexadecanoyl) and lauroyl (dodecanoyl) respectively. It is a phosphatidylinositol 28:0(1-) and a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1OC2=CC=CC=C2C2=CC=CC=C12", "output": "The molecule is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3O[C@H](C)C(=O)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O", "output": "The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-beta-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-beta-D-gulose.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[As]([O-])[O-]", "output": "The molecule is an arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid. It is functionally related to an arsonite(2-). It is a conjugate base of a methylarsonous acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC", "output": "The molecule is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 2,3-dilinoleoyl-sn-glycerol.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H]1OP(=O)(O)O", "output": "The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. It derives from a myo-inositol.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1C(=O)O[C@H]([C@@H](C)O)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C1=O", "output": "The molecule is an organic cation that is the conjugate acid of novapikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novapikromycin.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(CC1=CC=C(N(CCCl)CCCl)C=C1)C(=O)O", "output": "The molecule is the isomeric form of melphalan, with alkylating activity. Sarcolysin crosslinks DNA, thereby causing an inhibition in DNA replication and eventually a reduction in cellular proliferation.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCC(=O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\\CCCC(=O)[O-]", "output": "The molecule is conjugate base of 15-dehydro-prostaglandin D2. It is a conjugate base of a 15-dehydro-prostaglandin D2.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCC/C=C\\C/C=C\\CC1OC1C/C=C\\CCCCCO", "output": "The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy-long-chain fatty acid. It is functionally related to an arachidonic acid. It is a conjugate acid of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as arachidonoyl. It is functionally related to an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[As](O)(O)C1=CC=C(N=NC2=CC=C([As](=O)(O)O)C=C2)C=C1", "output": "The molecule is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has a role as a hapten and an allergen. It is a monoazo compound and an organoarsonic acid. It derives from an arsanilic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCNC(=O)C1=CC=CC=C1", "output": "The molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[Se](O)O", "output": "The molecule is the acid form of sodium selenite, a form of selenium.  Selenium is an essential trace element and antioxidant. It is a cofactor metabolic enzyme regulation. It also plays an important role in maintaining the general health of tissue and muscle and has antioxidant properties. Selenium is a component of glutathione peroxidase enzyme, which protects cell components from oxidative damage due to peroxides produced during cellular metabolism.  Selenium (Se) has been demonstrated to prevent cancer in numerous animal models when administered selenium at levels exceeding the nutritional requirements. One study showed efficacy in the prevention of malignancy while utilizing a selenium supplement in humans. The reports from such studies have heightened the interest in additional human selenium supplementation studies to validate the results in larger populations.  Interestingly, selenium is being studied as a potential therapy in the prevention or management of atherosclerosis.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCOC(=O)C1=CC=CC=C1C(=O)O", "output": "The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. It is functionally related to a hexan-1-ol.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Cr]", "output": "The molecule is a Standardized Chemical Allergen. The physiologic effect of chromium is by means of Increased Histamine Release, and Cell-mediated Immunity.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CCC(O)C[C@H]([NH3+])C(=O)[O-]", "output": "The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a 4-hydroxy-L-lysine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCCC1C1=CC=CN=C1", "output": "The molecule is an N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It is a N-alkylpyrrolidine, a pyridine alkaloid and a pyrrolidine alkaloid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1", "output": "The molecule is a metabolite of the soy isoflavone daidzein by intestinal bacteria in approximately 80-90% of persons. Studies suggest beneficial health effects associated with daidzein-metabolizing phenotypes, and there is some small association between ODMA production and some phenotypes. Few dietary factors are associated with daidzein-metabolizing phenotypes. However, it remains unclear why some, but not all, persons harbor ODMA-producing bacteria. ODMA production is inversely associated with age, height, weight, and body mass index. In addition, Asians are less likely than whites to be ODMA producers, and former smokers were more likely than never smokers to be ODMA producers. Investigators have attempted to identify the bacteria involved in ODMA production, and several candidate bacteria were associated, but not definitely identified. ODMA production is correlated with the abundance of methanogens, indicating that the metabolic fate of daidzein may be related to intestinal H(2) metabolism.  (A3192, A3193).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCCC/C=C/C(=O)[O-])O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O", "output": "The molecule is conjugate base of ascr#3 It is a conjugate base of an ascr#3.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC[C@@H](C)C=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a 26-oxo steroid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding aldehyde. It is a 7-oxo steroid, a cholestanoid, a 26-oxo steroid, an oxysterol, a 3beta-sterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "output": "The molecule is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of arachidonic acid. It has a role as an antibacterial agent and a mouse metabolite. It is functionally related to an arachidonic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCN", "output": "The molecule is a primary aliphatic amine that is n-pentane in which a hydrogen of one of the methyl groups is replaced by an amino group. A water-soluble liquid with boiling point 104℃, it is a strong irritant.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C", "output": "The molecule is an orally available, alkyl phospholipid that is used in the treatment of both cutaneous and visceral leishmaniasis. Miltefosine therapy is often accompanied by transient mild-to-moderate serum aminotransferase elevations during the first 1 or 2 weeks of treatment, but has not been implicated in cases of clinically apparent liver injury with jaundice.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O", "output": "The molecule is often attached to a Cer aglycon.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CN=CC=C1C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(=O)C1=CC=CO1)[C@@H]2OC(C)=O)[C@]4(C)O", "output": "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.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(CN)=CC=C1O", "output": "The molecule is an aralkylamino compound. It is functionally related to a vanillyl alcohol. It is a conjugate base of a vanillylamine(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCSP(=O)(OCC)SCCC", "output": "The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an antinematodal drug.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)(O)OP(=O)(O)O", "output": "The molecule is a decaprenyl diphosphate having (Z)-stereochemistry about all but one of the double bonds. It is a conjugate acid of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC([C@@H]2OC3=C(OC)C=C(/C=C/C(=O)[O-])C=C3[C@H]2CO)=CC=C1O", "output": "The molecule is a monocarboxylic acid anion that is the conjugate base of glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2R,3S)-glycosmisic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)NCCCC=O", "output": "The molecule is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a butanal.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C([C@H]2N[C@H](C(=O)O)CC3=C2NC2=CC=CC=C32)C=C1CN1CCN(C2=CC=CC=C2F)CC1", "output": "The molecule is a member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid in which one of the methylene protons at position 1 has been replaced by a 3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl group. It has a role as a nicotinic acid adenine dinucleotide phosphate receptor antagonist. It is a member of beta-carbolines, an alpha-amino acid, a monomethoxybenzene, a member of monofluorobenzenes and a N-arylpiperazine.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "output": "The molecule is a dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has a role as a metabolite. It is a bile acid and a dihydroxy-5beta-cholanic acid. It derives from a deoxycholic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN[C@H]1C(=O)N[C@@H]2CC3=CC=C(C=C3)OC3=CC4=CC(=C3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)OC3=CC=C(C=C3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)C2=C(Cl)C(O)=CC(=C2)OC2=C(O)C=CC1=C2)C1=CC=C(O)C(=C1)C1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C(O)C=C1[C@@H](C(=O)NCCCN(C)C)NC3=O", "output": "The molecule is a semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a carbohydrate acid derivative, a monosaccharide derivative, a glycopeptide and a semisynthetic derivative.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)O", "output": "The molecule is a carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. It is functionally related to a (R)-pantoic acid. It is a conjugate acid of a (R)-4-phosphonatopantoate(3-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(O)=CC=C3[C@H]1CC2", "output": "The molecule is a 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone. It has a role as an estrogen. It is a 3-hydroxy steroid, a member of phenols and a phenolic steroid. It derives from a hydride of an estrane.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC(C)(O)CC/C=C(\\C)CCC=C(C)C", "output": "The molecule is a farnesane sesquiterpenoid that is dodeca-1,6,10-triene which carries methyl groups at positions 3, 7 and 11 and a hydroxy group at position 3. It is a natural product that is present in various flowers and plants with a floral odor. Chemically, it exists in two geometric isomers, trans and cis forms. It is widely used in cosmetics (e.g. shampoos and perfumes), in non-cosmetic products (e.g. detergents and cleansers) and also as a food flavoring agent. It has a role as a flavouring agent, a cosmetic, a pheromone, a neuroprotective agent, an antifungal agent, an anti-inflammatory agent, an antihypertensive agent, an antioxidant, a volatile oil component, an insect attractant and a herbicide. It is a farnesane sesquiterpenoid, a tertiary allylic alcohol and a volatile organic compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC(C(=C2C=CC(=NC3=CC=C(S(=O)(=O)O)C=C3)C=C2)C2=CC=C(NC3=CC=C(S(=O)(=O)O)C=C3)C=C2)=CC(S(=O)(=O)O)=C1N", "output": "The molecule is an amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is an organosulfonic acid, a ketimine and an amino sulfonic acid. It is a conjugate acid of a NSC 56820(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@H]1O", "output": "The molecule is a D-mannofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-mannofuranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O", "output": "The molecule is any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a prenylquinone and a member of 1,4-benzoquinones. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O", "output": "The molecule is the triphosphate salt of cordycepin, a purine nucleoside antimetabolite and antibiotic isolated from the fungus Cordyceps militaris with potential antineoplastic, antioxidant, and anti-inflammatory activities. Cordycepin is an inhibitor of polyadenylation, activates AMP-activated protein kinase (AMPK), and reduces mammalian target of rapamycin (mTOR) signaling, which may result in both the induction of tumor cell apoptosis and a decrease in tumor cell proliferation. mTOR, a serine/threonine kinase belonging to the phosphatidylinositol 3-kinase (PI3K)-related kinase (PIKK) family, plays an important role in the PI3K/AKT/mTOR signaling pathway that regulates cell growth and proliferation, and its expression or activity is frequently dysregulated in human cancers.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O", "output": "The molecule is an argininium(2+). It is a conjugate acid of a D-argininium(1+). It is an enantiomer of a L-argininium(2+).", "task": "molecule_captioning", "split": "dev"}
{"input": "ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl", "output": "The molecule is a cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has a role as a GABA-gated chloride channel antagonist, an agrochemical, an antibacterial agent, a persistent organic pollutant and an antifungal agent. It derives from a hydride of a 1H-indene.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isomyristic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is functionally related to an isomyristic acid. It is a conjugate acid of an isomyristoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O", "output": "The molecule is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(OC5OC(CO)C(O)C(O)C5O)C=CC=C43)C2=C1", "output": "The molecule is anthraquinone glycosides found in senna plant, usually referring to the sennosides A and B, with laxative activity. Sennosides act on and irritate the lining of the intestine wall, thereby causing increased intestinal muscle contractions leading to vigorous bowel movement.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO/N=C/C2=CC=C(F)C=C2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1", "output": "The molecule is a radiopharmaceutical compound of a small synthetic cyclic peptide containing an RGD-sequence (Arg-Gly-Asp) labeled with the positron-emitting isotope fluorine F 18 that may be used to selectively image tumor cells and tumor vasculature by PET imaging. The RGD motif of fluciclatide F 18 selectively binds to the alphaVbeta3 integrin receptor, commonly upregulated on the surfaces of tumor cells and endothelial cells of tumor vasculature. This agent may be of use in visualizing and quantifying the development of tumor vascularity in response to antiangiogenic agents.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])[O-]", "output": "The molecule is an organophosphate oxoanion that is the trianion of ditrans,polycis-tetradecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-tetradecaprenyl diphosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCC)NC(C)=O", "output": "The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It is functionally related to a hexadecanoic acid and a N-acetylsphingosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=C(NC(=O)C2(C3=CC=C4OC(F)(F)OC4=C3)CC2)N=C1C1=CC=CC(C(=O)O)=C1", "output": "The molecule is as a Cytochrome P450 3A Inducer, and Cytochrome P450 2B6 Inducer, and Cytochrome P450 2C8 Inducer, and Cytochrome P450 2C9 Inducer, and Cytochrome P450 2C19 Inducer, and Cytochrome P450 2C8 Inhibitor, and Cytochrome P450 2C9 Inhibitor, and P-Glycoprotein Inducer, and P-Glycoprotein Inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1C(O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O", "output": "The molecule is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. It is a member of acetamides, an amino trisaccharide, a glucosamine oligosaccharide and a partially-defined glycan. It is functionally related to a D-Galp-(1->4)-D-GlcpNAc.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Mn]", "output": "The molecule is naturally occurring in the environment. Manganese is essential for normal physiologic functioning in humans and animals, and exposure to low levels of manganese in the diet is considered to be nutritionally essential in humans. Chronic (long-term) exposure to high levels of manganese by inhalation in humans may result in central nervous system (CNS) effects. Visual reaction time, hand steadiness, and eye- hand coordination were affected in chronically-exposed workers. A syndrome named manganism may result from chronic exposure to higher levels; manganism is characterized by feelings of weakness and lethargy, tremors, a mask-like face, and psychological disturbances. Respiratory effects have also been noted in workers chronically exposed to manganese bearing particles by inhalation.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(O)=CC=C2CC2=C1NC(=O)NC2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]", "output": "The molecule is tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions. It is a conjugate base of a 1,5-dihydrocoenzyme F420.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C", "output": "The molecule is a 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has a role as an anabolic agent. It is a tertiary alcohol and a 17beta-hydroxy steroid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. It has a role as a coral metabolite. It is a cholestanoid, a steroid ester and a 3-oxo-Delta(1) steroid. It derives from a hydride of a 5alpha-cholestane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OCC1=COC(OC(=O)C(OC(C)=O)C(C)C)C2C1=CC(OC(=O)CC(C)C)C21CO1", "output": "The molecule is an organooxygen compound. It is functionally related to a tetracarboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12", "output": "The molecule is a glycosyloxyflavone that is luteolin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl entity attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It is functionally related to a luteolin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", "output": "The molecule is conjugate base of biotin arising from deprotonation of the carboxy group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a monocarboxylic acid anion and a vitamin B7. It is a conjugate base of a biotin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylnonanoyl-CoA; major species at pH 7.3. It is a medium-chain fatty acyl-CoA(4-) and a methyl-branched fatty acyl-CoA(4-). It is functionally related to a 3-methylnonanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylnonanoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(OC2=CC(N(C)CCOC3=CC=C(CC4SC(=O)NC4=O)C=C3)=NC=N2)C=C1", "output": "The molecule is an antidiabetic medication from the thiazolidinedione class of drugs. It primarily functions as an insulin sensitizer by binding and activating Peroxisome Proliferator-Activated Receptors (PPAR) gamma within fat cells. By activating PPAR-gamma and promoting the binding of insulin at fat cells, lobeglitazone thereby has been shown to reduce blood sugar levels, lower hemoglobain A1C (HbA1C) levels, and improve lipid and liver profiles. Unlike [DB01132], which is a dual PPAR agonist at PPAR-alpha and PPAR-gamma, Lobeglitazone is a pure PPAR-alpha agonist.   Lobeglitazone was approved by the Ministry of Food and Drug Safety (South Korea) in 2013, and is being monitored by postmarketing surveillance until 2019. Lobeglitazone is not approved for use by either the Food and Drug Administration (USA), Health Canada, or by the European Medicines Agency for use in the management of diabetes.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=CC=C1OC1=C(OC)N=C(C2=CC=NC=C2)N=C1NS(=O)(=O)C1=CC=C(C)C=N1", "output": "The molecule is a potent and highly selective ET[A] receptor blocker and is clinically investigated in diabetic nephropathy. This study was designed to evaluate whether avosentan influences the pharmacokinetics of steroid oral contraceptives.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O", "output": "The molecule is a tripeptide composed of two L-alanyl and an L-aspartic acid residue joined in sequence. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](C)O[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O", "output": "The molecule is a branched amino pentasaccharide consisting of three alpha-L-rhamnose residues [linked sequentially (1->3) and (1->2); one at the reducing end] and two N-acetyl beta-D-glucosaminyl residues [one linked (1->3) to the reducing-end rhamnose and the other linked (1->3) to the non-reducing-end rhamnose].", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-hydroxytetracosanoic acid. It is a conjugate acid of a 3-hydroxytetracosanoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)[C@H]1NCC[C@@H]1O", "output": "The molecule is the (3S)-trans-diastereomer of 3-hydroxy-L-proline. It has a role as a metabolite. It is a tautomer of a trans-3-hydroxy-L-proline zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Cr]", "output": "The molecule is a naturally occurring element found in rocks, animals, plants, soil, and in volcanic dust and gases. Chromium is present in the environment in several different forms. The most common forms are chromium(0), chromium(III), and chromium(VI). No taste or odor is associated with chromium compounds. Chromium(III) occurs naturally in the environment and is an essential nutrient. Chromium(VI) and chromium(0) are generally produced by industrial processes. The metal chromium, which is the chromium(0) form, is used for making steel. Chromium(VI) and chromium(III) are used for chrome plating, dyes and pigments, leather tanning, and wood preserving.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O", "output": "The molecule is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It is functionally related to an alpha-D-galactofuranose and a N-acetyl-beta-D-glucosamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CC[C@H](O)[C@H]([NH3+])C(=O)[O-]", "output": "The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-ornithine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-ornithine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C", "output": "The molecule is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H](CC1=CC=CC=C1)[NH+](C)CC1=CC=CC=C1;[Cl-]", "output": "The molecule is the hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has a role as an adrenergic uptake inhibitor, an appetite depressant, a dopamine uptake inhibitor and a sympathomimetic agent. It contains a benzphetamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC(Cl)=CC=C1O", "output": "The molecule is used for the treatment of most tapeworm infections. Helminths (worms) are multicellular organisms that infect very large numbers of humans and cause a broad range of diseases. Over 1 billion people are infected with intestinal nematodes, and many millions are infected with filarial nematodes, flukes, and tapeworms. They are an even greater problem in domestic animals.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1=CC=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)[C@@H]2C1=C(O)C=C2O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)CC2=C1O", "output": "The molecule is a ring assembly composed of fisetinidol and gallocatechin units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin and a ring assembly. It is functionally related to a fisetinidol and a (+)-gallocatechin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCC(=C2C3=CC=CC=C3CCC3=CC=CN=C23)CC1", "output": "The molecule are mediated through activation of H1- receptor sites and thereby reduce the intensity of allergic reactions and tissue injury response involving histamine release.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(OC5OC(CO)C(O)C(O)C5O)C=CC=C43)C2=C1", "output": "The molecule is a medication used to treat constipation and empty the large intestine before surgery. The medication is taken by mouth or via the rectum. It typically begins working in minutes when given by rectum and within twelve hours when given by mouth. It is a weaker laxative than bisacodyl or castor oil. Sennoside A, one of the sennosides present in the laxative medication, has recently proven effective in inhibiting the ribonuclease H (RNase H) activity of human immunodeficiency virus (HIV) reverse transcriptase.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCC[C@H](O)/C=C\\C=C\\CC[C@H](O)C/C=C\\CCCCC(O)(O)O", "output": "The molecule is a leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a steroid sulfate that is 5alpha-ergostane substituted by sulfate groups at positions 2, 3 and 6 (the (2beta,3alpha,6alpha stereoisomer). It has a role as an anti-HIV-1 agent, an anti-HIV-2 agent and a metabolite. It is a conjugate acid of a halistanol sulfate G(3-). It derives from a hydride of a 5alpha-ergostane.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Rb+]", "output": "The molecule is a Radioactive Diagnostic Agent. The mechanism of action of it is as a Radiopharmaceutical Activity.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN(C)CC(=O)O", "output": "The molecule is an N-methylglycine that is glycine carrying two N-methyl substituents. It has a role as a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a N-methyl-amino acid and a member of N-methylglycines. It is a tautomer of a N,N-dimethylglycine zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CN(P(=O)(OC[C@@H]5CN(P(=O)(OC[C@@H]6CN(P(=O)(OC[C@@H]7CN(P(=O)(OC[C@@H]8CN(P(=O)(OC[C@@H]9CN(P(=O)(OC[C@@H]%10CN(P(=O)(OC[C@@H]%11CN(P(=O)(OC[C@@H]%12CN(P(=O)(OC[C@@H]%13CN(P(=O)(OC[C@@H]%14CN(P(=O)(OC[C@@H]%15CN(P(=O)(OC[C@@H]%16CN(P(=O)(OC[C@@H]%17CN(P(=O)(OC[C@@H]%18CN(P(=O)(OC[C@@H]%19CN(P(=O)(OC[C@@H]%20CNC[C@H](N%21C=CC(N)=NC%21=O)O%20)N(C)C)C[C@H](N%20C=C(C)C(=O)NC%20=O)O%19)N(C)C)C[C@H](N%19C=C(C)C(=O)NC%19=O)O%18)N(C)C)C[C@H](N%18C=NC%19=C%18N=C(N)NC%19=O)O%17)N(C)C)C[C@H](N%17C=C(C)C(=O)NC%17=O)O%16)N(C)C)C[C@H](N%16C=NC%17=C%16N=C(N)NC%17=O)O%15)N(C)C)C[C@H](N%15C=NC%16=C%15N=C(N)NC%16=O)O%14)N(C)C)C[C@H](N%14C=NC%15=C(N)N=CN=C%15%14)O%13)N(C)C)C[C@H](N%13C=NC%14=C(N)N=CN=C%14%13)O%12)N(C)C)C[C@H](N%12C=NC%13=C%12N=C(N)NC%13=O)O%11)N(C)C)C[C@H](N%11C=C(C)C(=O)NC%11=O)O%10)N(C)C)C[C@H](N%10C=CC(N)=NC%10=O)O9)N(C)C)C[C@H](N9C=C(C)C(=O)NC9=O)O8)N(C)C)C[C@H](N8C=C(C)C(=O)NC8=O)O7)N(C)C)C[C@H](N7C=NC8=C7N=C(N)NC8=O)O6)N(C)C)C[C@H](N6C=NC7=C6N=C(N)NC7=O)O5)N(C)C)C[C@H](N5C=CC(N)=NC5=O)O4)N(C)C)C[C@H](N4C=CC(N)=NC4=O)O3)N(C)C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](CO)O[C@@H](N5C=CC(N)=NC5=O)C4)O[C@@H](N4C=CC(N)=NC4=O)C3)O2)C(=O)NC1=O", "output": "The molecule is a synthetic antisense oligonucleotide designed to cause skipping of abnormal exons in the synthesis of the dystrophin gene and that is used to treat Duchenne muscular dystrophy. Viltolarsen has not been reported to cause ALT elevations during therapy and has not been linked to instances of acute liver injury with symptoms and jaundice.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCC[C@H](O)/C=C\\C=C\\CC[C@H](O)C/C=C\\CCCCC(O)(O)O", "output": "The molecule is a leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is functionally related to a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C2=C(OC)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1O", "output": "The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It is functionally related to a flavone.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C(C2=CC=C(Cl)C=C2Cl)=COC2=CC(O)=CC=C12", "output": "The molecule is a member of the class of 7-hydroxyisoflavones that is 3-phenyl-4H-chromen-4-one which is substituted by a hydroxy group at position 7 and chloro groups at positions 2' and 4'. It is a SIRT1 activator. It is a member of 7-hydroxyisoflavones and a dichlorobenzene.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=CC(N2CCN(C3=NC4=C(F)C=CC=C4[C@H](CC(=O)O)N3C3=CC(C(F)(F)F)=CC=C3OC)CC2)=C1", "output": "The molecule is an orally bioavailable, non-nucleoside, 3,4-dihydroquinazolinyl acetic acid and inhibitor of the pUL56 subunit of the viral terminase complex of cytomegalovirus (CMV), with potential CMV-specific antiviral activity. Upon oral administration, letermovir binds to the pUL56 subunit of the viral terminase complex of CMV and prevents the cleavage of concatemeric DNA into monomeric genome length DNA. As this agent interferes with viral DNA processing and subsequent viral DNA packaging into procapsids, CMV replication is blocked and CMV infection is prevented.