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task stringclasses 14 values	split stringclasses 1 value	prompt stringlengths 106 1.22k	response stringlengths 2 921	messages stringlengths 182 1.31k
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Cephalosporolide B?	SMILES: C[C@@H]1CCC(=O)/C=C\[C@H](CC(=O)O1)O	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Cephalosporolide B?"}, {"role": "assistant", "content": "SMILES: C[C@@H]1CCC(=O)/C=C\\[C@H](CC(=O)O1)O"}]
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Darapladib?	356057-34-6	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Darapladib?"}, {"role": "assistant", "content": "356057-34-6"}]
drug_id_lookup	train	Instructions: Identify the DrugBank accession ID for the named drug. Question: What is the DrugBank ID of Pseudoephedrine?	DB00852	[{"role": "user", "content": "Instructions: Identify the DrugBank accession ID for the named drug.\nQuestion: What is the DrugBank ID of Pseudoephedrine?"}, {"role": "assistant", "content": "DB00852"}]
natural_product_origin_smiles	train	Instructions: Identify the producing genus for the natural product whose structure is below. Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.). Question: Which genus most likely produces this compound? SMILES: CC1C/C(=C/C=...	Streptomyces	[{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi...
drug_inchi_key	train	Instructions: Provide the Standard InChI Key for the named drug. Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases. Question: What is the Standard InChI Key of Phenoperidine?	IPOPQVVNCFQFRK-UHFFFAOYSA-N	[{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of Phenoperidine?"}, {"role": "assistant", "content": "IPOPQVVNCFQFRK-UH...
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Tracazolate?	41094-88-6	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Tracazolate?"}, {"role": "assistant", "content": "41094-88-6"}]
natural_product_origin_smiles	train	Instructions: Identify the producing genus for the natural product whose structure is below. Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.). Question: Which genus most likely produces this compound? SMILES: C/C=C(/C(=O)...	Pseudovibrio	[{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi...
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Levonantradol?	71048-87-8	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Levonantradol?"}, {"role": "assistant", "content": "71048-87-8"}]
drug_reverse_cas	train	Instructions: Identify the drug given its CAS Registry Number. Question: Which drug has CAS number 343306-71-8?	Sugammadex	[{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 