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O", "output": "The molecule is the L-enantiomer of lanthionine. It is a lanthionine, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a L-lanthionine dizwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)O)OO)OO", "output": "The molecule is a docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a hydroperoxy fatty acid, a lipid hydroperoxide, a docosanoid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "N#CC1=CC=C(OC2=CC=C3B(O)OCC3=C2)C=C1", "output": "The molecule is a Phosphodiesterase 4 Inhibitor. The mechanism of action of it is as a Phosphodiesterase 4 Inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@H](CCl)C(=O)O", "output": "The molecule is a 3-chloroalanine that has S configutation at the chiral centre. It has a role as an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a D-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-L-alanine. It is a tautomer of a 3-chloro-D-alanine zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C[C@]1(O)CC(NC=O)=CC1=O", "output": "The molecule is an alicyclic ketone which is 3-oxocyclopent-1-ene substituted by a formamido group at position 1 as well as vinyl and hydroxy groups at position 4. It is isolated from a marine derived fungus Myrothecium sp. and acts as an inhibitor of tyrosinase enzyme (EC 1.14.18.1). It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of formamides, a tertiary alcohol, an alicyclic ketone and a tertiary alpha-hydroxy ketone.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCC/C=C\\C/C=C\\CC1OC1C/C=C\\CCCCCO", "output": "The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O", "output": "The molecule is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has a role as a human metabolite. It is functionally related to a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(CN(C)C[C@@H]2OC3=CC=C(NC(=O)CCN4CCOCC4)C=C3C(=O)N([C@H](C)CO)C[C@H]2C)C=C1", "output": "The molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to a beta-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCCNCCCC(=O)O", "output": "The molecule is an organooxygen compound and an organonitrogen compound. It is functionally related to a gamma-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@@]1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=CC=C4C=C3CN1C2=O", "output": "The molecule is an alkaloid isolated from the stem wood of the Chinese tree, Camptotheca acuminata. This compound selectively inhibits the nuclear enzyme DNA topoisomerase, type I. Several semisynthetic analogs of camptothecin have demonstrated antitumor activity.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=S(=O)(O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O", "output": "The molecule is the N-sulfoglucosamine formed by sulfating the amino group of D-glucosamine. It is a conjugate acid of a N-sulfo-D-glucosamine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])CCC1=CN=CN1", "output": "The molecule is an imidazolyl carboxylic acid anion that is the conjugate base of dihydrourocanic acid, obtained by deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a dihydrourocanic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC(=O)CCC(=O)O", "output": "The molecule is a Porphyrin Precursor and Optical Imaging Agent. The mechanism of action of it is as a Fluorescence Contrast Activity.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC", "output": "The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It is functionally related to an Ins-1-P-Cer(t20:0/2,3-OH-24:0).", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCC(=C2C3=CC=CC=C3CCC3=CC=CN=C23)CC1", "output": "The molecule is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is an acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O", "output": "The molecule is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "output": "The molecule is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It is functionally related to a zebularine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCNCC3)C=C21", "output": "The molecule is a quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. It has a role as an antibacterial drug, a DNA synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone, a quinolone antibiotic and a fluoroquinolone antibiotic.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])[C@@H]1CCC[NH2+]C1", "output": "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.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(C)N1N=C(C2=CC=C(Cl)C=C2)C2=C(N)N=CN=C21", "output": "The molecule is a member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It is a potent ATP-competitive inhibitor of the Src family of protein tyrosine kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a beta-adrenergic antagonist and a geroprotector. It is a pyrazolopyrimidine, an aromatic amine and a member of monochlorobenzenes.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1CNCCC2=CC=C(Cl)C=C21", "output": "The molecule is a Serotonin-2c Receptor Agonist. The mechanism of action of it is as a Serotonin 2c Receptor Agonist, and Cytochrome P450 2D6 Inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC1=C(Cl)C=NC=C1Cl)C1=CC=C(OC(F)F)C(OCC2CC2)=C1", "output": "The molecule is a Phosphodiesterase 4 Inhibitor. The mechanism of action of it is as a Phosphodiesterase 4 Inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1=CC2=C(C=C1O)CN(C(=S)NCCC1=CC=C(Cl)C=C1)CCC2", "output": "The molecule is a benzazepine that is 2,3,4,5-tetrahydro-1H-2-benzazepine which is substituted by hydroxy groups at positions 7 and 8 and on the nitrogen atom by a 2-(p-chlorophenyl)ethylaminothiocarbonyl group. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist. It has a role as a capsaicin receptor antagonist. It is a member of catechols, a member of thioureas, a benzazepine and a member of monochlorobenzenes.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(C2COC3C=C(O)C=C(O)C3C2=O)C=CC(O)=C1CC=C(C)C", "output": "The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy substituent at position 2' and a prenyl group at position 3'. It has a role as an antimicrobial agent, a cyclooxygenase 1 inhibitor and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=C(O)C=CC=C1/C=C/C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1", "output": "The molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 6 and a 2-phenylethenyl group at position 2 which in turn is attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a monosaccharide derivative and a beta-D-glucoside.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCOC(=O)/C=C/I", "output": "The molecule is an olefinic compound. It is functionally related to an acrylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=C(C2=CNC3=CC=CC=C23)C(C2=CNC3=CC=CC=C23)=C(C(=O)O)N1", "output": "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-).", "task": "molecule_captioning", "split": "dev"}
{"input": "ON1C=CC=CC1=S", "output": "The molecule is a fungistatic and antimicrobial derivative of aspergillic acid. Although the exact mechanism of action remains to be fully elucidated, pyrithione appears to interfere with membrane transport ultimately leading to a loss of metabolic control.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC(=O)CC(=O)[O-]", "output": "The molecule is a 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxodecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=C(C)C(C(=O)O)=C(O)C(C)=C1O", "output": "The molecule is a member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5. It has a role as an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3,5-dimethylorsellinate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1C2=CC=CC=C2CN1NC(=O)C1=CC=C(Cl)C(S(N)(=O)=O)=C1", "output": "The molecule is a sulfamoylbenzoic acid-based agent and indapamide analog, with diuretic activity. Zidapamide, formerly known as isodapamide, acts in a similar manner as the thiazide-like diuretic indapamide. This agent has never been marketed.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCNC(=O)[C@H](CS)NC(=O)CC1=CC=CS1", "output": "The molecule is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-cysteine derivative.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=CC=NC=C1N", "output": "The molecule is a Potassium Channel Blocker. The mechanism of action of it is as a Potassium Channel Antagonist.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)/C=C\\C1=CC=C(O)C=C1", "output": "The molecule is the cis-form of 4-coumaric acid. It is a conjugate acid of a cis-4-coumarate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC1=CC(OC)=C(C(=O)NC2CCN(CC3=CC=CC=C3)C2C)C=C1Cl", "output": "The molecule is a benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is a N-alkylpyrrolidine, a member of benzamides, a tertiary amino compound and a member of monochlorobenzenes.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)C(C)CC/C(C)=C/CC/C(C)=C/CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C", "output": "The molecule is a triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a squalene.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@@]1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=C(O)C(CN(C)C)=C4C=C3CN1C2=O", "output": "The molecule is a semisynthetic derivative of camptothecin, a cytotoxic, quinoline-based alkaloid extracted from the Asian tree Camptotheca acuminata. Topotecan inhibits topoisomerase I activity by stabilizing the topoisomerase I-DNA covalent complexes during S phase of cell cycle, thereby inhibiting religation of topoisomerase I-mediated single-strand DNA breaks and producing potentially lethal double-strand DNA breaks when encountered by the DNA replication machinery.", "task": "molecule_captioning", "split": "dev"}
{"input": "CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O", "output": "The molecule is a dipeptide formed from L-phenylalanine and L-methionine residues. It has a role as a metabolite. It is a tautomer of a Phe-Met zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C2C=CC(C)(C)OC2=C1", "output": "The molecule is a member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2. It has a role as a member of precocenes and a plant metabolite. It is a member of chromenes and an aromatic ether.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@]12CC[C@H]3C(=CCC4=CC(O)=CC=C43)[C@@H]1CC[C@@H]2O", "output": "The molecule is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol. It has a role as a metabolite. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It is functionally related to an androstane.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=C(N=NC2=CC=C(C3=CC=C(N=NC4=CC(S(=O)(=O)[O-])=C5C=CC=CC5=C4O)C=C3)C=C2)C=C(S(=O)(=O)[O-])C2=CC=CC=C12", "output": "The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Congo corinth (acid form). It is a conjugate base of a Congo corinth (acid form).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCC[C@H](O)C(=O)[O-]", "output": "The molecule is the S-enantiomer of 2-hydroxypalmitate. It is a conjugate base of a (S)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (R)-2-hydroxyhexadecanoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O", "output": "The molecule is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. It is a penicillin and a penicillin allergen. It derives from an ampicillin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)S(=O)(=O)N1C(N)=NC2=CC=C(/C(=N/O)C3=CC=CC=C3)C=C21", "output": "The molecule is a substituted benzimidazole derivative with activity against rhinoviruses and enteroviruses. Enviroxime is a kinase inhibitor that targets viral protein 3A and 3AB, which are involved in viral RNA replication complex formation, thereby resulting in suppression of viral replication.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCC#CC1=CC=C2C(=C1)O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O", "output": "The molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H]1O", "output": "The molecule is a D-allofuranose. It is an enantiomer of an alpha-L-allofuranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])O[C@H]3[C@@H](O)[C@H](N4C=NC5=C(N)N=CN=C54)O[C@@H]3COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1", "output": "The molecule is a dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C(CCCC(=O)O)=NC2=CC(N(CCCl)CCCl)=CC=C21", "output": "The molecule is a parenterally administered alkylating agent used alone and in combination with other antineoplastic agents in the treatment of chronic lymphocytic leukemia and refractory forms of non-Hodgkin lymphoma. Bendamustine therapy is associated with minor transient serum enzyme elevations during treatment and to rare instances of clinically apparent liver injury, with jaundice generally arising as a part of a generalized hypersensitivity syndrome. Bendamustine also has potent immunosuppressive activity and can cause reactivation of chronic hepatitis B that can be severe and even fatal.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCC(O)CCCC(=O)O", "output": "The molecule is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) in which one of the hydrogens at position 5 has been replaced by a hydroxy group. It is a conjugate acid of a 5-hydroxyoctadecanoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "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.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C(=O)CC(=O)O", "output": "The molecule is a branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. It is a branched-chain fatty acid and a 3-oxo fatty acid. It is functionally related to a valeric acid. It is a conjugate acid of a 4-methyl-3-oxopentanoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC(C)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1OC(=O)C=C(C)C", "output": "The molecule is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It derives from a dinoseb.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O", "output": "The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has a role as an antibacterial agent, a platelet aggregation inhibitor and a metabolite. It is a polyphenol and a member of chalcones. It is functionally related to a trans-chalcone.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C(CN(C)C)C2(O)CCCCC2)C=C1", "output": "The molecule is a Serotonin and Norepinephrine Reuptake Inhibitor. The mechanism of action of it is as a Norepinephrine Uptake Inhibitor, and Serotonin Uptake Inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC([NH3+])(CO)C(=O)[O-]", "output": "The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3 It is a tautomer of a 2-methyl-DL-serine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC(=O)NCCO", "output": "The molecule is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a dodecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC", "output": "The molecule is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O", "output": "The molecule is a dicarboxylic acid monoester(1-) that is the conjugate base of 6-O-malonyl-trans-rhaponticin, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a 6-O-malonyl-trans-rhaponticin.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC([C@H](O)[C@@H](CO)OC2=C(OC)C=C([C@@H]3OC4=C(OC)C=C(C=O)C=C4[C@H]3CO)C=C2OC)=CC=C1O", "output": "The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, an aldehyde, a primary alcohol, a secondary alcohol and a member of guaiacols.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "FC1=CC=C(C(OCCN2CCN(CCCC3=CC=CC=C3)CC2)C2=CC=C(F)C=C2)C=C1", "output": "The molecule is an N-alkylpiperazine that consists of piperazine bearing 2-bis(4-fluorophenyl)methoxy]ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an organofluorine compound, a tertiary amino compound and an ether. It is a conjugate base of a vanoxerine(2+).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)O", "output": "The molecule is a prostaglandins E. It is functionally related to a prostaglandin E2. It is a conjugate acid of a 15-dehydro-prostaglandin E2(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCOC1=CC=CC=C1CNC(=O)CCNS(=O)(=O)C1=CC=C2NC(=O)OC2=C1", "output": "The molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](COP(=O)(O)OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](COP(=O)(O)OCCCCCN)O[C@H](O[C@H](CO)C(=O)O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)O[C@H](O[C@H](CO)C(=O)O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O", "output": "The molecule is a tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. It is a tetrasaccharide derivative and a carbohydrate phosphate. It is functionally related to a D-glyceric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "output": "The molecule is a cholestanoid that is 5beta-cholestan-26-al substituted by hydroxy groups at positions 3, 7 and 12 respectively. It has a role as a human metabolite. It is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-oxo steroid, a cholestanoid and a steroid aldehyde. It derives from a hydride of a 5beta-cholestane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC", "output": "The molecule is a glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from a D-glucopyranuronic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC", "output": "The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It is functionally related to a (13Z,16Z)-docosadienoic acid and a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12", "output": "The molecule is a triterpenoid. It has a role as a metabolite. It derives from a hydride of a lupane.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=CC=NC=C1N", "output": "The molecule is an organic compound derived from pyridine with potassium channel inhibition activity. Amifampridine inhibits potassium channel efflux, increasing the duration of the action potential, which results in an increase in the duration of calcium channel opening and enhanced acetylcholine (ACh) release. Increased ACh availability at the motor end plate allows muscles to contract.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C[C@H](O)/C=C\\C=C\\C=C\\[C@H](O)C/C=C\\CCCCCC(=O)[O-]", "output": "The molecule is a docosanoid anion that is the conjugate base of (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a docosanoid anion. It is a conjugate base of a (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)N[C@@H](CCC(=O)O)C(=O)O", "output": "The molecule is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a marine metabolite. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN=C(NCCCN(C)C)C2=C1NC1=CC=C3C=C(O)C=CC3=C12", "output": "The molecule is a benzopyridoindole derivative with antineoplastic property. Intoplicine inhibits activities of both topoisomerase I and II via intercalating DNA helix, thereby hindering the movements of enzymes along DNA molecules during DNA transcription and replication, respectively. Furthermore, this agent stabilizes DNA-enzyme complexes during unwinding processes by both topoisomerases, leading to double- and single-stranded DNA breaks. Consequently, these effects bring about cell growth inhibition and apoptosis of tumor cells.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C2=C(N=C(N)NC2=O)NCC1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C=C1", "output": "The molecule is a dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 5-methyltetrahydrofolic acid; major species at pH 7.3. It is a 5-methyltetrahydrofolate and a dicarboxylic acid dianion. It is functionally related to a 5,6,7,8-tetrahydrofolate(2-). It is a conjugate base of a 5-methyltetrahydrofolic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1O[C@@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O", "output": "The molecule is a glycosylgalactose consisting of a D-glucopyranose residue and a beta-D-galactopyranose residue joined in sequence by a (1->2) glycosidic bond. It is functionally related to a beta-D-galactose and a D-glucopyranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)C(=O)NC1=O", "output": "The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dTMP(-).", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1", "output": "The molecule is dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a GDP-D-glycero-alpha-D-manno-heptose.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(OC(=O)N(CC(=O)O)CC2=CC=C(OCCC3=C(C)OC(C4=CC=CC=C4)=N3)C=C2)C=C1", "output": "The molecule is a dual peroxisome proliferator-activated receptor (PPAR) agonist, with hypoglycemic activity. Muraglitazar causes an increase in HDL-C levels, and a decrease in total cholesterol, apolipoprotein B, triglycerides and HbA1c. This agent is associated with an increased risk of adverse cardiovascular events and heart failure.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@]1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1", "output": "The molecule is a cytotoxic anthracycline antibiotic that is produced by Streptomyces peucetius var. carminatus (a biochemical mutant of Streptomyces peucetius var. caesius), and is active against P-388 murine leukemia. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of p-quinones, a member of tetracenequinones and a tertiary alcohol. It is a conjugate base of a 13-deoxycarminomycin(1+). It derives from a hydride of a tetracene.", "task": "molecule_captioning", "split": "dev"}
{"input": "Cl[Pd]Cl", "output": "The molecule is a palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has a role as a catalyst.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC(=O)CCC(=O)O", "output": "The molecule is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as a photosensitizing agent, an antineoplastic agent, a dermatologic drug, a prodrug, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a delta-amino acid and a 4-oxo monocarboxylic acid. It derives from a 4-oxopentanoic acid. It is a conjugate base of a 5-ammoniolevulinic acid. It is a conjugate acid of a 5-aminolevulinate. It is a tautomer of a 5-ammoniolevulinate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OC[C@H]1O[C@@H](N2N=CC(=O)NC2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O", "output": "The molecule is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It derives from a 6-azauridine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC/C=C\\CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a sphingomyelin 36:3 in which the fatty acyl and sphingoid portions are specified as oleoyl and (4E,14Z)-sphingadienine respectively. It is functionally related to an oleic acid and a sphinga-4E,14Z-dienine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC(N=NC2=CC=C([O-])C(C(=O)O)=C2)=CC=C1[O-];[Na+];[Na+]", "output": "The molecule is an organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical It has a role as a non-steroidal anti-inflammatory drug and a prodrug. It contains an olsalazine(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C[C@H](O)/C=C/C=C\\C=CC=C[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)C/C=C\\CCC(=O)[O-]", "output": "The molecule is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC[C@@H](NC(=O)C1=CC=C(C2=NC([C@H]3CC[C@H](O)[C@@H](F)C3)=CN=C2N)C=C1F)C1=CC(F)=CC(Br)=C1", "output": "The molecule is an orally available inhibitor of extracellular signal-regulated kinase (ERK), with potential antineoplastic activity. Upon oral administration, rineterkib binds to and inhibits ERK, thereby preventing the activation of ERK-mediated signal transduction pathways. This results in the inhibition of ERK-dependent tumor cell proliferation and survival. The mitogen-activated protein kinase (MAPK)/ERK pathway is upregulated in numerous tumor cell types and plays a key role in tumor cell proliferation, differentiation and survival.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=S(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "output": "The molecule appears as an off-white powdered solid with an aromatic odor. Contact may irritate skin, eyes or mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(O)CCCCCCCCCCCCCCCCCCC(=O)[O-]", "output": "The molecule is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 20-hydroxyhenicosanoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It derives from a henicosanoate. It is a conjugate base of a 20-hydroxyhenicosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC/C=C/C/C=C/C=C/CCCCCCCC(=O)[O-]", "output": "The molecule is any octadecatrienoate having double bonds at positions 9, 11 and 14. It is a conjugate base of a 9,11,14-octadecatrienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "[O-]C1=CC=C(C2=C(O)[C@@H](O)C3=C(O)C=C(O)C=C3O2)C=C1O", "output": "The molecule is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucocyanidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucocyanidin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2", "output": "The molecule is a purine ribonucleoside 5'-diphosphate having 7-methyl-7,8-dihydroguanine as the nucleobase. It is a conjugate acid of a 7-methyl-7,8-dihydroguanosine-5'-diphosphate(3-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "output": "The molecule is a phosphatidylcholine O-38:6 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-38:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[C@]6(CO)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O", "output": "The molecule is a hexasaccharide that is verbascose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a hexasaccharide and a raffinose family oligosaccharide. It derives from a verbascose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC", "output": "The molecule is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxybehenoyl (2-hydroxydocosanoyl). It is functionally related to a 2-hydroxybehenic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+][C@@H](CC1=CC=C(O)C(I)=C1)C(=O)[O-]", "output": "The molecule is zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 3-iodo-L-tyrosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC", "output": "The molecule is a wax ester obtained by the formal condensation of hexadecan-1-ol with oleic acid. It derives from an oleic acid and a hexadecan-1-ol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO", "output": "The molecule is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. It is functionally related to an octaethylene glycol.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(N)=O;OO", "output": "The molecule is a mixture obtained by combining equimolar amounts of hydrogen peroxide and urea. It has a role as an oxidising agent, a reagent and a disinfectant. It contains a hydrogen peroxide and a urea.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(C)C(O)=C(C)C(O)=C1C(=O)/C=C/C1=CC=CC=C1", "output": "The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It is functionally related to a trans-chalcone.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is a UDP-L-iduronate(2-) in which the anomeric centre of the sugar component has beta-configuration; major species at pH 7.3.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C(N)C(C)C", "output": "The molecule is a primary aliphatic amine that is pentan-3-amine substituted by methyl groups at positions 2 and 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CCCCCC(=O)[O-]", "output": "The molecule is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OCCCCCCC(C)C", "output": "The molecule appears as a clear colorless liquid with a sweet ester odor. Less dense than water. Vapors heavier than air. Eye contact may cause irritation. Frequent or prolonged skin contact may cause irritation and dermatitis. Vapors irritate the eyes and respiratory tract and may cause headaches and dizziness. Vapors are anesthetic and may have other central nervous system effects. Vapors may also cause liver and kidney disorder. Ingestion of the liquid into the respiratory system may cause bronchopneumonia or pulmonary edema.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "output": "The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively. It is functionally related to an oleic acid and a heptadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)O2)C(=O)NC1=O", "output": "The molecule is a dTDP-sugar having beta-L-daunosamine as the sugar component. It has a role as a bacterial metabolite. It is functionally related to a daunosamine. It is a conjugate acid of a dTDP-beta-L-daunosamine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC[C@@H]1O[C@H]1[C@@H](O)/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]", "output": "The molecule is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13(S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=CCC1=CNC2=CC=C(O)C=C12", "output": "The molecule is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has a role as a mouse metabolite and a human metabolite. It is a member of hydroxyindoles and an indoleacetaldehyde.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O", "output": "The molecule is a glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol. It has a role as an antigen. It is a glycerophosphoinositol and a 1-acyl-sn-glycero-3-phospho-D-myo-inositol.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCC[C@H](O)/C=C\\C=C\\C=C\\C(=O)C/C=C\\CCCCCO", "output": "The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(O)C=CC2=C1OC1=CC(O)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C1C2=O", "output": "The molecule is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, a methoxy group at position 5 and a beta-D-glucopyranosyl residue at position 1 via a C-glycosyl linkage. It has a role as a plant metabolite. It is a member of xanthones, a C-glycosyl compound, a polyphenol and an aromatic ether.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=CC=C(C(F)(F)F)C=C1", "output": "The molecule is a substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. It has a role as a metabolite. It is a substituted aniline and a member of (trifluoromethyl)benzenes.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C(CCCC(=O)O)=NC2=CC(N(CCCl)CCCl)=CC=C21", "output": "The molecule is a nitrogen mustard drug indicated for use in the treatment of chronic lymphocytic leukemia (CLL) and indolent B-cell non-Hodgkin lymphoma (NHL) that has progressed during or within six months of treatment with rituximab or a rituximab-containing regimen.  Bendamustine is a bifunctional mechlorethamine derivative capable of forming electrophilic alkyl groups that covalently bond to other molecules. Through this function as an alkylating agent, bendamustine causes intra- and inter-strand crosslinks between DNA bases resulting in cell death.  It is active against both active and quiescent cells, although the exact mechanism of action is unknown.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCC1=CC(O)=C(C/C=C(\\C)CCC=C(C)C)C([O-])=C1C(=O)O", "output": "The molecule is a dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. It is functionally related to an olivetolate. It is a conjugate base of a cannabigerolic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C2=C(OC)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1O", "output": "The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO", "output": "The molecule is under investigation in clinical trial NCT03425539 (Efficacy and Safety of Lucerastat Oral Monotherapy in Adult Subjects With Fabry Disease).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=[NH+]C=C(CO)C(C=O)=C1O", "output": "The molecule is a pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a pyridinium ion and a vitamin B6. It is a conjugate acid of a pyridoxal.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "output": "The molecule is a bile acid anion and a cholanic acid anion. It has a role as a human metabolite. It is a conjugate base of a deoxycholic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)O", "output": "The molecule is a dipeptide formed from L-tryptophan and L-alanine residues. It has a role as a metabolite. It is functionally related to a L-tryptophan and a L-alanine.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C(CN(C)C)C2(O)CCCCC2)C=C1", "output": "The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of cyclohexanols, a tertiary alcohol, a tertiary amino compound and a monomethoxybenzene.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C", "output": "The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.", "task": "molecule_captioning", "split": "dev"}
{"input": "N#CC1=CC=C(OC2=CC=C(C(F)(F)[C@@](O)(CN3NC=NC3=S)C3=CC=C(F)C=C3F)N=C2)C=C1", "output": "The molecule is the (S)-enantiomer of fluoxytioconazole (thiol). It is an enantiomer of a (R)-fluoxytioconazole (thiol). It is a tautomer of a (S)-fluoxytioconazole (thione).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1CCC(C(=O)O)C1", "output": "The molecule is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3O[C@H](C)C(=O)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O", "output": "The molecule is a dTDP-sugar having 4-dehydro-6-deoxy-beta-D-gulose as the sugar component. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-beta-D-gulose(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCC[C@H]1C1=CNC(=O)C=C1", "output": "The molecule is a 6-hydroxynicotine. It is functionally related to a (S)-nicotine. It is a conjugate base of a (S)-6-hydroxynicotinium(1+). It is an enantiomer of a (R)-6-hydroxynicotine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC1=CC=C2N=C3C=CC(=[N+](C)C)C=C3SC2=C1", "output": "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'.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(OCCOC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", "output": "The molecule is a diester. It is functionally related to a trichloroacetic acid and an ethylene glycol.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](C[NH+]1CCCC1)C(=O)C1=CC=C(C(F)(F)F)C=C1", "output": "The molecule is a tertiary ammonium ion that is the conjugate acid of lanperisone resulting from the protonation of the pyrrolidine nitrogen. Major microspecies at pH 7.3. It is a conjugate acid of a lanperisone.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O", "output": "The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#34 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It is functionally related to an oscr#34 and a (3R)-3,19-dihydroxynonadecanoic acid. It is a conjugate acid of a bhos#34(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", "output": "The molecule is a sedoheptulose derivative and a ketoheptose phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a sedoheptulose. It is a conjugate acid of a sedoheptulose 1,7-bisphosphate(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@](N)(CC1=CNC2=CC=CC=C12)C(=O)O", "output": "The molecule is a radiopharmaceutical containing an analogue of tryptophan, alpha-methyltryptophan (AMT), labeled with carbon 11 (11C), used to measure serotonin synthesis in the human brain using positron emission tomography (PET). Upon administration and once it crosses the blood-brain barrier and into the cytoplasm of serotonergic neurons, carbon C 11 alpha-methyltryptophan acts as a substrate for the enzyme tryptophan hydroxylase and undergoes conversion to carbon C 11 alpha-methyl-5-hydroxytryptophan, also known as C 11 alpha-methyl-serotonin (AMS). C 11 AMS accumulates in serotonergic nerve terminals in proportion to the synthesis rate of serotonin because C 11 AMS cannot be broken down by the enzyme monoamine oxidase, and thus the synthesis rate of serotonin can be imaged using PET. C 11 AMT is not incorporated into proteins, nor are metabolites released into the blood pool, making C 11 AMT an excellent tracer for serotonin synthesis in vivo.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CCC(=O)N[C@@H](CS/C(CC1=CNC2=CC=CC=C12)=N/O)C(=O)NCC(=O)O)C(=O)O", "output": "The molecule is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a member of indoles, a glutathione conjugate and a N-hydroxyimidothioate. It is a conjugate acid of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O", "output": "The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It is functionally related to an oleic acid and a linoleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=C[C@@H]1C[C@H](C)[C@@H](COC2=CC=C3C=CC(=O)OC3=C2)[C@]1(C)CCC(=O)O", "output": "The molecule is a member of the class of coumarins that is 2H-chromen-2-one substituted by a [(1R,2R,3S,5S)-2-(2-carboxyethyl)-2,5-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopentyl]methoxy group at position 7. It is isolated from the roots of Ferula sinaica. It has a role as a plant metabolite and a geroprotector. It is an aromatic ether, a member of coumarins, a monocarboxylic acid, a sesquiterpene lactone and an olefinic compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(CC[C@H]([NH3+])C(=O)[O-])C(=O)C(=O)[O-]", "output": "The molecule is major microspecies at pH 7.3. It is an oxo carboxylic acid anion, a dicarboxylic acid dianion and an amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCN(C2=NC3=CC=CC=C3OC3=CC=C(Cl)C=C23)CC1", "output": "The molecule is a conventional antipsychotic used in the therapy of schizophrenia. Loxapine therapy is commonly associated with minor serum aminotransferase elevations and in very rare instances has been linked to clinically apparent acute liver injury.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)[C@H]1O[C@@H](OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O", "output": "The molecule is a glycosyloxyflavone and a monosaccharide sulfate that is the 8-O-beta-D-glucuronopyranoside-3''-O-sulfate derivative of hypolaetin. It has been isolated from the seeds of Theobroma grandiflorum and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone and a monosaccharide sulfate. It derives from a hypolaetin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCNC(=O)[C@@H](NC(=O)[C@H](N)C1=CC=C(O)C=C1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1", "output": "The molecule is a monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It is functionally related to an amoxicillin. It is a conjugate acid of an amoxicilloyl-butylamine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "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 (R)-3-hydroxystearic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxystearoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=C(N)C(C)=C1", "output": "The molecule is a primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals. It is a primary arylamine and a dimethylaniline.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)C1=CC2=C(C=C(O)C3=C2N(C)C2=CC=CC=C2C3=O)O1", "output": "The molecule is a member of acridines. It is functionally related to an acridone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1C(O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O", "output": "The molecule is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. It is a member of acetamides, an amino trisaccharide, a glucosamine oligosaccharide and a partially-defined glycan. It derives from a D-Galp-(1->4)-D-GlcpNAc.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)NCCO", "output": "The molecule is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O", "output": "The molecule is a tetrapeptide composed of L-alanine, L-phenylalanine, L-threonine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-threonine and a L-serine.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O", "output": "The molecule is a ten-membered oligopeptide comprising D-arginyl, L-arginyl, L-prolyl, (4R)-4-hydroxy-L-prolyl, glycyl, L-phenylalanyl, L-seryl, D-phenylalanyl, L-phenylalanyl and L-arginine residues joined in sequence. It has a role as a bradykinin receptor antagonist. It is functionally related to a bradykinin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N)=N1", "output": "The molecule is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and an oxime O-ether. It is a conjugate base of a cefepime(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCN(C2=NC3=CC=CC=C3OC3=CC=C(Cl)C=C23)CC1", "output": "The molecule is only found in individuals that have used or taken this drug. It is an antipsychotic agent used in schizophrenia. Loxapine is a dopamine antagonist, and also a serotonin 5-HT2 blocker. The exact mode of action of Loxapine has not been established, however changes in the level of excitability of subcortical inhibitory areas have been observed in several animal species in association with such manifestations of tranquilization as calming effects and suppression of aggressive behavior.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC1=C(Cl)C=NC=C1Cl)C1=CC=C(OC(F)F)C(OCC2CC2)=C1", "output": "The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of benzamides, a chloropyridine, an aromatic ether, an organofluorine compound and a member of cyclopropanes.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC=CC(C(=O)O)=N1", "output": "The molecule is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=C(C(=O)OCC2=CC=C([C@@H](CN)C(=O)NC3=CC=C4C=NC=CC4=C3)C=C2)C(C)=C1", "output": "The molecule is an amino-isoquinoline amide and inhibitor of Rho kinase (ROCK) and norepinephrine transporter (NET), with potential intraocular pressure (IOP)-lowering activity. Upon ocular administration, netarsudil inhibits ROCK and the Rho pathway, increases aqueous humor (AH) outflow via the trabecular pathway, and lowers IOP. In addition, netarsudil may lower IOP by decreasing episcleral venous pressure and decreasing the production of aqueous humor through inhibition of NET.", "task": "molecule_captioning", "split": "dev"}
{"input": "NS(=O)(=O)C1=CC2=C(C=C1Cl)NC=NS2(=O)=O", "output": "The molecule is a short-acting, benzothiadiazinesulfonamide derivative and prototypical thiazide diuretic. Chlorothiazide is excreted unchanged by the kidneys.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+][C@@H]1C[C@H]1C1=CC=CC=C1", "output": "The molecule is a primary ammonium ion obtained by protonation of the primary amino function of (1R,2S)-tranylcypromine. It is a conjugate acid of a (1R,2S)-tranylcypromine. It is an enantiomer of a (1S,2R)-tranylcypromine(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]2[C@@H](O)C1", "output": "The molecule is a polyketide obtained by hydrolysis of the pyranone ring of monacolin J. It has a role as a fungal metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a member of hexahydronaphthalenes. It is functionally related to a monacolin J. It is a conjugate acid of a monacolin J carboxylate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCNC1=NC(=O)NC(NC(C)(C)C)=N1", "output": "The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by a tert-butylamino group at position 4 and an ethylamino group at position 6. It is a metabolite of the herbicide terbutylazine, It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC2=C(C=C1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21", "output": "The molecule is a radioconjugate composed of the vesicular monoamine transporter 2 (VMAT2) targeting agent florbenazine , a dihydrotetrabenazine analog, labeled with the positron-emitting isotope fluorine F 18, that can potentially be used as a tracer using positron emitting tomography (PET) imaging. Upon administration , florbenazine  F-18 binds to VMATs expressed on monoamine neurons and pancreatic beta-cells within the islets of Langerhans. Upon PET imaging, VMAT2-expressing cells can be detected and the level of functional monoamine neurons can be assessed, which can be used in the diagnosis of neurodegenerative diseases. In addition, this radiotracer can be used to assess the function of pancreatic beta-cells. VMAT2, a transporter that loads monoamine neurotransmitters into secretory vesicles, is expressed on biogenic amine-containing neurons in the central nervous system (CNS) and pancreatic beta cells.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O", "output": "The molecule is an extended-spectrum, semisynthetic aminopenicillin with antibacterial activity. Epicillin binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This interrupts bacterial cell wall synthesis and results in the weakening of the bacterial cell wall, eventually causing cell lysis.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCNCC(O)C1=CC=CC(O)=C1", "output": "The molecule is an adrenergic agonist that appears to interact with beta-1 and some alpha-adrenergic receptors. It has been used as a vasoconstrictor agent.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[N+](C)(C)CC(=O)O", "output": "The molecule is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", "output": "The molecule is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It derives from a zebularine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C[C@H](CN)CC(=O)O", "output": "The molecule is a 3-isobutyl derivative of gamma-amino butyric acid (GABA) with anti-convulsant, anti-epileptic, anxiolytic, and analgesic activities. Although the exact mechanism of action is unknown, pregabalin selectively binds to alpha2delta (A2D) subunits of presynaptic voltage-dependent calcium channels (VDCCs) located in the central nervous system (CNS). Binding of pregabalin to VDCC A2D subunits prevents calcium influx and the subsequent calcium-dependent release of various neurotransmitters, including glutamate, norepinephrine, serotonin, dopamine, and substance P, from the presynaptic nerve terminals of hyperexcited neurons; synaptic transmission is inhibited and neuronal excitability is diminished. Pregabalin does not bind directly to GABA-A or GABA-B receptors and does not alter GABA uptake or degradation.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]4O)O[C@@H]3CO)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O", "output": "The molecule is a seven-membered branched glucosamine oligosaccharide consisting of beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp having a beta-D-Galp-(1->4)-beta-D-GlcpNAc attached at the 6-position of the central galactosyl residue.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1CNCCC2=CC=C(Cl)C=C21", "output": "The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group. It has a role as an appetite depressant and an anti-obesity agent. It is an organochlorine compound and a benzazepine.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)C=C1", "output": "The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It is functionally related to a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(CC[C@@H](O)CC(=O)CCC2=CC=CC=C2)=CC=C1O", "output": "The molecule is a beta-hydroxy ketone that is (5R)-5-hydroxyheptan-3-one substituted by a phenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl moiety at position 7. Isolated from Alpinia officinarum, it exhibits antiviral activity against influenza virus. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC(O)CC(=O)O", "output": "The molecule is a 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It is functionally related to a heptanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=S([O-])([O-])=S;[Na+];[Na+]", "output": "The molecule is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a thiosulfate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H](C)C(=O)C1=C(O)C=C(O)C=C1O", "output": "The molecule is a butanone that is the 2-methylbutanoyl derivative of phloroglucinol. It has a role as a metabolite. It is a benzenetriol and a butanone. It is functionally related to a phloroglucinol.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)[N-]S(=O)(=O)C1=CC=C(N)C=C1;[K+]", "output": "The molecule is an organic potassium salt obtained by formal reaction of equimolar amounts of azulam and potassium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as an agrochemical, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a herbicide. It contains an asulam(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]", "output": "The molecule is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a bis-gamma-glutamylcystine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CNCP(=O)(O)O", "output": "The molecule is an odorless white powder. Decomposition begins at approximately 419 °F (darkens). pH (1% solution in water) 2.5.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a long-chain fatty acyl-CoA and a (2S)-2-methylacyl-CoA. It is a conjugate acid of a (2S)-2-methyltetradecanoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O", "output": "The molecule is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CCC[C@@H](C)[C@H]1CC(=O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional oxo group at the 15-position. It is a 15-oxo steroid and a 3beta-hydroxy steroid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12", "output": "The molecule is a glycosyloxyflavone that is luteolin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl entity attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a luteolin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC", "output": "The molecule is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It derives from a butan-1-ol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]", "output": "The molecule is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) in which the muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@@]1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=CC=C4C=C3CN1C2=O", "output": "The molecule is a pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a genotoxin and a plant metabolite. It is a pyranoindolizinoquinoline, a tertiary alcohol, a delta-lactone and a quinoline alkaloid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCCOP(=O)(O)O", "output": "The molecule is the O-phospho derivative of N-methylethanolamine. It derives from a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCC1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O", "output": "The molecule is a monosaccharide derivative that is 1,4-dihydroxybenzene substituted by a (methylamino)methyl group at position 6 and a beta-D-glucopyranosyloxy residue at position 2. Isolated from Anagallis monelli, it exhibits antimutagenic and antioxidant activities. It has a role as a metabolite, an antimutagen and an antioxidant. It is a member of hydroquinones, a beta-D-glucoside, a monosaccharide derivative and a secondary amino compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCNC1=CC2=C(C=C1C)C(CCC(=O)O)=C1C=C(C)C(=[NH+]CC)C=C1O2;[O-][Cl+3]([O-])([O-])[O-]", "output": "The molecule is a monocarboxylic acid, a xanthene dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 520-2(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=C(S(N)(=O)=O)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1", "output": "The molecule is a thiazolylamide and helicase-primase enzyme inhibitor that is active against herpes simplex virus types 1 and 2 (HSV-1 and HSV-2). Pritelivir inhibits the helicase-primase complex and prevents helicase or primase catalytic cycling of viral DNA, which interferes with DNA replication and growth. This agent does not require activation by HSV thymidine kinase and has a longer plasma half-life than nucleoside analogues.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=NC=C(C(=O)O)C(C(=O)O)=C1O", "output": "The molecule is a monohydroxypyridine and a member of methylpyridines. It derives from a cinchomeronic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylate and a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(C(=O)O)=CC(C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)=C1[O-]", "output": "The molecule is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCC)NC(C)=O", "output": "The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It derives from a hexadecanoic acid and a N-acetylsphingosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O", "output": "The molecule is an anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. It has a role as a plant metabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O", "output": "The molecule is a N-formylkynurenine, a non-proteinogenic L-alpha-amino acid and a non-proteinogenic amino acid derivative. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is functionally related to a L-kynurenine. It is a tautomer of a N-formyl-L-kynurenine zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC1=CC=C(O)C(Cl)=C1)C(=O)O", "output": "The molecule is a chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has a role as a biomarker and a human metabolite. It is a chloroamino acid, a member of monochlorobenzenes, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[N+]1=CC=C(C2=CC=[N+](C)C=C2)C=C1", "output": "The molecule is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has a role as a herbicide and a geroprotector. It derives from a hydride of a 4,4'-bipyridine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a decanoic acid and a coenzyme A. It is a conjugate acid of a decanoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@H]23", "output": "The molecule is a macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has a role as a genotoxin, a mutagen and a carcinogenic agent. It is a pyrrolizine alkaloid, an organic heterotricyclic compound, an olefinic compound and a macrodiolide. It derives from a senecionan.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "output": "The molecule is a steroid glucosiduronic acid and a beta-D-glucosiduronic acid. It is functionally related to a deoxycholic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(N)=N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O", "output": "The molecule is a member of guanidines. It is functionally related to a scyllo-inositol. It is a conjugate base of a 1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C(O)=C(C2=CC(O)=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2)OC2=CC(O)=CC(O)=C12", "output": "The molecule is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 4'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC(=O)NC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C3C(=C2)C=CC2=CC=CC=C23)C=C1", "output": "The molecule is a member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenanthrenes, an organofluorine compound, a glycine derivative, an aromatic amide and an antibiotic antifungal drug.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCN(CCC)CCC1=CNC2=CC=CC(O)=C12", "output": "The molecule is the 4-hydroxyl analog of dipropyltryptamine (DPT). Dipropyl-4-hydroxytryptamine was first synthesized by Alexander Shulgin. This agent and its properties haven't been fully elucidated.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1", "output": "The molecule is a major spontaneous oxidized derivative of 2'-deoxyguanosine and a biomarker of oxidative DNA damage. 8-hydroxy-2'-deoxyguanosine (8-oxo-dG) is formed through the reaction of guanine with reactive oxygen species. Although normally repaired and removed by the base excision repair mechanism, 8-oxo-dG can potentially mispair with deoxyadenine leading to G-to-T transversion mutations, which cause frequent recombinations and single nucleotide polymorphisms (SNPs) in the human genome. The concentration of 8-oxo-dG within a cell is a measurement of oxidative stress and may thus be used to assess the extent of physiological and environmental damage to DNA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC(=O)OC1=CC(C)=C(C)C(C)=C1", "output": "The molecule is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 3,4,5-trimethylphenol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)NC1=C(I)C(NC(C)=O)=C(I)C(C(=O)[O-])=C1I", "output": "The molecule is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCNCC4)C=N3)N=C2N1C1CCCC1", "output": "The molecule is a unique cyclin-dependent kinase inhibitor that is used in combination with aromatase inhibitors in the treatment of postmenopausal women with metastatic breast cancer. Ribociclib is associated with a moderate rate of serum aminotransferase elevations during therapy, and to clinically apparent liver injury in a proportion of these.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P([O-])([O-])OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3. It is a conjugate base of a 6-phospho-beta-D-glucosyl-(1->4)-D-glucose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCNCC3)C=C21", "output": "The molecule is a first generation fluoroquinolone that is typically used to treated urinary tract infections and prostatitis. Norfloxacin has been linked to rare instances of acute hepatocellular injury.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Cr]", "output": "The molecule is a synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival. It has a role as a radioactive label.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C(=O)OCC(C)C(O)C(C)(C)C", "output": "The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has a role as a human urinary metabolite and a plant metabolite. It is a carboxylic ester, a volatile organic compound and a secondary alcohol. It derives from an isobutyric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C", "output": "The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It is functionally related to a 15-methylhexadecaphytosphingosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCOC(=O)CCC(=O)OCCC(C)C", "output": "The molecule is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It is functionally related to a succinic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(O)=C2C(=O)C3=C(O)C=CC(OC)=C3OC2=C1", "output": "The molecule is a member of the class of xanthones that is the 5-O-methyl derivative of bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols. It derives from a bellidifolin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC1=CC(OC)=C(C(=O)NC2CCN(CC3=CC=CC=C3)C2C)C=C1Cl", "output": "The molecule is a benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is a N-alkylpyrrolidine, a member of benzamides, a member of monochlorobenzenes, a secondary amino compound, a monomethoxybenzene, a substituted aniline and a secondary carboxamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC", "output": "The molecule is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11S,16S)-misoprostol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)NOCCO)C=C21", "output": "The molecule is a potent and selective oral mitogen-activated protein kinase 1/2 (MEK 1/2) inhibitor which is combined with [Encorafenib].  On June 27, 2018, the Food and Drug Administration approved the combination of [Encorafenib] and binimetinib (BRAFTOVI and MEKTOVI, from Array BioPharma Inc.) in combination for patients with unresectable or metastatic melanoma with the BRAF V600E or V600K mutations, as detected by an FDA-approved test.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C3=C2C(=O)O[C@H]2[C@@H]4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]4[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@@H]2COC(=O)C2=CC(O)=C(O)C(O)=C23)=C1", "output": "The molecule is is trimer of casuarictin linked by sanguisorbic acid ester groups between glucopyranose moieties. It contributes to the antioxidant capacity of raspberries.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]1O", "output": "The molecule is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide, an oligosaccharide phosphate and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O", "output": "The molecule is a tetrapeptide composed of L-alanine, glycine, L-alanine, and glycine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC", "output": "The molecule is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)C=C1", "output": "The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.", "task": "molecule_captioning", "split": "dev"}
{"input": "OCCOCCO", "output": "The molecule appears as a colorless liquid. Denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.", "task": "molecule_captioning", "split": "dev"}
{"input": "CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21", "output": "The molecule is a adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is functionally related to an adenosine 5'-monophosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC(NCCNC2=NC=C(N3C=CN=C3)C(C3=CC=C(Cl)C=C3Cl)=N2)=CC=C1[N+](=O)[O-]", "output": "The molecule is a member of the class of aminopyrimidines that is pyrimidine substituted by {2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino, 2,4-dichlorophenyl, and 1H-imidazol-1-yl groups at positions 2, 4 and 5, respectively. It is a potent ATP-competitive inhibitor of GSK3alpha and GSK3beta (IC50 values of 0.65 and 0.58 nM, respectively). It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, a hypoglycemic agent, a Wnt signalling activator and a tau aggregation inhibitor. It is a secondary amino compound, a dichlorobenzene, a member of imidazoles, a diaminopyridine, an aminopyrimidine and a C-nitro compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O", "output": "The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-mannose and a N-acetyl-beta-D-glucosamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1OC(O)[C@@H](O)[C@H]1O", "output": "The molecule is the furanose form of D-lyxose.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid sulfate.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC([C@@H]2C3=CC4=C(C=C3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)=CC(OC)=C1O", "output": "The molecule is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC(C)(O)CC/C=C(\\C)CCC=C(C)C", "output": "The molecule is found in bitter gourd. Nerolidol is a component of many essential oils. The (S)-enantiomer is the commoner and occurs mostly as the (S)-(E)-isomer. Nerolidol is a flavouring agent. \n\nNerolidol has been shown to exhibit anti-fungal function (A7933).\n\nNerolidol belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(O)C(NC(=O)CCC(N)C(=O)O)C(=O)O", "output": "The molecule is a dipeptide composed of glutamic acid and threonine joined by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a threonine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])CCCC1OC1C/C=C\\C/C=C\\C/C=C\\CCCCCO", "output": "The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It derives from a 5,6-EET(1-). It is a conjugate base of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)OCC(COC(N)=O)C1=CC=CC=C1", "output": "The molecule is an anticonvulsant drug used in the treatment of epilepsy. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. It has a weak inhibitory effect on GABA receptor binding sites.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])C1=CC=CC=C1I", "output": "The molecule is an iodobenzoate with a single iodo substituent placed at the 2-position. It is an iodobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-iodobenzoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO", "output": "The molecule is the hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a tetratriacontaethylene glycol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O", "output": "The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl as the glycosyl component. It is a conjugate acid of a 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O", "output": "The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a hyaluronic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1", "output": "The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. It is functionally related to a coenzyme A. It is a conjugate acid of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(NC2=NC=CC(NC3=CN=C4C=CC=CC4=C3)=N2)=CC=C1N1CCOCC1", "output": "The molecule is a member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by 3-methoxy-4-(morpholin-4-yl)phenyl and quinolin-3-yl groups respectively. It has a role as an insulin-like growth factor receptor 1 antagonist. It is a member of morpholines, a monomethoxybenzene, an aminoquinoline, an aminopyrimidine, a tertiary amino compound and a secondary amino compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]C/C=C1\\O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-]", "output": "The molecule is zwitterionic form of clavaminic acid. It is a tautomer of a clavaminic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=C2N=C3N(C4=CC=CC=C4)CC[C@@]3(O)C(=O)C2=C1", "output": "The molecule is the (S)-enantiomer of blebbistatin. It is a blebbistatin and a tertiary alpha-hydroxy ketone.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl", "output": "The molecule is the name of a general use pesticide (GUP) that belongs to the phthalimide class of fungicides. Though it can be applied on its own, Captan is often added as a component of other pesticide mixtures. It is used to control diseases on a number of fruits and vegetables as well as ornamental plants. It also improves the outward appearance of many fruits, making them brighter and healthier-looking. Captan is thought to be a potential carcinogen at prolonged high doses that cause cytotoxicity and regenerative cell hyperplasia. These high doses of captan are many orders of magnitude above those likely to be consumed in the diet, or encountered by individuals in occupational or residential settings. Therefore, captan is not likely to be a human carcinogen nor pose cancer risks of concern.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C3O2)C=C1", "output": "The molecule is a flavone C-glycoside that is acacetin substituted by an alpha-rhamnosyl-(1->2)-beta-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Fortunella japonica and Fortunella margarita. It has a role as a plant metabolite. It is a flavone C-glycoside, a disaccharide derivative, a dihydroxyflavone and a monomethoxyflavone. It derives from a 5,7-dihydroxy-4'-methoxyflavone.", "task": "molecule_captioning", "split": "dev"}
{"input": "NS(=O)(=O)C1=CC2=C(C=C1Cl)NC=NS2(=O)=O", "output": "The molecule is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2", "output": "The molecule is the methyl ester form of bardoxolone, a synthetic triterpenoid compound with potential antineoplastic and anti-inflammatory activities. Bardoxolone blocks the synthesis of inducible nitric oxide synthase (iNOS) and inducible cyclooxygenase (COX-2), two enzymes involved in inflammation and carcinogenesis. This agent also inhibits the interleukin-1 (IL-1)-induced expression of the pro-inflammatory proteins matrix metalloproteinase-1 (MMP-1) and matrix metalloproteinase-13 (MMP-13) and the expression of Bcl-3; Bcl-3 is an IL-1-responsive gene that preferentially contributes to MMP-1 gene expression.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(C)=O)O[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O", "output": "The molecule is an amino disaccharide consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage. It has a role as an epitope.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O", "output": "The molecule is a trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It is functionally related to an apigenin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCCC[C@@H]1CCSS1", "output": "The molecule is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC1=C(O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O", "output": "The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It is functionally related to an isoflavone.", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C1=C2/N=C(/C=C3\\N/C(=C(/C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O", "output": "The molecule is a precorrin. It is a conjugate acid of a hydrogenobyrinate(6-) and a hydrogenobyrinate(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(N[C@H](CO)[C@H](O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl", "output": "The molecule has a relatively simple structure and was the first broad-spectrum antibiotic to be discovered. It acts by interfering with bacterial protein synthesis and is mainly bacteriostatic. (From Martindale, The Extra Pharmacopoeia, 29th ed, p106)  The FDA has withdrawn all oral drug products containing chloramphenicol, due to the high risk of fatal aplastic anemia associated with this specific route of administration.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=C(NC(=O)C2(C3=CC=C4OC(F)(F)OC4=C3)CC2)N=C1C1=CC=CC(C(=O)O)=C1", "output": "The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an aromatic amide, a member of cyclopropanes, a member of benzodioxoles and an organofluorine compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC(Cl)=CC=C1O", "output": "The molecule is an orally bioavailable chlorinated salicylanilide, with anthelmintic and potential antineoplastic activity. Upon oral administration, niclosamide specifically induces degradation of the androgen receptor (AR) variant V7 (AR-V7) through the proteasome-mediated pathway. This downregulates the expression of the AR variant, inhibits AR-V7-mediated transcriptional activity, and reduces AR-V7 recruitment to the prostate-specific antigen (PSA) gene promoter. Niclosamide also prevents AR-V7-mediated STAT3 phosphorylation and activation. This inhibits AR/STAT3-mediated signaling and prevents expression of STAT3 target genes. Altogether, this may inhibit growth of AR-V7-overexpressing cancer cells. The AR-V7 variant, which is encoded by contiguous splicing of AR exons 1/2/3/CE3, is upregulated in a variety of cancer cell types, and is associated with both cancer progression and resistance to AR-targeted therapies.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Rb+]", "output": "The molecule is a sterile nonpyrogenic solutions of rubidium Rb 82 chloride. It is indicated for Positron Emission Tomography (PET) imaging of the myocardium under rest or pharmacologic stress conditions to evaluate regional myocardial perfusion in adult patients with suspected or existing coronary artery disease.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C", "output": "The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(O)C(=O)C(C)=CC1=O", "output": "The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It is functionally related to a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[N+](C)(C)CCC1=CNC2=CC=CC(O)=C12", "output": "The molecule is major microspecies at pH 7.3.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(O)CCCCCCCCCCCCCCCCCCC(=O)[O-]", "output": "The molecule is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 20-hydroxyhenicosanoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is functionally related to a henicosanoate. It is a conjugate base of a 20-hydroxyhenicosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC(=O)C1=CC=CC=C1NC=O)C(=O)O", "output": "The molecule is a N-formylkynurenine, a non-proteinogenic L-alpha-amino acid and a non-proteinogenic amino acid derivative. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a L-kynurenine. It is a tautomer of a N-formyl-L-kynurenine zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "output": "The molecule is a bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is a bile acid glycine conjugate, a 12alpha-hydroxy steroid and a steroid sulfate. It is functionally related to a glycodeoxycholic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO", "output": "The molecule is an ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It derives from a hydride of a dotriacontane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)C[C@H](C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O", "output": "The molecule is cleared by different pathways. S-warfarin is 2-5 times more potent than the R-isomer in producing an anticoagulant response.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])C(O)C(O)C(=O)O", "output": "The molecule is a tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate base of a 2,3-dihydroxybutanedioic acid. It is a conjugate acid of a 2,3-dihydroxybutanedioate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](COP(=O)(O)OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](COP(=O)(O)OCCCCCN)O[C@H](O[C@H](CO)C(=O)O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)O[C@H](O[C@H](CO)C(=O)O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O", "output": "The molecule is a tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. It is a tetrasaccharide derivative and a carbohydrate phosphate. It derives from a D-glyceric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]", "output": "The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It derives from a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(C(OS(=O)(=O)O)C(CO)OC2=CC=C(/C=C/C(=O)O)C=C2OC)=CC=C1O", "output": "The molecule is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a primary alcohol and a member of guaiacols. It derives from a ferulic acid and a guaiacylglycerol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O", "output": "The molecule is a linear amino trisaccharide consisting of an N-acetyl-beta-D-glucosamine residue linked (1->6) to a beta-D-galactose residue which is itself linked (1->4) to another N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN(CC)CCNC(=O)C1=C(C)NC(/C=C2\\C(=O)NC3=CC=C(C4=CSC(C5=CC=CC=C5)=N4)C=C23)=C1C", "output": "The molecule is under investigation in clinical trial NCT02483247 (A Study of BBI503 in Combination With Selected Anti-Cancer Therapeutics in Adult Patients With Advanced Cancer).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CNC(C)=C1C(=O)O[C@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12OC4(O)CC[C@@]1(C)[C@H](CC=C32)C4", "output": "The molecule is batrachotoxins are potent activators of sodium channels identified in extract of frog skins.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O", "output": "The molecule is an orally bioavailable fluorinated analog of fucose that is a protein fucosylation inhibitor, with potential antineoplastic and immunomodulating activities. Upon administration, 2-fluorofucose (2-FF) mimics fucose and is converted to guanosine diphosphate (GDP)-2FF, which prevents the formation of the fucosylation substrate GDP-fucose, and the incorporation of fucose into glycoproteins by fucosyltransferase. As fucosylation of glycoproteins plays a key role in many biological processes, such as protein function, receptor binding, cell signaling and cellular adhesion, and is essential for tumor progression, blocking fucosylation decreases tumor cell growth. In addition, blocking fucosylation of monoclonal antibodies generates fucose-deficient antibodies that exert enhanced antibody-dependent cell-mediated cytotoxicity (ADCC).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)NCCCC=O", "output": "The molecule is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a butanal.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC", "output": "The molecule is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d38:1). It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCOC1=CC=C2C=CC=CC2=C1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]", "output": "The molecule is a penicillinate anion. It is a conjugate base of a nafcillin.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CC1=CC=C(O)C(F)=C1)C(=O)O", "output": "The molecule is a solid. This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. 3-Fluoro-L-tyrosine targets the protein superoxide dismutase [mn], mitochondrial.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=C(S(=O)(=O)/N=C/C2=CC=CC=C2O)C=C1", "output": "The molecule is salicylaldehyde imine with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](O)[C@H](C)C(=O)[O-]", "output": "The molecule is a 2-methyl-3-hydroxybutyrate that has (2S,3S)-configuration. It is a conjugate base of a (2S,3S)-3-hydroxy-2-methylbutanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(N[C@H](CO)[C@H](O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl", "output": "The molecule is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It is an organochlorine compound, a diol, a C-nitro compound and a carboxamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)O", "output": "The molecule is a carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-phosphonatopantoate(3-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O", "output": "The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It is functionally related to a beta-D-mannose and a N-acetyl-beta-D-glucosamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "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 (3E)-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-octenoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[Se](O)O", "output": "The molecule is a selenium oxoacid. It is a conjugate acid of a hydrogenselenite.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC", "output": "The molecule is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxybehenoyl (2-hydroxydocosanoyl). It derives from a 2-hydroxybehenic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(N)=NCCS(=O)(=O)O", "output": "The molecule is the N-amidino derivative of taurine. It is a member of guanidines and an organosulfonic acid. It derives from a taurine. It is a tautomer of a taurocyamine zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCN1C(=O)CN=C(C2=CC=CC=C2F)C2=CC(Cl)=CC=C21", "output": "The molecule is a primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a primary amino compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CNCP(=O)(O)O", "output": "The molecule is a phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicdes worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). It has a role as an agrochemical, an EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor and a herbicide. It is a phosphonic acid and a glycine derivative. It is a conjugate acid of a glyphosate(2-) and a glyphosate(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O", "output": "The molecule is under investigation in clinical trial NCT02952989 (A Safety Study of SGN-2FF for Patients With Advanced Solid Tumors).", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)OCC(COC(N)=O)C1=CC=CC=C1", "output": "The molecule is an Anti-epileptic Agent. The physiologic effect of felbamate is by means of Decreased Central Nervous System Disorganized Electrical Activity.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2[O-])[C@H]1C(=O)OC", "output": "The molecule is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a tautomer of an aclacinomycin S.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC(O)=CC(O)=C1", "output": "The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5-dihydroxyphenylacetic acid. It is a conjugate acid of a 3,5-dihydroxyphenylacetyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(CC(=O)C(=O)O)C(O)C(O)COP(=O)(O)O", "output": "The molecule is a carbohydrate phosphate and a monosaccharide derivative. It is a conjugate acid of a 4-amino-3,4-dideoxy-D-arabino-heptulosonate 7-phosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(C(C(=O)O)=CN2)C(=O)N1", "output": "The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position. It is a pyrrolopyrimidine and a monocarboxylic acid. It is a conjugate acid of a 7-carboxylato-7-deazaguanine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C[C@H](O)[C@H](O)/C=C/C(O)C/C=C\\CCCC(=O)O", "output": "The molecule is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H](O)C[NH3+]", "output": "The molecule is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of a (2R)-1-aminopropan-2-ol.", "task": "molecule_captioning", "split": "dev"}
{"input": "OCC1=CC=C(C(F)(F)F)C=C1", "output": "The molecule is an aromatic primary alcohol. It is functionally related to a benzyl alcohol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-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,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCC[C@H](O)/C=C\\C=C\\C=C\\C(=O)C/C=C\\CCCCCO", "output": "The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It is functionally related to a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCC(=O)[O-]", "output": "The molecule is an acyl-CoA oxoanion that is the pentaanion of trans-2-octenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-octenedioyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC(N2CCN(C3=CC=C(C(=O)NC4=CC=C(F)C=C4)C=C3)CC2)=CC=C1OC[C@@H]1CO[C@@](CN2C=NC=N2)(C2=CC=C(F)C=C2F)C1", "output": "The molecule is a synthetic triazole antifungal agent, with activity against a variety of pathogenic fungi that can potentially be used against invasive pulmonary aspergillosis. Upon inhalation by nebulizer, opelconazole is delivered in high concentrations to the lungs and resides in the lung tissues for a long period of time with minimal systemic exposure. Opelconazole selectively binds to and inhibits the CYP450-dependent 14-alpha-sterol demethylase in fungi, thereby preventing the production of ergosterol, which is an essential constituent of the fungal cell membrane. This results in fungal cell lysis and inhibits fungal infection in the lungs.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[NH+]1CCO[C@@H](C2=CC=CC=C2)C2=CC=CC=C2C1", "output": "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+).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C1=CC=C2OC3=NC(N)=C(C(=O)O)C=C3C(=O)C2=C1", "output": "The molecule is by means of Decreased Histamine Release.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O", "output": "The molecule is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linoleoyl and oleoyl respectively. It is functionally related to an oleic acid and a linoleic acid. It is a conjugate acid of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCCCC1(C2=CC=CC=C2)OC(C)(C)C2=CC=CC=C21", "output": "The molecule is a selective norepinephrine reuptake inhibitor (SNRI) that is structurally similar to citalopram and melitracen. It was researched in the 1960s and 1970s but never marketed.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC", "output": "The molecule appears as a colorless odorless gas. It is easily ignited. The vapors are heavier than air. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. Contact with the liquid may cause frostbite.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)OC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4NCCO)=NO2)C=C1C#N", "output": "The molecule is an orally bioavailable sphingosine-1-phosphate (S1P) receptors 1 (S1PR1, S1P1) and 5 (S1PR5, S1P5) modulator, with potential anti-inflammatory and immunomodulating activities. Upon oral administration, ozanimod selectively targets and binds to S1PR1 on lymphocytes and induces S1PR1 internalization and degradation. This results in the sequestration of lymphocytes in lymph nodes. By preventing egress of lymphocytes, ozanimod reduces both the amount of circulating peripheral lymphocytes and the infiltration of lymphocytes into target tissues. This prevents a lymphocyte-mediated immune response and may reduce inflammation. S1PR1, a G-protein coupled receptor, plays a key role in lymphocyte migration from lymphoid tissues. Modulation of S1PR5 by ozanimod may be neuroprotective.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=CN=CC(C2=CN3C=CN=C3C(NC3=CC=C(N4CCN(C5COC5)CC4)C=C3)=N2)=N1", "output": "The molecule is under investigation in clinical trial NCT03285711 (Safety and Efficacy of Filgotinib and Lanraplenib in Adults With Lupus Membranous Nephropathy (LMN)).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=CCCCC(=O)O", "output": "The molecule is an oxopentanoic acid with the oxo group in the 5-position. It is an omega-oxo fatty acid, an aldehydic acid and an oxopentanoic acid. It is a conjugate acid of a 5-oxopentanoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCOCC1CO1", "output": "The molecule appears as a colorless liquid. Less dense than water. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CC1=CC=CC=C1", "output": "The molecule is an acyl-CoA(4-) that is the tetraanion of (R)-phenyllactoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (R)-phenyllactoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Cr]", "output": "The molecule is an isotope of chromium that has been used as a radioactive label for decades. It is used as a diagnostic radiopharmaceutical agent in nephrology to determine glomerular filtration rate, and in hematology to determine red blood cell volume or mass, study the red blood cell survival time and evaluate blood loss.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(N[C@H]1CC[C@H]1C1=CC=C(Cl)C=C1Cl)C1=CC=CN=C1C(F)(F)F", "output": "The molecule is a N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide that has 1S,2S-configuration. It is an enantiomer of a (R,R)-cyclobutrifluram.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C", "output": "The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCC(O)CCCCCCCCC(=O)O", "output": "The molecule is a hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy fatty acid and a long-chain fatty acid. It is functionally related to an octadecanoic acid. It is a conjugate acid of a 10-hydroxyoctadecanoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 1,2-diglyceride where arachidonoyl and oleoyl are the two acyl groups. It is functionally related to an arachidonic acid and an oleic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a cholestanoid that is cholest-5-ene substituted by hydroxy groups at positions 3 and 26 and oxo groups at positions 16 and 22 respectively. It has a role as a plant metabolite and a food component. It is a cholestanoid, a 3beta-hydroxy steroid, a 26-hydroxy steroid and a 16-oxo steroid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC(C)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1OC(=O)C=C(C)C", "output": "The molecule is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It is functionally related to a dinoseb.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C", "output": "The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O", "output": "The molecule is an organooxygen compound. It is functionally related to a pentacarboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN(CC)C(=O)N1C=NC(S(=O)(=O)C2=C(C)C=C(C)C=C2C)=N1", "output": "The molecule is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1", "output": "The molecule is a nucleoside comprising guanine attached to a ribose (ribofuranose) ring via a β-N9-glycosidic bond. Guanosine can be phosphorylated to become GMP (guanosine monophosphate), cGMP (cyclic guanosine monophosphate), GDP (guanosine diphosphate) and GTP (guanosine triphosphate) which are factors in signal transduction pathways.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC", "output": "The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(C)C(=O)[O-]", "output": "The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is a conjugate base of a pivalic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC", "output": "The molecule is a cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a tetralinoleoyl cardiolipin(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)O1", "output": "The molecule is an oligosaccharide consisting of deamino-alpha-neuraminyl residues linked (2->8) (degree of polymerisation = 2--7; average degree of polymerisation ~ 3). It is functionally related to a deamino-alpha-neuraminic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C[C@@H](O)/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O", "output": "The molecule is a 14-HDoHE in which the stereocentre at position 14 has R-configuration. It is a conjugate acid of a (14R)-HDoHE(1-). It is an enantiomer of a (14S)-HDoHE.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1OC(C2=CC=CC=C2O)=N[C@H]1[C@H](O)[C@H](O)C(=O)NC(CO)CO", "output": "The molecule is a polar oxazoline from the Cyanobacterium Leptolyngbya sp. Also see [Leptazoline A], [Leptazoline B], and [Leptazoline C].", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)[C@@H]2C[C@H]1C(=O)C[C@@H]2CO", "output": "The molecule is a cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has a role as a plant metabolite. It is a carbobicyclic compound, a monoterpenoid, a primary alcohol and a cyclic monoterpene ketone.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O", "output": "The molecule is a tripeptide composed of glycine, L-arginine and L-proline joined in sequence by peptide linkages. It is functionally related to a glycine, a L-arginine and a L-proline.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCOP(=O)(O)O", "output": "The molecule appears as a white waxy solid. Insoluble in water. Vapor or liquid may irritate of severely burn skin or eyes. Inhalation may irritate and seriously burn respiratory tract. Ingestion may irritate and burn mucous membranes of the gastrointestinal tract.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1OC(OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is a glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. It is a glycosylarabinose and a partially-defined glycan. It derives from a D-mannopyranose and a D-arabinofuranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC2=C(C(OC)=C1OC)C1=C(C=C3OCOC3=C1OC)[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@H]2OC(C)=O", "output": "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.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC1=C(C)C2=CC3=C([C@@H](O)CCCC(C)CCCC(C)CCCC(C)C)C(C)=C(C=C4N=C(C=C5[N-]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C=O)[N-]3;[Fe+3]", "output": "The molecule is a ferriheme consisting of a tetraporphyrin derivative coordinated to a central iron. It is a ferriheme and a heme a. It is a conjugate acid of a ferriheme a3(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "N#CCC1CCN(C2=NC(NC3=CC=C(N4CCC(O)CC4)C=C3)=C3C(=O)NN=CC3=N2)CC1", "output": "The molecule is under investigation in clinical trial NCT02550678 (A Study of the Efficacy and Safety of ASN-002 in Adult Patients With Low-risk Nodular Basal Cell Carcinoma).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCC(C)(C)C1=CC(O)=C2C(=C1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21", "output": "The molecule is a synthetic, terpene-based cannabinoid derivative devoid of cannabinoid receptors 1 and 2 agonist activity and with potential neuroprotective, antiinflammatory and antineoplastic activities. Functioning as an N-Methyl-D-aspartate (NMDA) receptor antagonist, dexanabinol protects neuronal cells against NMDA and glutamate neurotoxicity. This agent also scavenges peroxy radicals and protects neurons from the damages of reactive oxygen species. Furthermore, dexanabinol inhibits the activity of nuclear factor kappa B (NF-kB), thereby preventing the expression of NF-kB target genes, such as tumor necrosis factor alpha, cytokines and inducible nitric oxide synthase. As a result, this agent may restore apoptotic processes in cancerous cells. NF-kB is activated in a variety of cancer cells and plays a key role in the regulation of apoptosis and cellular proliferation.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO", "output": "The molecule is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16alpha-carboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@]8(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O8)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@]8(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O8)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O", "output": "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 N-acetyl-alpha-neuraminyl-(2->3)-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.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(C)[C@H](O)/C(=C\\C1=CC=C(Cl)C=C1Cl)N1C=NC=N1", "output": "The molecule is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the (S)-enantiomer of diniconazole. It is an enantiomer of a diniconazole-M.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C1", "output": "The molecule is a cyclohexyl-containing sulfonylurea compound with antihyperglycemic activity. Glycyclamide, also called tolcyclamide, is less potent than glipizide.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC(=O)NC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C3C(=C2)C=CC2=CC=CC=C23)C=C1", "output": "The molecule is an orally bioavailable, small-molecule, celecoxib-derived inhibitor of phosphoinositide-dependent kinase-1 (PDK1) with potential antineoplastic activity. Devoid of any COX inhibiting activity, PDK1 inhibitor AR-12 binds to and inhibits the phosphorylation of 3-phosphoinositide-dependent kinase-1 (PDK-1).; subsequently, the phosphorylation and activation of the serine/threonine protein kinase Akt (protein kinase B or PKB) is inhibited, which may result in inhibition of the PI3K/Akt signaling pathway, inhibition of tumor cell proliferation, and the induction of tumor cell apoptosis.  In addition, this agent appears to induce the activity of protein kinase R-like endoplasmic reticulum kinase (PERK), which plays a key role in the endoplasmic reticulum stress pathway. Activation and dysregulation of the PI3K/Akt signaling pathway is frequently associated with tumorigenesis and dysregulated PI3K/Akt signaling may contribute to tumor resistance to a variety of antineoplastic agents.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC", "output": "The molecule is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also octadecanoyl. It is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate and a phosphatidic acid. It is a conjugate acid of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C1=CC=C2OC3=NC(N)=C(C(=O)O)C=C3C(=O)C2=C1", "output": "The molecule is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1=CC=CC=C1F", "output": "The molecule appears as liquid or crystalline solid melting at 14-16 °C. Corrosive. Density 1.246 g / cm3.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-eicosa-11-enoyl-CoA. It is a conjugate base of an (11Z)-3-oxoicosa-11-enoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]", "output": "The molecule is a pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3. It is an organophosphate oxoanion and an organic disulfide. It is a conjugate base of a CoA-glutathione.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C", "output": "The molecule is an Arg-Arg analog of microcystin-LR. It is hepatotoxic, although found to be up to 10-fold less toxic than microcystin-LR on intraperitoneal injection injection in mice. It is a potent inhibitor of protein phosphatase 2A (PP2A). Microcystins (also known as cyanoginosins) are a class of toxins produced by certain freshwater cyanobacteria. Microcystins are chemically stable over a wide range of temperature and pH, possibly as a result of their cyclic structure. The toxins are also resistant to enzymatic hydrolysis (in guts of animals) by some general proteases, such as pepsin, trypsin, collagenase, and chymotrypsin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1NC(=S)N(C(=O)C2=CC=C(F)C=C2)/C1=C/C1=CC=CC=C1", "output": "The molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1CCC[NH2+]1", "output": "The molecule is an organic cation obtained by protonation of the imino group of (R)-2-methylpyrrolidine. It is the major microspecies at pH 7.3 It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-2-methylpyrrolidine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CC1=CC=C([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C=C1", "output": "The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1CNCCC2=CC=C(Cl)C=C21", "output": "The molecule is used for the treatment of obesity. It has been shown to reduce body weight and food intake in animal models of obesity, and it is thought that targeting the 5HT2C receptor may alter body weight by regulating satiety. Lorcaserin is marketed as a salt form called Belviq, which is lorcaserin hydrochloride.  In February 2020, the FDA issued a Drug Safety Communication requesting the manufacturer of Belviq (lorcaserin hydrochloride tablets, 10 mg) and Belviq XR (lorcaserin hydrochloride extended-release tablets, 20 mg) to voluntarily withdraw these products from the U.S. market, and the company has submitted a request to voluntarily withdraw the drug. This decision was based on the results of a clinical trial assessing the risk of heart-related problems that found that patients treated with lorcaserin may have a higher risk of cancer.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a bile acid anion resulting from deprotonation of the carboxy group of beta-muricholic acid (i.e. the conjugate base of beta-muricholic acid). It is the major species at pH 7.3. It is a conjugate base of a beta-muricholic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O", "output": "The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 3. It is an amino disaccharide and an oligosaccharide sulfate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)NOCCO)C=C21", "output": "The molecule is an orally available inhibitor of mitogen-activated protein kinase kinase 1 and 2 (MEK1/2) with potential antineoplastic activity. Binimetinib, noncompetitive with ATP, binds to and inhibits the activity of MEK1/2. Inhibition of MEK1/2 prevents the activation of MEK1/2 dependent effector proteins and transcription factors, which may result in the inhibition of growth factor-mediated cell signaling. This may eventually lead to an inhibition of tumor cell proliferation and an inhibition in production of various inflammatory cytokines including interleukin-1, -6 and tumor necrosis factor. MEK1/2 are dual-specificity threonine/tyrosine kinases that play key roles in the activation of the RAS/RAF/MEK/ERK pathway and are often upregulated in a variety of tumor cell types.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=C2OC(C3=CC=C([O-])C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C=C2C(O)=C1", "output": "The molecule is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside].", "task": "molecule_captioning", "split": "dev"}
{"input": "O=CNC1=CC=CC=C1", "output": "The molecule is a member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group. It is a member of formamides and an aromatic amide. It derives from a formamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(CCS(=O)(=O)O)C(=O)O", "output": "The molecule is a non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. It is an amino sulfonic acid, a carboxyalkanesulfonic acid and a non-proteinogenic alpha-amino acid. It derives from a homocysteine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C", "output": "The molecule is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. It is an amino sugar and a dideoxyhexose derivative. It is functionally related to a D-galactopyranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCOC(=O)C1=C(C)NC(=S)N[C@H]1C1=CC=CC(O)=C1", "output": "The molecule is an ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate that has S configuration. It is an enantiomer of a (R)-monastrol.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C([O-])=C([O-])C1=O", "output": "The molecule is a carbon oxoanion which is the dianion obtained by the deprotonation of the hydroxy group of hydrogensquarate. It is a carbon oxoanion and a member of squarates. It is a conjugate base of a hydrogensquarate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC", "output": "The molecule is a triglyceride in which the 1- and 3-acyl groups are palmitoyl while that at position 2 is oleoyl. It is functionally related to an oleic acid and a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C[As]=[As]CC(=O)O", "output": "The molecule is an organoarsenic compound. It has a role as a xenobiotic. It is functionally related to an acetic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12", "output": "The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6alpha)-stereoisomer). It has been isolated from the fungi Aschersonia and Hypocrella. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C[C@H]2CC=CN12", "output": "The molecule is an organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CCCCN1C=CC=C2N=C(NCCC[C@H](N)C(=O)O)N=C21)C(=O)O", "output": "The molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. \nPentosidine is a carbohydrate-derived advanced glycation end products (AGEs) that is considerably elevated in uremic patients. Derived from ribose, a pentose, pentosidine forms fluorescent cross-links between the arginine and lysine residues in collagen. It is formed in a reaction of the amino acids with the Maillard reaction products of ribose. Although it is present only in trace concentrations among tissue proteins, it is useful for assessing cumulative damage to proteins-advanced glycation endproductsThis compound per se has no biological activities but is highly correlated to the levels of precursors of carbonyl compounds, and for this reason is considered a reliable surrogate marker for AGEs. The modification of proteins in uremia is not limited to AGEs, since advanced lipoxidation end products are also demonstrable in plasma proteins in uremia. The accumulation of these compounds does not seem to be dependent only on the decline of renal function. Carbonyl precursors of AGEs and advanced lipoxidation end products are markedly elevated in uremic patients. Preliminary cross-sectional studies in haemodialysis patients seem to indicate that the AGEs and carbonyl stress may be involved in the pathogenesis of alterations in left ventricular geometry and function in these patients. The plasma pentosidine level in diabetic nephropathy was found to be determined by factors such as renal function control of glucose and the patient's age; of these, renal function was the most critical factor. The pathological role of AGEs in diabetic nephropathy, is in the expanded mesangial area of diffuse diabetic glomerulosclerosis, with nodular lesions, characteristic of diabetic nephropathy. These suggests a potential link of AGEs accumulation, which may be determined by renal function, control of glucose and age, to renal tissue damage in diabetic nephropathy. The rate of accumulation of glycoxidation products is accelerated in diabetes and age-adjusted concentrations of two advanced glycation end-products (AGE) in tissue proteins, N(6)-carboxymethyllysine and pentosidine, correlate with the severity of complication in diabetic patients. (A3291, A3292, A3293).", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CC=C(N(CCCl)CCCl)C=C4)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N", "output": "The molecule is a benzoyl mustard derivative of the antiviral agent distamycin A with potential antineoplastic activity. Tallimustine selectively binds to A-T rich regions in the minor groove of DNA and alkylates at the N3 position of adenine in a highly sequence-specific manner. This prevents DNA replication, inhibits cellular proliferation and triggers apoptosis. Moreover, unlike other clinical nitrogen mustards, tallimustine does not carry out guanine-N7 alkylation in the major groove of DNA, which may lead to a high selectivity of action.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCC/C=C\\C[C@@H]1[C@@H](CCC(=O)CCCCC(=O)O)[C@H](O)C[C@@H]1O", "output": "The molecule is a member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It derives from a 15-oxoprostaglandin F2alpha.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C2=C(O)C=C(O)C([C@@H]3C(=O)C4=C(O)C=C(O)C=C4O[C@H]3C3=CC=C(O)C(O)=C3)=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@H]1O", "output": "The molecule is a biflavonoid isolated from Garcinia buchananii and has been shown to exhibit antioxidant activity. It has a role as an antioxidant. It is a biflavonoid, a member of dihydroflavonols and a secondary alpha-hydroxy ketone.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCC[NH2+]1", "output": "The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3. It has a role as a human metabolite and a biomarker. It is a tautomer of a Pro-Hyp.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]([NH3+])C(N)=O", "output": "The molecule is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a L-alaninamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/C=O", "output": "The molecule is a hexadecenal containing a double bond at position 2 (the trans-stereoisomer). It is a trans-2,3-unsaturated fatty aldehyde, a n-alk-2-enal and a hexadecenal.", "task": "molecule_captioning", "split": "dev"}
{"input": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@@]21C", "output": "The molecule is an Estrogen. The mechanism of action of it is as an Estrogen Receptor Agonist.", "task": "molecule_captioning", "split": "dev"}
{"input": "N#CC1=CC=C(OC2=CC=C3B(O)OCC3=C2)C=C1", "output": "The molecule is a novel oxaborole approved by FDA on December 14, 2016 as Eucrisa, a topical treatment of for mild to moderate atopic dermatitis.  This non-steroidal agent is efficacious in improving disease severity, reducing the risk of infection and reducing the signs and symptoms in patients 2 years old and older. It reduces the local inflammation in the skin and prevents further exacerbation of the disease with a good safety profile. Its structure contains a boron atom, which facilitates skin penetration and binding to the bimetal center of the phosphodiesterase 4 enzyme. It is currently under development as topical treatment of psoriasis.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(N=C(COP(=O)([O-])OP(=O)([O-])[O-])CN2)C(=O)N1", "output": "The molecule is trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate. It is a tautomer of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-).", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)OCC(COC(N)=O)C1=CC=CC=C1", "output": "The molecule is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)[C@H](C(=O)O)[C@@H]1C(Br)C(Br)(Br)Br", "output": "The molecule is an organobromine compound. It is functionally related to a cyclopropanecarboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@@]21C", "output": "The molecule is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It derives from a 17beta-estradiol and an estradiol.", "task": "molecule_captioning", "split": "dev"}
{"input": "C1=CC2=CC3=CC=CC=C3OC2C=C1", "output": "The molecule is a xanthene. It is a tautomer of a 3H-xanthene and a 9H-xanthene.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OC[C@H]1O[C@@H](N2N=CC(=O)NC2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O", "output": "The molecule is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It is functionally related to a 6-azauridine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O", "output": "The molecule is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O1", "output": "The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the phosphate and carboxy groups of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)C1=CCCNC1", "output": "The molecule is the methyl ester of guvacine. It has a role as a muscarinic agonist and a plant metabolite. It is a beta-amino acid ester, a methyl ester, an enoate ester, a tetrahydropyridine, a secondary amino compound, an alpha,beta-unsaturated carboxylic ester and a pyridine alkaloid. It derives from a guvacine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=CN([C@@H]2CCC[C@H]2OCP(=O)(O)O)C(=O)N1", "output": "The molecule is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It is functionally related to a uracil and a phosphonic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(=O)[O-]", "output": "The molecule is conjugate base of (2S)-2-hydroxyphytanic acid. It is a (2S)-2-hydroxy monocarboxylic acid anion, an isoprenoid and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a (2S)-2-hydroxyphytanic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)C=C1OC", "output": "The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of an oleanane.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1O[C@@H]([C@H](O)CO)C(O)=C1O", "output": "The molecule is an ascorbic acid. It is an enantiomer of a L-ascorbic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC", "output": "The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). It derives from a N-hexadecanoylsphinganine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O", "output": "The molecule is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1NC=C(CO)C(=O)N1", "output": "The molecule is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It is functionally related to a uracil.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCC/C=C\\CCCCCCCC(=O)[O-]", "output": "The molecule is a monounsaturated fatty acid anion that is the conjugate base of (9Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-heptadecenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1", "output": "The molecule is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O", "output": "The molecule is an amino oligosaccharide that is beta-D-Man and two beta-D-GlcNAc residues all linked in sequence (1-4), with the Man being linked (1-3) to it a beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-alpha-D-Man group and (1-6) a beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-[beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-6)]-alpha-D-Man group , while to the beta-D-GlcNAc residue is linked (1-6) an alpha-L-Fuc group. It is an amino oligosaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCOC(=O)C1=CC=CC=C1C(=O)O", "output": "The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. It derives from a hexan-1-ol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC(=O)OC1=CC=C(C)C(C)=C1", "output": "The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 3,4-xylenol.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C;[Na+]", "output": "The molecule is a bile acid salt that is the sodium salt of glycochenodeoxycholic acid. It has a role as a human metabolite. It is an organic sodium salt and a bile acid salt. It contains a glycochenodeoxycholate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O", "output": "The molecule is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogens at positions 3 and 22 are replaced by hydroxy groups. It is a very long-chain fatty acid, an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It is functionally related to a tricosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@H](O[C@H]3C[C@](OC[C@H]4O[C@H](O[C@H]5C[C@](O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]5NC(C)=O)[C@H](O)[C@@H](O)[C@H]4O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O", "output": "The molecule is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\C/C=C\\C=C\\C(O)CCCC(=O)O", "output": "The molecule is a hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has a role as a metabolite. It is functionally related to a (5Z,8Z,11Z)-icosatrienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC(=O)C(O)CC", "output": "The molecule is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a secondary alcohol, a secondary alpha-hydroxy ketone and a hexanone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)[O-]", "output": "The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It is functionally related to a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)O1", "output": "The molecule is an oligosaccharide consisting of deamino-alpha-neuraminyl residues linked (2->8) (degree of polymerisation = 2--7; average degree of polymerisation ~ 3). It derives from a deamino-alpha-neuraminic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1[C@@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(=O)N1C(=O)CCC1=CN=CC2=CC=CC=C12", "output": "The molecule is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-yl)propanoyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, an oxazolidinone and a member of isoquinolines. It derives from an oxazolidin-2-one.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCCC1C1=CC=CN=C1", "output": "The molecule appears as a colorless to light yellow or brown liquid. Combustible. Toxic by inhalation and by skin absorption. Produces toxic oxides of nitrogen during combustion.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@]12CC[C@H]3C(=CCC4=CC(O)=CC=C43)[C@@H]1CC[C@@H]2O", "output": "The molecule is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol. It has a role as a metabolite. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from an androstane.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O", "output": "The molecule is a dipeptide formed from two L-asparagine units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-asparagine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC=CC=C1", "output": "The molecule is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C\\C4=CN=CN4)C(=O)N3[C@@H]1NC1=CC=CC=C12", "output": "The molecule is found in milk and milk products. Roquefortine is a metabolite of Penicillium roquefortii, Penicillium commune, Penicillium cyclopium, Penicillium farinosum and many other Penicillium species Common constituent of blue cheese\n\nRoquefortine belongs to the family of Pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC(O)=C12", "output": "The molecule is 7-Hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen and a plant metabolite. It is a conjugate acid of a genistein(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC/C(C)=C/CC/C(C)=C\\COP(=O)([O-])OP(=O)([O-])[O-]", "output": "The molecule is trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-trans-farnesyl diphosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC1=CC=CC=C1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is an acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a N-methylanthraniloyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C=C\\C(O)/C=C/C=C/C(O)C(O)CCCCCC(=O)[O-]", "output": "The molecule is a docosanoid anion that is the conjugate base of resolvin T3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T3.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCCO[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O", "output": "The molecule is a carbohydrate acid derivative anion in which the anionic species formed by proton loss from the carboxy function of beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl beta-D-galactopyranosiduronic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCC(O)C(O)CCCCCCCCCCCCCCCCCCC1=CC(C)OC1=O", "output": "The molecule is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)[C@](O)(CNC1=NC(C2=NN(CC3=CC=CC=C3F)C(C3=NOC=C3)=C2)=NC=C1F)C(F)(F)F", "output": "The molecule is under investigation in clinical trial NCT03892499 (A Trial to Evaluate the Effect of Itraconazole (ITZ), a CYP3A4 Inhibitor, on the Pharmacokinetics of the Soluble Guanylate Cyclase Stimulator, Olinciguat (IW-1701), in Healthy Volunteers).", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1CCC2=CC=CC=C2[C@@H]1CC1=CC=CC=C1", "output": "The molecule is a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline. It is an enantiomer of a (R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC", "output": "The molecule is a triglyceride in which the 1- and 3-acyl groups are palmitoyl while that at position 2 is oleoyl. It derives from an oleic acid and a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C1=CC=C2OC3=NC(N)=C(C(=O)O)C=C3C(=O)C2=C1", "output": "The molecule is an anti-aphthous ulcer drug. Amlexanox inhibits the synthesis and release of inflammatory mediators, including leukotrienes and histamine, from mast cells, neutrophils, and mononuclear cells. Amlexanox also acts as a leukotriene D4 antagonist and a phosphodiesterase inhibitor. Amlexanox decreases the time ulcers take to heal as well as the pain associated with the ulcers.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=C(C#N)C=CC=C1C1=CC(C2=CN(CC3=CC=CC(C(C)(C)O)=N3)N=N2)=NC(N)=N1", "output": "The molecule is an orally bioavailable antagonist of both the immunomodulatory checkpoint molecules adenosine A2A receptor (A2AR; ADORA2A) and A2B receptor (A2BR; ADORA2B), with potential immunomodulating and antineoplastic activities. Upon administration, etrumadenant competes with tumor-released adenosine for binding to A2AR and A2BR expressed on numerous intra-tumoral immune cells, such as dendritic cells (DCs), natural killer (NK) cells, macrophages and T-lymphocytes. The binding of AB928 to A2AR and A2BR inhibits A2AR/A2BR activity and prevents adenosine-A2AR/A2BR-mediated signaling. A2AR/A2BR inhibition activates and enhances the proliferation of various immune cells, abrogates the adenosine-mediated immunosuppression in the tumor microenvironment (TME) and activates the immune system to exert anti-tumor immune responses against cancer cells, which leads to tumor cell killing. A2AR and A2BR, G protein-coupled signaling receptors, are expressed on the cell surfaces of numerous immune cells. Adenosine is often overproduced by tumor cells and plays a key role in immunosuppression and tumor cell proliferation.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1CNCCC2=CC=C(Cl)C=C21", "output": "The molecule is a selective serotonin agonist that was used as a weight loss agent. Lorcaserin was in clinical use for eight years when it was withdrawn because of concerns regarding an excess in cancer risk after long term use. In prelicensure studies and while in clinical use, lorcaserin was not found to be associated with serum enzyme elevations during therapy or to instances of clinically apparent liver injury.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC1=C(Cl)C=NC=C1Cl)C1=CC=C(OC(F)F)C(OCC2CC2)=C1", "output": "The molecule is a selective inhibitor of phosphodiesterase-4 (PDE-4) that has unique antiinflammatory activity and is used to treat and prevent exacerbations of chronic obstructive pulmonary disease (COPD). Roflumilast has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.", "task": "molecule_captioning", "split": "dev"}
{"input": "CO/C=C(/C(=O)O)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1", "output": "The molecule is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, an aryloxypyrimidine, an enol ether and a nitrile.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)O[C@@H]1C2[C@H]3C[C@H]4C5=NC6=CC=CC=C6[C@]51C[C@@H]2N4[C@@H](C)[C@@H]3CO", "output": "The molecule is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)[C@H]1C/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CC1", "output": "The molecule is a fourteen-membered macrocyclic diterpene consisting of 1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite, a coral metabolite and an animal metabolite. It is a cycloalkatriene, a diterpene and a macrocycle. It derives from a hydride of a cembrane.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)CCC(=O)[C@]1(C)OC(=O)[C@]23CC[C@@H]4C(=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=C)[C@H]13", "output": "The molecule is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative, an oligosaccharide sulfate, a lactone, a ketone and an olefinic compound. It derives from a hydride of a lanostane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCC/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN", "output": "The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl respectively. It has a role as a mouse metabolite. It is functionally related to a cis-vaccenic acid and a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCC1=CC=C(O)C=C1", "output": "The molecule is a monoamine compound derived from the amino acid tyrosine. Tyramine is metabolized by the enzyme monoamine oxidase. In foods, it is often produced by the decarboxylation of tyrosine during fermentation or decay. Foods containing considerable amounts of tyramine include fish, chocolate, alcoholic beverages, cheese, soy sauce, sauerkraut, and processed meat. A large dietary intake of tyramine can cause an increase in systolic blood pressure of 30 mmHg or more. Tyramine acts as a neurotransmitter via a G protein-coupled receptor with high affinity for tyramine called TA1. The TA1 receptor is found in the brain as well as peripheral tissues including the kidney. An indirect sympathomimetic, Tyramine can also serve as a substrate for adrenergic uptake systems and monoamine oxidase so it prolongs the actions of adrenergic transmitters. It also provokes transmitter release from adrenergic terminals.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\\CCCC(=O)O", "output": "The molecule is a prostaglandin J derivative comprising prostaglandin J3 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J3(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1", "output": "The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has a role as a metabolite, an anti-HSV-1 agent and an anti-HIV agent. It derives from a hydride of an oleanane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-), a 2-hydroxy-fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is functionally related to a lauroyl-CoA(4-). It is a conjugate base of a 2-hydroxydodecanoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(=O)O)=N1", "output": "The molecule is a member of the class of benzoic acids that is benzoic acid substituted by (4,6-dimethoxypyrimidin-2-yl)oxy groups at positions 2 and 6. Its sodium salt is used as a broad spectrum post emergent herbicide for the control of grasses, sedges and broadleaf weeds in rice crops. It has a role as a herbicide. It is an aromatic ether, a member of pyrimidines, a member of benzoic acids and a monocarboxylic acid. It is a conjugate acid of a bispyribac(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2OC(=O)[C@@H]1CCC[NH2+]1", "output": "The molecule is a secondary ammonium ion that is the conjugate acid of aculene A, arising from the protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is a conjugate acid of an aculene A.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])[O-]", "output": "The molecule is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a phosphomycoketide C32.", "task": "molecule_captioning", "split": "dev"}
{"input": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)[C@@H]2CC[C@H](C=C1C)ON2C1=CC=CC=C1", "output": "The molecule is under investigation in clinical trial NCT00827190 (Study Evaluating Single Ascending Doses Of ILS-920).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C=CC2=C3C(=CC=N2)C2=CC(O)=CC=C2N13", "output": "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 is functionally related to a canthin-6-one.", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\\C(=O)[C@H](CO)N(C)C1=O", "output": "The molecule is a member of the class of tetramic acids that is trichosetin in which the hydrogen attached to the lactam nitrogen has been replaced by a methyl group. It is produced by the filamentous fungus Fusarium heterosporum. It has a role as an antibacterial agent, a quorum sensing inhibitor, a HIV-1 integrase inhibitor and a fungal metabolite. It is an enol, a member of octahydronaphthalenes, a primary alcohol and a member of tetramic acids. It is functionally related to a trichosetin. It is a conjugate acid of an equisetin(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1", "output": "The molecule is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a lactone, a member of phenols, an aromatic ether, a polyketide and a naphtho-alpha-pyrone. It is functionally related to a nor-toralactone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)C1=CN=C2C=CC(C3=CC(Cl)=C(O)C(Cl)=C3)=NC2=C1NC1CCC(CN(C)C)CC1", "output": "The molecule is an orally available inhibitor of maternal embryonic leucine zipper kinase (MELK) with potential antineoplastic activity. Upon administration, OTS167 binds to MELK, which prevents both MELK phosphorylation and activation; thus inhibiting the phosphorylation of downstream MELK substrates. This may lead to an inhibition of both cell proliferation and survival in MELK-expressing tumor cells. MELK, a serine/threonine kinase, is involved in cancer cell survival, invasiveness and cancer-stem cell formation and maintenance; it is highly upregulated in various types of cancer cells and absent in normal, healthy cells.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=NC=CC=C1O", "output": "The molecule is a monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides. It has a role as a MALDI matrix material. It is a monohydroxypyridine and a monocarboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is functionally related to a 3-hydroxytetracosanoic acid. It is a conjugate acid of a 3-hydroxytetracosanoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "output": "The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1(C)C=CC2=CC(C3=COC4=CC(O)=CC(O)=C4C3=O)=CC(O)=C2O1", "output": "The molecule is a member of the class of 7-hydroxyisoflavones that is 2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one substituted by hydroxy groups at positions 5, 7 and 8'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "C1O[C@H]1[C@H]1CO1", "output": "The molecule is a (R*,R*)-diepoxybutane. It is an enantiomer of a (S,S)-diepoxybutane.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[N+](C)(C)CCCC[C@H]([NH3+])C(=O)[O-]", "output": "The molecule is a zwitterionic form of N(6),N(6),N(6)-trimethyl-L-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine.", "task": "molecule_captioning", "split": "dev"}
{"input": "N[C@@H](CCCNO)C(=O)O", "output": "The molecule is a member of the class of hydroxylamines that is L-ornithine in which one of the N(5)-amino hydrogens is replaced by a hydroxy group. It is a L-ornithine derivative, a member of hydroxylamines and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-hydroxy-L-ornithine zwitterion.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC1=CC=C(C2=CC=CN=C2)O1", "output": "The molecule is a member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is a member of furans and a member of pyridines.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C[C@H](CN)CC(=O)O", "output": "The molecule is an inhibitor of neuronal activity used for therapy of painful neuropathy and as an anticonvulsant. Therapy with pregabalin is not associated with serum aminotransferase elevations, and clinically apparent liver injury from pregabalin has been reported but appears to be quite rare.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC", "output": "The molecule is a cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. It is functionally related to a linoleic acid. It is a conjugate acid of a tetralinoleoyl cardiolipin(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(C(CN(C)C)C2(O)CCCCC2)C=C1", "output": "The molecule is a serotonin and norepinephrine reuptake inhibitor widely used as an antidepressant. Venlafaxine therapy can be associated with transient asymptomatic elevations in serum aminotransferase levels and has been linked to rare instances of clinically apparent acute liver injury.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=CNC1=CN=CN=C1", "output": "The molecule is a member of formamides and a formamidopyrimidine. It is functionally related to a formamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC", "output": "The molecule is an organic radical derived from ethane. It derives from a hydride of an ethane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H](C)C(=O)OCCCC1=CC(OC)=C2OC(C3=CC=C4OCOC4=C3)=CC2=C1", "output": "The molecule is a fatty acid ester obtained by the formal condensation of (S)-2-methylbutyric acid with egonol. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from a (S)-2-methylbutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=C(/C=C/C(C)=C/C=C/C(C)CC(=O)[O-])C(C)(C)CCC1", "output": "The molecule is a retinoid anion that is the conjugate base of all-trans-13,14-dihydroretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a monocarboxylic acid anion. It is a conjugate base of an all-trans-13,14-dihydroretinoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a 3-hydroxytetracosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxytetracoscanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S)-3-hydroxytetracosanoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)OCC(COC(N)=O)C1=CC=CC=C1", "output": "The molecule is an anticonvulsant drug used in the treatment of epilepsy. In particular, in the adult patient population, it can be employed to treat partial seizures (with and without generalization). Alternatively, it is used to treat partial and generalized seizures associated with Lennox-Gastaut syndrome in children. It has a weak inhibitory effect on GABA receptor binding sites.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C1=CC=CC=C1/C=C/C(=O)OC(C)(C)C", "output": "The molecule is a lipophilic dihydropyridine calcium antagonist with an intrinsically slow onset of activity. Due to its long duration of action, lacidipine does not lead to reflex tachycardia. It displays specificity in the vascular smooth muscle, where it acts as an antihypertensive agent to dilate peripheral arterioles and reduce blood pressure. Compared to other dihydropyridine calcium antagonists, lacidipine exhibits a greater antioxidant activity which may confer potentially beneficial antiatherosclerotic effects. Lacidipine is a highly lipophilic molecule that interacts with the biological membranes. Through radiotracer analysis, it was determined that lacidipine displays a high membrane partition coefficient leading to accumulation of the drug in the membrane and slow rate of membrane washout. When visualized by small-angle X-ray diffraction with angstrom resolution to examine its location within the membranes, lacidipine was found deep within the membrane's hydrocarbon core. These results may explain the long clinical half-life of lacidipine.   In randomised, well-controlled trials, administration of daily single-dose lacidipine ranging from 2-6 mg demonstrated comparable antihypertensive efficacy similar to that of other long-acting dihydropyridine calcium antagonists, thiazide diuretics, atenolol (a beta-blocker) and enalapril (an ACE inhibitor). It is available as once-daily oral tablets containing 2 or 4 mg of the active compound commonly marketed as Lacipil or Motens. It is not currently FDA-approved.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O", "output": "The molecule is a dipeptide formed from two L-asparagine units. It has a role as a Mycoplasma genitalium metabolite. It is functionally related to a L-asparagine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "output": "The molecule is a methyl-branched fatty acid that is triacontanoic acid (melissic acid) substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a triacontanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C(=O)[O-])[C@@H]1CC/C(C)=C/CC/C(C)=C/[C@H]1O", "output": "The molecule is a monocarboxylic acid anion. It is functionally related to a costunolide.", "task": "molecule_captioning", "split": "dev"}
{"input": "COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\O)C3=CSC(N)=N3)[C@H]2SC1", "output": "The molecule is a third-generation cephalosporin with antibacterial activity. Cefdaloxime binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", "output": "The molecule is conjugate base of biotin arising from deprotonation of the carboxy group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a biotin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN1N=C(C(=O)O)C(=O)C2=CC3=C(C=C21)OCO3", "output": "The molecule is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is a member of cinnolines, an oxo carboxylic acid and an oxacycle.", "task": "molecule_captioning", "split": "dev"}
{"input": "C1=C2C=CC=CC2=COC1", "output": "The molecule is an isochromene. It is a tautomer of a 1H-isochromene.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O2)C=C1", "output": "The molecule is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxycytidine 5'-diphosphate (dCDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCDP.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(=O)OC(/C=C/C2=CC=CC=C2)C1", "output": "The molecule is https://www.chemicalbook.com/ProductChemicalPropertiesCB9738874_EN.htm It has a role as a glycine receptor antagonist.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=NC=C(C(=O)O)C(C(=O)O)=C1O", "output": "The molecule is a monohydroxypyridine and a member of methylpyridines. It is functionally related to a cinchomeronic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylate and a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCC/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN", "output": "The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C1=CC=C(N=P(NC2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1", "output": "The molecule is a phosphinamidine. It is functionally related to a P,P-diphenylphosphinimidic amide.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Cr]", "output": "The molecule is a transition element with the chemical symbol Cr and atomic number 24 that belongs to Group 6 of the periodic table. It is used in various chemical, industrial and manufacturing applications such as wood preservation and metallurgy. The uses of chromium compounds depend on the valency of chromium, where trivalent Cr (III) compounds are used for dietary Cr supplementation and hexavalent Cr (VI) compounds are used as corrosion inhibitors in commercial settings and are known to be human carcinogens. Humans can be exposed to chromium via ingestion, inhalation, and dermal or ocular exposure. Trivalent chromium (Cr(III)) ion is considered to be an essential dietary trace element as it is involved in metabolism of blood glucose, regulation of insulin resistance and metabolism of lipids. Clinical trials and other studies suggest the evidence of chromium intake improving glucose tolerance in patients with Type I and II diabetes, however its clinical application in the standard management of type II diabetes mellitus is not established. Chromium deficiency has been associated with a diabetic-like state, impaired growth, decreased fertility and increased risk of cardiovascular diseases.  According to the National Institute of Health, the daily dietary reference intake (DRI) of chromium for adult male and non-pregnant female are 35 μg and 25 μg, respectively. Chromium picolinate capsules may be used as nutritional adjuvant in patients with or at risk of type 2 diabetes mellitus (T2DM) to improve blood sugar metabolism and stabilize the levels of serum cholesterol. Chromium chloride is available as an intravenous injection for use as a supplement to intravenous solutions given for total parenteral nutrition (TPN).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN(CC)C(=O)[C@H]1CCCC2=C1C1=C(OC)C=CC=C1N2CCF", "output": "The molecule is under investigation in clinical trial NCT02350426 (A Study to Assess Inflammation in Rheumatoid Arthritis Using Molecular Imaging Techniques).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "output": "The molecule is a phosphatidylcholine O-38:6 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-38:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O", "output": "The molecule is a cyclitol phosphate that is validone carrying a single monophosphate substituent at position 7. It is a cyclitol phosphate, a triol and a hydroxycyclohexanone. It is functionally related to a validone. It is a conjugate acid of a validone 7-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)OC[C@H]1O[C@@H](OC[C@H]2OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O", "output": "The molecule is an acetate ester formed by total acetylation of gentiobiose. It is an acetate ester and a disaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[NH+]=C1NC(=O)[C@H]([C@H](C)C2=CNC3=CC=CC=C23)O1", "output": "The molecule is an organic cation obtained by protonation at position 3 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an indolmycin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@H]8[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@H](C)O[C@@H](O[C@H]%12[C@@H](O[C@H]%13[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%14[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%14O)[C@@H]%13NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]%12O)[C@@H]%11O)[C@@H]%10O)[C@@H]9NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O", "output": "The molecule is the amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages. It has a role as a hapten.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=S(=O)(O)OC1=CC=C2C=CNC2=C1", "output": "The molecule is a member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of indoles. It is a conjugate acid of a 6-hydroxyindole sulfate(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](C1CC1)[C@@](O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1", "output": "The molecule is the (2S,3R)-stereoisomer of 2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol. It is an enantiomer of a (2R,3S)-cyproconazole.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]", "output": "The molecule is a dicarboxylate resulting from deprotonation of both carboxy groups of kainic acid, and protonation of its amine group. Major species at pH 7.3. It is a conjugate base of a kainic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC(=O)OC(CO)CO", "output": "The molecule is a 2-monoglyceride where the acyl group is dodecanoyl (lauroyl). It is a 2-monoglyceride and a dodecanoate ester.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1", "output": "The molecule is a purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a fundamental metabolite. It is a purines D-ribonucleoside and a member of guanosines. It is functionally related to a guanine.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]([NH2+]CCC(=O)[O-])C(=O)[O-]", "output": "The molecule is conjugate base of (R)-beta-alanopine. It is a conjugate base of a (R)-beta-alanopine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCC(CCCC)COS(=O)(=O)[O-]", "output": "The molecule is an organosulfate oxoanion that is the conjugate base of 2-butyloctyl hydrogen sulfate, obtained by deprotonation of the sulfate group. Major microspecies at pH 7.3. It is a conjugate base of a 2-butyloctyl hydrogen sulfate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN(CC)[C@H](C)C(=O)C1=CC=CC=C1", "output": "The molecule is the (R)-enantiomer of amfepramone. It is an enantiomer of a (S)-diethylpropion.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CO[C@@H](O)[C@H]2[C@@H]1CC[C@@H]2C", "output": "The molecule is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted by methyl groups at positions 4 and 7 and a hydroxy group at position 1 (the 1R,4aS,7S,7aR-stereoisomer). It has a role as a plant metabolite. It is a lactol and an iridoid monoterpenoid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC(C)(C)C1=C(/C=C2/N=C([O-])C(=C)NC2=O)C2=CC=CC=C2N1", "output": "The molecule is major microspecies at pH 7.3.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylundecanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is functionally related to a 3-methylundecanoic acid. It is a conjugate acid of a 3-methylundecanoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)[C@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@@H](OC(=O)C=CC2=CC(OC)=C(OC)C(OC)=C2)[C@@H]1OC)C1=CC=C(OC)C=C1N4", "output": "The molecule is an angiotensin-converting enzyme inhibitor used as an antihypertensive drug. It is an alkaloid obtained from Rauwolfia serpentina and other species of Rauwolfia.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)(O)O)OC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C", "output": "The molecule is the 2,3-bis-O-(geranylgeranyl)- derivative of sn-glycerol 1-phosphate. It is a conjugate acid of a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC(O)=CC(O)=C1C(=O)C1=C([O-])C=C(O)C=C1[O-]", "output": "The molecule is major microspecies at pH 7.3.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCNC(=O)[C@H](CO)NC(=O)[C@H](O)C1=CC=CC=C1", "output": "The molecule is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a monocarboxylic acid amide and a L-serine derivative.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)C1=CC=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1", "output": "The molecule is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NADP(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)/C=C/CCCCCCO", "output": "The molecule is a monounsaturated fatty acid that is (2E)-non-2-enoic acid in which one of the hydrogens at position 9 is replaced by a hydroxy group. It is a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monounsaturated fatty acid and an omega-hydroxy-medium-chain fatty acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-octadecenoic acid. It derives from a cis-vaccenic acid. It is a conjugate acid of an (11Z)-octadecenoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC", "output": "The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC/C=C\\C=O", "output": "The molecule is a 2-hexenal in which the olefinic double bond has Z configuration. It has a role as a plant metabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O", "output": "The molecule is a ten-membered oligopeptide comprising D-arginyl, L-arginyl, L-prolyl, (4R)-4-hydroxy-L-prolyl, glycyl, L-phenylalanyl, L-seryl, D-phenylalanyl, L-phenylalanyl and L-arginine residues joined in sequence. It has a role as a bradykinin receptor antagonist. It derives from a bradykinin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C[C@@](O)(CO)CC(O)=C1[O-]", "output": "The molecule is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Na+];[O-][Br+2]([O-])[O-]", "output": "The molecule is an inorganic sodium salt having bromate as the counterion. It has a role as an oxidising agent and a nephrotoxin. It is a bromate salt and an inorganic sodium salt.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=CC(S(=O)(=O)O)=CC(C(=O)O)=C1O", "output": "The molecule is a crystalline solid. Used in the spectrofluorimetric determination of aluminum.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O", "output": "The molecule is a diterpene alkaloid. It is functionally related to an aconitane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC", "output": "The molecule is a glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It is functionally related to a D-glucopyranuronic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O", "output": "The molecule is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O", "output": "The molecule is a fatty acid-taurine conjugate derived from arachidonic acid. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyltaurine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CC1CCC(C(=O)OC2=CC=C(CCC(=O)OCC3=CC=CC=C3)C=C2)CC1", "output": "The molecule is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of a benzyl cetraxate.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO", "output": "The molecule is a ketoaldonic acid. It is functionally related to a L-idonic acid and a L-gulonic acid. It is a conjugate acid of a 2-dehydro-L-idonate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methyltetradecanoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])CCC1=CC=C(O)C=C1", "output": "The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of phloretic acid, arising from deprotonation of the carboxy group. It is functionally related to a propionate. It is a conjugate base of a phloretic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[Se]([O-])[O-]", "output": "The molecule is a selenium oxoanion. It is a conjugate base of a hydrogenselenite.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN1C2=CC3=C(C=C2C(C)=CC1(C)C)/C(=C/C=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])C2=CC=C(S(=O)(=O)[O-])C=C2C1(C)CCCC(=O)O)C=C(C1=CC=CC=C1)O3", "output": "The molecule is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC", "output": "The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It is a sphingomyelin 30:1 and a sphingomyelin d18:1.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[N+]12CCC3=CC=CC=C3[C@@H]1CC1=CC=CC=C1C2", "output": "The molecule is a quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. It derives from an alpha-berbine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O", "output": "The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isomyristic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isomyristic acid. It is a conjugate acid of an isomyristoyl-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=CC(N2CCN(C3=NC4=C(F)C=CC=C4[C@H](CC(=O)O)N3C3=CC(C(F)(F)F)=CC=C3OC)CC2)=C1", "output": "The molecule is a Cytomegalovirus DNA Terminase Complex Inhibitor. The mechanism of action of it is as a DNA Terminase Complex Inhibitor, and Cytochrome P450 3A Inhibitor, and Organic Anion Transporting Polypeptide 1B1 Inhibitor, and Organic Anion Transporting Polypeptide 1B3 Inhibitor, and Cytochrome P450 2C8 Inhibitor, and Cytochrome P450 2C9 Inducer, and Cytochrome P450 2C19 Inducer.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@@]21C", "output": "The molecule is a limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butan-4-olide. It derives from an azadirone.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)C1=CNC2=CC=CC=C12", "output": "The molecule is an omega-hydroxy fatty acid ascaroside that is bhos#18 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It is functionally related to a bhos#18 and a (3R)-3,11-dihydroxyundecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC", "output": "The molecule is a very long-chain fatty acid anion that is the conjugate base of keto mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a branched-chain fatty acid anion, a very long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a keto mycolic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Xe]", "output": "The molecule is the stable isotope of xenon with relative atomic mass 128.904780, 26.4 atom percent natural abundance and nuclear spin 1/2. It is a xenon(0) and a xenon atom.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC1=C2CC3=C(CC)C(CC)=C(CC4=C(CC)C(CC)=C(CC5=C(CC)C(CC)=C(CC6=C(CC)C(CC)=C(CC(=C1CC)O2)O6)O5)O4)O3", "output": "The molecule is a substituted calixfuran. It derives from a hydride of a calix[5]furan.", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C(C=O)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=O", "output": "The molecule is an apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions. It is an enal, an apo carotenoid sesquiterpenoid and a dialdehyde.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Cr]", "output": "The molecule is a naturally occurring heavy metal found in the environment commonly in trivalent, Cr(III), and hexavalent, Cr(VI), forms. The reduction of Cr(VI) to Cr(III) results in the formation of reactive intermediates that contribute to the cytotoxicity, genotoxicity and carcinogenicity of Cr(VI)-containing compounds. The major non-occupational source of chromium for humans is food such as vegetables, meat, urban air, hip or knee prostheses and cigarettes. Cr(VI) is a widely used in industrial chemicals, extensively used in paints, metal finishes, steel including stainless steel manufacturing, alloy cast irons, chrome and wood treatment. On the contrary, Cr(III) salts such as chromium polynicotinate, chromium chloride and chromium picolinate (CrP) are used as micronutrients and nutritional supplements and have been demonstrated to exhibit a significant number of health benefits in animals and humans. Physiologically, it exists as an ion in the body. Chromium enters the body through the lungs, gastro-intestinal tract and to a lesser extent through skin. Inhalation is the most important route for occupational exposure, whereas non-occupational exposure occurs via ingestion of chromium-containing food and water. Regardless of route of exposure Cr(III) is poorly absorbed whereas Cr(VI) is more readily absorbed. Further, absorption of Cr(VI) is poorer by oral route, it is thus not very toxic when introduced by the oral route. But chromium is very toxic by dermal and inhalation routes and causes lung cancer, nasal irritation, nasal ulcer, hypersensitivity reactions and contact dermatitis. All the ingested Cr(VI) is reduced to Cr(III) before entering in the blood stream. The main routes for the excretion of chromium are via kidney/urine and the bile/feces. Cr(III) is unable to enter into the cells but Cr(VI) enters through membrane anionic transporters. Intracellular Cr(VI) is metabolically reduced to Cr(III). Cr(VI) does not react with macromolecules such as DNA, RNA, proteins and lipids. However, both Cr(III) and the reductional intermediate Cr(V) are capable of co-ordinate, covalent interactions with macromolecules. Chromium is an essential nutrient required by the human body to promote the action of insulin for the utilization of sugars, proteins and fats. CrP has been used as nutritional supplement; it controls blood sugar in diabetes and may reduce cholesterol and blood pressure levels. Chromium increases insulin binding to cells, insulin receptor number and activates insulin receptor kinase leading to increased insulin sensitivity. But high doses of chromium and long term exposure of it can give rise to various, cytotoxic and genotoxic reactions that affect the immune system of the body. However, the mechanism of the Cr(VI)-induced cytotoxicity is not entirely understood. A series of in vitro and in vivo studies have demonstrated that Cr(VI) induces oxidative stress through enhanced production of reactive oxygen species (ROS) leading to genomic DNA damage and oxidative deterioration of lipids and proteins. A cascade of cellular events occur following Cr(VI)-induced oxidative stress including enhanced production of superoxide anion and hydroxyl radicals, increased lipid peroxidation and genomic DNA fragmentation, modulation of intracellular oxidized states, activation of protein kinase C, apoptotic cell death and altered gene expression. Some of the factors in determining the biological outcome of chromium exposure include the bioavailability, solubility of chromium compounds and chemical speciation, intracellular reduction and interaction with DNA. The chromium genotoxicity manifests as several types of DNA lesions, gene mutations and inhibition of macromolecular synthesis. Further, chromium exposure may lead to apoptosis, premature terminal growth arrest or neoplastic transformation. Chromium-induced tumor suppressor gene p53 and oxidative processes are some of the major factors that may determine the cellular outcome. Studies have utilized these approaches to understand the interrelationship between chromium-induced genotoxicity, apoptosis and effects on immune response. (A7701).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(O)C1=CC=CC=C1", "output": "The molecule is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1/C(=C/C2=CC(O)=C(O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12", "output": "The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of bracteatin via a glycosidic linkage. It derives from a bracteatin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C", "output": "The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O", "output": "The molecule is a branched amino pentasacccharide that is D-galactopyranose that has been glycosylated by 2-acetamido-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups at positions 4 and 6.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(N[C@H](CO)[C@H](O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl", "output": "The molecule is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite, a Mycoplasma genitalium metabolite and a geroprotector. It is an organochlorine compound, a diol, a C-nitro compound and a carboxamide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC", "output": "The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "output": "The molecule is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of arachidonic acid. It has a role as an antibacterial agent and a mouse metabolite. It derives from an arachidonic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCNC(=O)[C@@H](NC(=O)[C@H](N)C1=CC=C(O)C=C1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1", "output": "The molecule is a monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from an amoxicillin. It is a conjugate acid of an amoxicilloyl-butylamine(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O", "output": "The molecule is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCNCC4)C=N3)N=C2N1C1CCCC1", "output": "The molecule is an orally available cyclin-dependent kinase (CDK) inhibitor targets at cyclin D1/CDK4 and cyclin D3/CDK6 cell cycle pathway, with potential antineoplastic activity. Ribociclib specifically inhibits CDK4 and 6, thereby inhibiting retinoblastoma (Rb) protein phosphorylation. Inhibition of Rb phosphorylation prevents CDK-mediated G1-S phase transition, thereby arresting the cell cycle in the G1 phase, suppressing DNA synthesis and inhibiting cancer cell growth. Overexpression of CDK4/6, as seen in certain types of cancer, causes cell cycle deregulation.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCOC1=CC=C2NC=C(CCN)C2=C1;O=C(O)C(=O)O", "output": "The molecule is an oxalate salt obtained by reaction of 5-nonyloxytryptamine with one equivalent of oxalic acid. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It contains a 5-nonyloxytryptaminium(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)O)OO)OO", "output": "The molecule is a docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a docosanoid, a long-chain fatty acid and a hydroperoxy polyunsaturated fatty acid. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C[C@H](CN)CC(=O)O", "output": "The molecule is structurally similar to gamma-aminobutyric acid (GABA) - an inhibitory neurotransmitter. It may be used to manage neuropathic pain, postherpetic neuralgia, and fibromyalgia among other conditions. Although as per the FDA Label the mechanism of action has not been definitively defined, there is evidence that pregabalin exerts its effects by binding to the α2δ subunit of voltage-dependent calcium channels. Pregabalin is marketed by Pfizer under the trade name Lyrica and Lyrica Cr (extended release). It may have dependence liability if misused but the risk appears to be highest in patients with current or past substance use disorders.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C", "output": "The molecule is a broad spectrum antimicrobial, anti-leishmanial, phospholipid drug that was originally developed in the 1980s as an anti-cancer agent. It is currently the only recognized oral agent used to treat visceral, cutaneous, and mucosal forms of leishmaniasis, a neglected tropical disease. It can be administered topically or orally and is only indicated in patients aged 12 years or older. The CDC has also recommended it as a first line treatment for free-living amebae (FLA) infections such as primary amebic meningoencephalitis and granulomatous amebic encephalitis.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(N/N=C/C1=COC2=CC=CC=C2C1=O)C1=CC=CN=C1", "output": "The molecule is a carbohydrazide that is nicotinohydrazide in which the terminal nitrogen has undergone formal condensation with the aldehyde group of 4-oxo-4H-chromene-3-carbaldehyde. It is an inhibitor of STAT5 (Signal Transducer and Activator of Transcription 5) protein. It has a role as a signal transducer and activator of transcription 5 protein inhibitor. It is a carbohydrazide, a member of chromones and a member of pyridines.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)C[C@H]1C2=CC(O)=C(O)C=C2OC2=CC(O)=C3C[C@@H](O)[C@@H](C4=CC=C(O)C(O)=C4)OC3=C21", "output": "The molecule is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12S stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound, a polyphenol, a methyl ester and a member of catechols.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CCC(=O)NCCC1=CN=CN1", "output": "The molecule is a primary ammonium ion obtained by protonation of the primary amino group of carcinine; major species at pH 7.3. It is a conjugate acid of a carcinine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)[C@H]1O[C@@H](OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O", "output": "The molecule is a glycosyloxyflavone and a monosaccharide sulfate that is the 8-O-beta-D-glucuronopyranoside-3''-O-sulfate derivative of hypolaetin. It has been isolated from the seeds of Theobroma grandiflorum and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone and a monosaccharide sulfate. It is functionally related to a hypolaetin.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=C(S(=O)(=O)[O-])C=C2C(=O)N(C3=CC=C([O-])C(C(=O)O)=C3)C(=O)C3=C2C1=CC=C3;[Na+];[Na+]", "output": "The molecule is an organic sodium salt resulting from the formal condensation of Chrome fast yellow 8GL (acid form) with two equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Chrome fast yellow 8GL(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "N#CC1=CC=C(N2CCN(CC3=CC=C4C5=C(CCCN5)C(=O)NC4=C3)CC2)N=C1", "output": "The molecule is an orally bioavailable second-generation inhibitor of the nuclear enzymes poly(ADP-ribose) polymerase (PARP) type 1 (PARP1) and 2 (PARP2) and tankyrase (TNK; TNKS; TANK) 1 and 2, with potential chemo/radiosensitizing and antineoplastic activities. Upon oral administration, nesuparib selectively and simultaneously targets and binds to PARP1/2 and TNK1/2. Inhibiting PARP activity prevents PARP-mediated DNA repair of single-strand DNA breaks via the base-excision repair pathway. This enhances the accumulation of DNA strand breaks and promotes genomic instability and eventually leads to apoptosis. This may enhance the cytotoxicity of DNA-damaging agents. Inhibiting TNK activity blocks the tankyrase-mediated poly(ADP-ribosyl)ation of multiple target proteins including various tumor suppressors. This may include the blockage of the poly(ADP-ribosyl)ation and destabilization of AXIN, a negative regulator of beta-catenin, thereby stabilizing AXIN. This prevents Wnt/beta-catenin signaling and may inhibit the activation of transcription of a wide range of Wnt/beta-catenin target genes. This may suppress proliferation of cancer cells in which Wnt/beta-catenin signaling is overactivated. PARP catalyzes post-translational ADP-ribosylation of nuclear proteins that signal and recruit other proteins to repair damaged DNA and is activated by single-strand DNA breaks. The PARP-mediated repair pathway is dysregulated in a variety of cancer cell types. TNK, a member of the PARP family, plays an important role in the regulation of the Wnt/beta-catenin signaling pathway.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(=O)C1=C(Cl)C=CC(Cl)=C1OC", "output": "The molecule is the methyl ester of dicamba. It has a role as an agrochemical, an environmental contaminant, a herbicide and a synthetic auxin. It is a dichlorobenzene, a monomethoxybenzene and a methyl ester. It is functionally related to a dicamba.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O", "output": "The molecule is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. It is functionally related to an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O", "output": "The molecule is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones, a pentol and an acetate ester.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C", "output": "The molecule is a diterpenoid that is ent-cassa-12,15-diene carrying oxo and hydroxy substituents at positions 2 and 3beta respectively. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diterpenoid, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from a hydride of an ent-cassa-12,15-diene.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCC[C@@H](C)C=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "output": "The molecule is a 26-oxo steroid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding aldehyde. It is a 7-oxo steroid, a cholestanoid, a 26-oxo steroid, an oxysterol, a 3beta-sterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It is functionally related to a cholesterol.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C", "output": "The molecule is a microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a xenobiotic, an environmental contaminant and a bacterial metabolite. It is an organic molecular entity and a microcystin.", "task": "molecule_captioning", "split": "dev"}
{"input": "CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21", "output": "The molecule is a adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]", "output": "The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3. It derives from a D-psicose. It is a conjugate base of a D-psicose 6-phosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H](C1=NC(C2=CC=C(C#N)C=C2)=CS1)[C@](O)(CN1C=NC=N1)C1=CC=C(F)C=C1F", "output": "The molecule is a member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wall and fungal cell death. (NCIO4) It has a role as an ergosterol biosynthesis inhibitor, an antifungal drug, an EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor and an antileishmanial agent. It is a member of triazoles, a member of fluorobenzenes, a tertiary alcohol, a member of 1,3-thiazoles and a nitrile.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C[C@H](O)CCCCCCO", "output": "The molecule is a dihydroxy monocarboxylic acid that is 9-hydroxynonanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a dihydroxy monocarboxylic acid, a (3R)-3-hydroxy fatty acid and an omega-hydroxy-medium-chain fatty acid. It is functionally related to a 9-hydroxynonanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4[C@@H](O)C(=O)O[C@H](C[C@@H]12)[C@@]43C", "output": "The molecule is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12 and 15, oxo groups at positions 2 and 16 and a beta-D-glucopyranosyloxy residue at position 21. It has been isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, an enone, an organic heterotetracyclic compound, a tetrol, a quassinoid, a terpene glycoside, a monosaccharide derivative, a beta-D-glucoside and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC", "output": "The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d38:1). It derives from an icosanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=C[C@H](O)[C@@](O)(C(=O)O)C=C1", "output": "The molecule is a cyclohexadienedicarboxylic acid. It is a conjugate acid of a (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(OC5OC(CO)C(O)C(O)C5O)C=CC=C43)C2=C1", "output": "The molecule is a popular herbal laxative that is available without prescription. Senna is generally safe and well tolerated, but can cause adverse events including clinically apparent liver injury when used in high doses for longer than recommended periods.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC2=C(C=C1OC)CN(C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)O)[C@H](C(=O)O)C2", "output": "The molecule is a non-sulfhydryl angiotensin converting enzyme (ACE) inhibitor with antihypertensive activity. Moexiprilat competitively inhibits ACE, thereby blocking the conversion of angiotensin I to angiotensin II. This prevents the actions of the potent vasoconstrictor angiotensin II and leads to vasodilatation. This agent also prevents angiotensin II-induced aldosterone secretion by the adrenal cortex, thereby promoting diuresis and natriuresis.", "task": "molecule_captioning", "split": "dev"}
{"input": "NNC(=O)NN1C(=O)C2=C3C(=CC(S(=O)(=O)[O-])=C(N)C3=CC(S(=O)(=O)[O-])=C2)C1=O;[Li+];[Li+]", "output": "The molecule is an organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion. It has a role as a fluorochrome. It contains a lucifer yellow carbohydrazide dye(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC", "output": "The molecule is a wax ester obtained by the formal condensation of hexadecan-1-ol with oleic acid. It is functionally related to an oleic acid and a hexadecan-1-ol.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])CCC1=CC=C(O)C=C1", "output": "The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of phloretic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a phloretic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO", "output": "The molecule is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. It derives from an octaethylene glycol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1", "output": "The molecule is a duloxetine. It is an enantiomer of a (R)-duloxetine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNC(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)C=C1", "output": "The molecule is an orally bioavailable, small-molecule focal adhesion kinase (FAK) inhibitor with potential antiangiogenic and antineoplastic activities. Defactinib inhibits FAK, which may prevent the integrin-mediated activation of several downstream signal transduction pathways, including those involving RAS/MEK/ERK and PI3K/Akt, thus inhibiting tumor cell migration, proliferation, survival, and tumor angiogenesis. The tyrosine kinase FAK, a signal transducer for integrins, is normally activated by binding to integrins in the extracellular matrix (ECM) but may be upregulated and constitutively activated in various tumor cell types.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])CCC(=O)[O-]", "output": "The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate, a dicarboxylic acid dianion and a succinate. It is a conjugate base of a succinate(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCC2CCC2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC", "output": "The molecule is a glycophytoceramide having a 4-O-(cyclobutylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4\"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "output": "The molecule is a phosphatidylcholine O-38:3 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-38:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It is functionally related to an all-cis-icosa-8,11,14-trienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN(CCOC(C)=O)C1=CC=C(N=NC2=NC=C([N+](=O)[O-])S2)C(C)=C1", "output": "The molecule is a monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has a role as a dye, a hapten and an allergen. It is a member of 1,3-thiazoles, a monoazo compound and a tertiary amine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O", "output": "The molecule is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->4)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]2[C@@H](O)C1", "output": "The molecule is a polyketide obtained by hydrolysis of the pyranone ring of monacolin J. It has a role as a fungal metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a member of hexahydronaphthalenes. It derives from a monacolin J. It is a conjugate acid of a monacolin J carboxylate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C(C(=O)C2=CC=CC=C2)=C1O", "output": "The molecule is a member of the class of benzophenones that is benzophenone substituted by a geranyl group at position 3 and hydroxy groups at positions 2, 4 and 6 respectively. Isolated from Leontonyx and Garcinia vieillardii, it exhibits a significant antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of benzophenones and a polyphenol.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC(O)=C12", "output": "The molecule is one of several known isoflavones. Isoflavones compounds, such as genistein and daidzein, are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. Genistein is a natural bioactive compound derived from legumes and has drawn because of its potentially beneficial effects on some human degenerative diseases. It has a weak estrogenic effect and is a well-known non-specific tyrosine kinase inhibitor at pharmacological doses. Epidemiological studies show that genistein intake is inversely associated with the risk of cardiovascular diseases. Data suggests a protective role of genistein in cardiovascular events. However, the mechanisms of the genistein action on vascular protective effects are unclear. Past extensive studies exploring its hypolipidemic effect resulted in contradictory data. Genistein also is a relatively poor antioxidant. However, genistein protects against pro-inflammatory factor-induced vascular endothelial barrier dysfunction and inhibits leukocyte-endothelium interaction, thereby modulating vascular inflammation, a major event in the pathogenesis of atherosclerosis. Genistein exerts a non-genomic action by targeting on important signaling molecules in vascular endothelial cells (ECs). Genistein rapidly activates endothelial nitric oxide synthase and production of nitric oxide in ECs. This genistein effect is novel since it is independent of its known effects, but mediated by the cyclic adenosine monophosphate/protein kinase A (cAMP/PKA) cascade. Genistein directly stimulates the plasma membrane-associated adenylate cyclases, leading to activation of the cAMP signaling pathway. In addition, genistein activates peroxisome proliferator-activated receptors, ligand-activated nuclear receptors important to normal vascular function. Furthermore, genistein reduces reactive oxygen species (ROS) by attenuating the expression of ROS-producing enzymes. These findings reveal the roles for genistein in the regulation of vascular function and provide a basis for further investigating its therapeutic potential for inflammatory-related vascular disease.  (A3190).", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)C1CCC(C(=O)O)C(O)C1", "output": "The molecule is a hydroxy monocarboxylic acid. It is functionally related to a cyclohexanecarboxylic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)NCCC[NH3+]", "output": "The molecule is an organic cation obtained by protonation of the free amino group of any N-monoacetylalkane-alpha,omega-diamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-monoacetylalkane-alpha,omega-diamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "output": "The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a butylglucosinolate.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC([C@H](O)[C@H](CO)OC2=C(OC)C=C(C3=CC(=O)C4=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4O3)C=C2OC)=CC=C1O", "output": "The molecule is a dihydroxyflavone that is tricin 4'-O-(threo-beta-guaiacylglyceryl) ether in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a monohydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin and a (+)-(7S,8S)-guaiacylglycerol.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CC1=C([O-])NC(/C=C2\\N=C(C3=C(C(=O)OC)C(=O)C4=C3NC(CC3=C(CC)C(C)=C(C=O)N3)=C4C)[C@@H](CCC(=O)[O-])[C@@H]2C)=C1C", "output": "The molecule is dianion of red chlorophyll catabolite. It is a conjugate base of a red chlorophyll catabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C=C1/CN2CCC3=C(NC4=CC=CC=C34)[C@@H](C(=O)OC)[C@H]1CC2", "output": "The molecule is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7S is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16S)-deshydroxymethyl-stemmadenine(1+).", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)NOCCO)C=C21", "output": "The molecule is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, a member of bromobenzenes, a member of monofluorobenzenes, a hydroxamic acid ester and a secondary amino compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCC(=O)CCC(=O)O", "output": "The molecule is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as a photosensitizing agent, an antineoplastic agent, a dermatologic drug, a prodrug, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a delta-amino acid and a 4-oxo monocarboxylic acid. It is functionally related to a 4-oxopentanoic acid. It is a conjugate base of a 5-ammoniolevulinic acid. It is a conjugate acid of a 5-aminolevulinate. It is a tautomer of a 5-ammoniolevulinate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCC(=O)N(C1=CC=CC=C1)[C@@]1(C(=O)OC)CCN(CCC2=CC=CC=C2)C[C@H]1C", "output": "The molecule is an analog of fentanyl and is one of the most potent opioids available today. It displays most similarity to carfentanil (4-carbomethoxyfentanyl) and is considered to be slightly more potent than this drug.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC(=O)C1=CC=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1", "output": "The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 2-hydro-beta-NAD.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)C2=CNC3=CC=CC=C23)C[C@H]1O", "output": "The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (7R)-7-hydroxyoctanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#14 and a (7R)-7-hydroxyoctanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C", "output": "The molecule is a phosphatidylcholine O-38:3 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-38:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C[C@](C)(CC/C=C(\\C)CC/C=C(\\C)CC/C=C(/C)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O", "output": "The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC", "output": "The molecule is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=[NH+]C=C(CO)C(C=O)=C1O", "output": "The molecule is a pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a conjugate acid of a pyridoxal.", "task": "molecule_captioning", "split": "dev"}
{"input": "[Mn]", "output": "The molecule is a mineral with formula of Mn. The corresponding IMA (International Mineralogical Association) number is  . The IMA symbol is  .", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O", "output": "The molecule is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has a role as a plant metabolite. It is a glycoside, an organic hydroxy compound and a dicarboxylic acid monoester. It derives from a nonanedioic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=C(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])NC(=O)NC1=O", "output": "The molecule is dianion of 5-amino-6-(5-phosphoribitylamino)uracil arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-6-(5-phospho-D-ribitylamino)uracil.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC", "output": "The molecule is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CO[C@@H]1O[C@H](C=C(C)C)C[C@H]1[C@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C", "output": "The molecule is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trisaccharide derivative, a member of oxolanes, a triterpenoid saponin and a tirucallane triterpenoid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]([C@@H]1O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@H](O)[C@@H]1NC(C)=O)[C@H](C)O", "output": "The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-pseudaminic acid. It derives from a pseudaminate. It is a conjugate base of a CMP-pseudaminic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OCCCCCCCC(=O)O)[C@H](O)C[C@H]1O", "output": "The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic 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 an 8-hydroxyoctanoic acid. It is a conjugate acid of an oscr#14(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)CO)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O", "output": "The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC1=CC(C)=C2C=CC=C(OCC3=C(Cl)C=CC(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)C4=CC=C(C(=N)N)C=C4)=C3Cl)C2=N1", "output": "The molecule is a selective, very potent, small-molecule Bradykinin B2 receptor antagonist. It is developed for the for the treatment of traumatic brain injury (TBI).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)N[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O", "output": "The molecule is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from an alpha-D-galactofuranose and a N-acetyl-beta-D-glucosamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C", "output": "The molecule is the cartenoid ether that is the methyl ether of 3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol.", "task": "molecule_captioning", "split": "dev"}
{"input": "NCCSSCCN", "output": "The molecule is an organic disulfide obtgained by oxidative dimerisation of cysteamine. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is an organic disulfide and a primary amino compound. It is functionally related to a cysteamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]", "output": "The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. It derives from a lauroyl-CoA(4-). It is a conjugate base of a 2-hydroxydodecanoyl-CoA.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\\CCCCCCCC", "output": "The molecule is a 1,3-diglyceride with both acyl groups specified as oleoyl. It is a 1,3-diglyceride, a dioleoylglycerol and a diacylglycerol (18:1/0:0/18:1). It derives from an oleic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC(=O)C1=C(F)C=CC=C1F)NC1=CC=C(Cl)C=C1", "output": "The molecule is a benzoylurea insecticide that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 4-chlorophenyl group, and a hydrogen attached to the other nitrogen is replaced bgy a 2,6-difluorobenzoyl group. It has a role as an insect sterilant. It is a benzoylurea insecticide and a member of monochlorobenzenes. It is functionally related to a 1,3-difluorobenzene.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O", "output": "The molecule is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It is functionally related to a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "C=CCC1(C(C)C#CCC)C(=O)N(C)C(=O)N=C1[O-]", "output": "The molecule is the cation resulting from the removal of a proton from the N(3) position of methohexital. It is a conjugate base of a methohexital.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CC(=O)O[C@@H]1/C=C\\C=C\\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(C6=CC=CC=C6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C", "output": "The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an ortho ester, an epoxide and a terpene lactone.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=C(CC=C(C)C)C(C2=CNC3=CC=CC=C23)=C(OC)C(O)=C1C1=CNC2=CC=CC=C12", "output": "The molecule is a bisindole alkaloid that is phenol bearing a 3,3-dimethylallyl group at position 4, two methoxy groups at positions 3 and 6, and two indol-3-yl groups at positions 2 and 5. It is a natural product isolated from the sclerotia of Aspergillus orbraceus, with moderate activity against some insects, as well as Gram-positive bacteria. It has a role as an Aspergillus metabolite, an antibacterial agent and an insecticide. It is a bisindole alkaloid, a member of phenols, a dimethoxybenzene, a member of indoles and an olefinic compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(S)[C@H](C(=O)O)N1C=CN=C1CC1=CC=CC=C1", "output": "The molecule is a monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. It is a member of imidazoles, a monocarboxylic acid, a thiol and a non-proteinogenic alpha-amino acid. It is functionally related to a D-penicillamine.", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=CN=CC(C2=CN3C=CN=C3C(NC3=CC=C(N4CCN(C5COC5)CC4)C=C3)=N2)=N1", "output": "The molecule is an orally available inhibitor of spleen tyrosine kinase (Syk), with potential immunomodulating and antineoplastic activities. Upon oral administration, lanraplenib binds to and inhibits the activity of Syk. This inhibits B-cell receptor (BCR) signaling, which leads to the inhibition of B-cell activation, and prevents tumor cell activation, migration, adhesion and proliferation. Syk, a non-receptor cytoplasmic, BCR-associated tyrosine kinase, is expressed in hematopoietic tissues and is often overexpressed in hematopoietic malignancies; it plays a key role in B-cell receptor signaling.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC", "output": "The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). It is functionally related to a N-hexadecanoylsphinganine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCN1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCNCC3)C=C21", "output": "The molecule is a synthetic, broad-spectrum fluoroquinolone with antibacterial activity. Norfloxacin inhibits activity of DNA gyrase, thereby blocking bacterial DNA replication. Norfloxacin concentrates in the renal tubules and bladder and is bactericidal against a wide range of aerobic gram-positive and gram-negative organisms.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O", "output": "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#34. It derives from an oscr#34. It is a conjugate acid of an oscr#34-CoA(4-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCOC=O", "output": "The molecule is a formate ester of octan-1-ol. It has a role as a metabolite. It is functionally related to an octan-1-ol.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC=C(OC2=CC(N(C)CCOC3=CC=C(CC4SC(=O)NC4=O)C=C3)=NC=N2)C=C1", "output": "The molecule is an agent belonging to the glitazone class of antidiabetic agents with antihyperglycemic activity. Besides its activation of peroxisome proliferator-activated receptor (PPAR) gamma, lobeglitazone is also a potent agonist for PPARalpha.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1[C@@]2(C)C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O", "output": "The molecule is a meroterpenoid found in Penicillium rubrum and Penicillium species. It has been found to exhibit inhibitory activity against the production of interleukin 1-beta from induced inflammasomes. It has a role as a metabolite, a cysteine protease inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a terpene lactone, a carboxylic ester, a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC", "output": "The molecule is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1[C@@H]2CC[C@H]1CC(OC1C3=CC=CC=C3CCC3=CC=CC=C31)C2;O=C(O)CC(O)(CC(=O)O)C(=O)O", "output": "The molecule is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O", "output": "The molecule is a derivative of vitexin having a alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It is a dihydroxyflavone, a monomethoxyflavone, a disaccharide derivative and a C-glycosyl compound. It derives from a vitexin. It is a conjugate acid of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=[Te](=O)([O-])[O-]", "output": "The molecule is a tellurium oxoanion. It is a conjugate base of a hydrogentellurate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)C(=O)OCC(C)C(O)C(C)(C)C", "output": "The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has a role as a human urinary metabolite and a plant metabolite. It is a carboxylic ester, a volatile organic compound and a secondary alcohol. It is functionally related to an isobutyric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O", "output": "The molecule is a derivative of vitexin having a alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It is a dihydroxyflavone, a monomethoxyflavone, a disaccharide derivative and a C-glycosyl compound. It is functionally related to a vitexin. It is a conjugate acid of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)NCC1CCC2=CC(CO)=C([N+](=O)[O-])C=C2N1", "output": "The molecule is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 6, and 7 by (isopropylamino)methyl, hydroxymethyl, and nitro groups, respectively. It is a member of quinolines, a C-nitro compound, a secondary amino compound and an aromatic primary alcohol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)C=C1", "output": "The molecule is an orally bioavailable pyrimidine analogue prodrug with potential antineoplastic activity. Sapacitabine is hydrolyzed by amidases to the deoxycytosine analogue CNDAC (2'-Cyano-2'-deoxyarabinofuranosylcytosine), which is then phosphorylated into the active triphosphate form. As an analogue of deoxycytidine triphosphate, CNDAC triphosphate incorporates into DNA strands during replication, resulting in single-stranded DNA breaks during polymerization due to beta-elimination during the fidelity checkpoint process; cell cycle arrest in the G2 phase and apoptosis ensue. The unmetabolized prodrug may exhibit antineoplastic activity as well.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)C1=CC=CC=C1", "output": "The molecule is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. As the sodium salt form, sodium benzoate is used as a treatment for urea cycle disorders due to its ability to bind amino acids. This leads to excretion of these amino acids and a decrease in ammonia levels. Recent research shows that sodium benzoate may be beneficial as an add-on therapy (1 gram/day) in schizophrenia. Total Positive and Negative Syndrome Scale scores dropped by 21% compared to placebo.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCN", "output": "The molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point 30 °F. Irritates the eyes and respiratory system. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Used as a corrosion inhibitor, solvent, flotation agent and in the manufacture of other chemicals.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN", "output": "The molecule is a lysophosphatidylethanolamine 20:3 in which the acyl group is specified as (5Z,8Z,11Z)-icosatrienoyl and is located at position 2. It has a role as a mouse metabolite. It is a lysophosphatidylethanolamine 20:3 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It is functionally related to a (5Z,8Z,11Z)-icosatrienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1", "output": "The molecule is a drug which primarily targets major depressive disorder (MDD), generalized anxiety disorder (GAD), pain related to diabetic peripheral neuropathy and in some countries stress urinary incontinence (SUI). It is manufactured and marketed by Eli Lilly and Company.\nDuloxetine has not yet been FDA approved for stress urinary incontinence or for fibromyalgia.\nDuloxetine is a selective SNRI (selective serotonin-norepinephrine reuptake inhibitor). Duloxetine is a systemic drug therapy which affects the body as a whole. Known also under the code name LY248686, it is a potent dual reuptake inhibitor of serotonin (5-hydroxytryptamine, 5-HT) and norepinephrine (NE), possessing comparable affinities in binding to NE- and 5-HT transporter sites. It is a less potent inhibitor of dopamine reuptake.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@@]1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=C(O)C(CN(C)C)=C4C=C3CN1C2=O", "output": "The molecule is a Topoisomerase Inhibitor. The mechanism of action of it is as a Topoisomerase Inhibitor.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)O", "output": "The molecule is a dipeptide formed from L-tryptophan and L-alanine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-alanine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1OC[C@@]23C1=C[C@H]1C[C@@]24C=CC2=C([C@@H](C5=COC=C5)OC2=O)[C@]43C1", "output": "The molecule is a diterpenoid with a rearranged neo-clerodane skeleton isolated from Salvia leucantha and has been shown exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a member of furans and a bridged compound.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C1OC[C@H]([C@H](O)C2=CC=C3OCOC3=C2)[C@H]1C(=O)C1=CC=C2OCOC2=C1", "output": "The molecule is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a member of benzodioxoles and a gamma-lactone.", "task": "molecule_captioning", "split": "dev"}
{"input": "OC1=CC=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)[C@@H]2C1=C(O)C=C2O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)CC2=C1O", "output": "The molecule is a ring assembly composed of fisetinidol and gallocatechin units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin and a ring assembly. It derives from a fisetinidol and a gallocatechin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CNCP(=O)(O)O", "output": "The molecule is a synthetic organophosphate compound that blocks the activity of enolpyruvylshikimate-3-phosphate (EPSP) synthase and is used as a broad-spectrum pesticide. It is characterized as a volatile, moderately toxic, colorless, odorless crystalline solid or powder, and exposure occurs by inhalation, ingestion, or contact.", "task": "molecule_captioning", "split": "dev"}
{"input": "CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CC=C(N(CCCl)CCCl)C=C4)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N", "output": "The molecule is an alkylating agent that binds to the minor groove of DNA. It's association with severe myelotoxicity lead to the end of its development in favour of α-halogenoacrylamide derivatives such as [brostallicin], which have a favourable cytotoxicity/myelotoxicity ratio. Newer generations of DNA minor groove binding agents can more specifically recognize base pair sequences.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)(CC(=O)[O-])C(=O)[O-]", "output": "The molecule is a dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2,2-dimethylsuccinic acid; major species at pH 7.3. It is a conjugate base of a 2,2-dimethylsuccinic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "output": "The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It is functionally related to a beta-L-glucose and an isorhamnetin.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@](C)(O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O", "output": "The molecule is a naturally occurring D-hormone that is produced by the kidneys from vitamin D. LR-103 is one of the D-hormones produced from Hectorol. It is developed for the treatment of secondary hyperparathyroidism in patients with chronic kidney disease (CKD). Studies have shown LR-103 has the same potency as calcitriol, but much lower toxicity.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+][C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)[O-]", "output": "The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3. It has a role as an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor, an antimicrobial agent, a bacterial metabolite and an antimetabolite. It is a tautomer of an anticapsin.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])[C@H]1CNCCN1", "output": "The molecule is conjugate base of (R)-piperazine-2-carboxylic acid. It is a conjugate base of a (R)-piperazine-2-carboxylic acid and a (R)-piperazine-2-carboxylic acid zwitterion. It is an enantiomer of a (S)-piperazine-2-carboxylate.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O", "output": "The molecule is an anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. It has a role as a plant metabolite. It is a conjugate acid of a petunidin(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=C(CO)C=NC(=O)N1", "output": "The molecule is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has a role as a human metabolite and a mouse metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic primary alcohol. It is functionally related to a cytosine.", "task": "molecule_captioning", "split": "dev"}
{"input": "[O-][AsH]O", "output": "The molecule is an arsenic oxoanion. It is a conjugate base of an arsonous acid. It is a conjugate acid of an arsonite(2-).", "task": "molecule_captioning", "split": "dev"}
{"input": "NC1=CC=NC=C1N", "output": "The molecule is an orally available potassium channel blocker that increases acetylcholine in synaptic clefts of peripheral nerve endings and is used to treat the Lambert-Eaton myasthenic syndrome. Amifampridine is associated with a low rate of transient serum enzyme elevations during therapy but has not been linked with instances of clinically apparent acute liver injury.", "task": "molecule_captioning", "split": "dev"}
{"input": "COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "output": "The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.", "task": "molecule_captioning", "split": "dev"}
{"input": "C[C@H](CC1=CC=C(O)C(O)=C1)[C@@H](C)CC1=CC=C(O)C(O)=C1", "output": "The molecule is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O", "output": "The molecule is a member of the class of cyclohexenones that is (1R,5S,6R)-4-amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one in which one of the amino hydrogens is replaced by an acetyl group. It has a role as a bacterial metabolite. It is an acetamide, an epoxide, a member of cyclohexenones, an enone, an oxabicycloalkane, a primary alcohol and a tertiary alcohol.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O", "output": "The molecule is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It is functionally related to an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CNC(=O)C1=CC=CC=C1", "output": "The molecule is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a uremic toxin and a human blood serum metabolite. It is a conjugate acid of a N-benzoylglycinate.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(O)C(NC(=O)CCC(N)C(=O)O)C(=O)O", "output": "The molecule is a dipeptide composed of glutamic acid and threonine joined by a peptide linkage. It has a role as a human metabolite. It is functionally related to a glutamic acid and a threonine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(C)CCOC=O", "output": "The molecule is the formate ester of isoamylol. It is functionally related to an isoamylol.", "task": "molecule_captioning", "split": "dev"}
{"input": "[NH3+]CCC[NH2+]CCC[NH3+]", "output": "The molecule is the ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of a bis(3-aminopropyl)amine.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(NC1=C(Cl)C=NC=C1Cl)C1=CC=C(OC(F)F)C(OCC2CC2)=C1", "output": "The molecule is a highly selective phosphodiesterase-4 (PDE4) inhibitor first approved in the EU in April 2010 for the management of chronic obstructive pulmonary disease. PDE4 is a major cyclic-3',5′-adenosinemonophosphate (cyclic AMP, cAMP)-metabolizing enzyme expressed on nearly all immune and pro-inflammatory cells, in addition to structural cells like those of the smooth muscle or epithelium. The resultant increase in intracellular cAMP induced by roflumilast's inhibition of PDE4 is thought to mediate its disease-modifying effects, although its precise mechanism of action has yet to be elucidated.", "task": "molecule_captioning", "split": "dev"}
{"input": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC", "output": "The molecule is a phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O", "output": "The molecule is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 5-triphosphate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\\C(=O)[C@H](CO)N(C)C1=O", "output": "The molecule is a member of the class of tetramic acids that is trichosetin in which the hydrogen attached to the lactam nitrogen has been replaced by a methyl group. It is produced by the filamentous fungus Fusarium heterosporum. It has a role as an antibacterial agent, a quorum sensing inhibitor, a HIV-1 integrase inhibitor and a fungal metabolite. It is an enol, a member of octahydronaphthalenes, a primary alcohol and a member of tetramic acids. It derives from a trichosetin. It is a conjugate acid of an equisetin(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", "output": "The molecule is a disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glycosylarabinose. It derives from an alpha-L-arabinopyranose.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])/C=C/C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1", "output": "The molecule is a monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid. It derives from a 4-coumarate. It is a conjugate base of a 4-O-beta-D-glucosyl-4-coumaric acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCCCC(=O)O)OO", "output": "The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate.", "task": "molecule_captioning", "split": "dev"}
{"input": "C=C(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2", "output": "The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has a role as a volatile oil component and a plant metabolite. It is a carbobicyclic compound and a sesquiterpene.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl", "output": "The molecule is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has a role as a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen and a non-steroidal anti-inflammatory drug. It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. It is functionally related to a phenylacetic acid and a diphenylamine. It is a conjugate acid of a diclofenac(1-).", "task": "molecule_captioning", "split": "dev"}
{"input": "CCNCC(O)C1=CC=CC(O)=C1", "output": "The molecule is an adrenergic agonist with vasoconstrictive activity. Etilefrine selectively binds to and activates alpha-1-adrenergic receptors of the arteriolar and venous vasculature. This causes smooth muscle contraction and leads to a decrease in venous pooling and increase in blood pressure. This agent may also stimulate beta-1 adrenergic receptors, leading to positive chronotropic and inotropic effects.", "task": "molecule_captioning", "split": "dev"}
{"input": "O=C([O-])CCCC1OC1C/C=C\\C/C=C\\C/C=C\\CCCCCO", "output": "The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a polyunsaturated fatty acid anion, an epoxy fatty acid anion and an omega-hydroxy-long-chain fatty acid anion. It is functionally related to a 5,6-EET(1-). It is a conjugate base of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid.", "task": "molecule_captioning", "split": "dev"}
{"input": "CNCC(O)CC12CCC(C3=CC=CC=C31)C1=CC=CC=C12", "output": "The molecule is a norepinephrine reuptake inhibitor of the tetracyclic antidepressant family that is related to maprotiline. This drug was never marketed. Oxaprotiline is a racemic mixture of the isomers levoprotiline and dextroprotiline. Levoprotiline is the R or levo isomer of oxaprotiline (CGP-12,103-A). Dextroprotiline is the S or dextro isomer of oxaprotiline (CGP-12,104-A). Both enantiomers have antidepressant effects but levoprotiline also is an antihistamine and dextroprotiline has many other pharmacological actions.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC(=O)NCC1=CC(=O)C=C(C2=CC=CC=N2)N1", "output": "The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, a pyridine alkaloid and a member of acetamides. It derives from a hydride of a 2,2'-bipyridine.", "task": "molecule_captioning", "split": "dev"}
{"input": "CC[C@H](C)[C@H](C/C=C\\C[C@@H](O)[C@@H](CC)C(=O)[O-])OC", "output": "The molecule is the conjugate base of methoxymycolic acid type-3 (IX). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.", "task": "molecule_captioning", "split": "dev"}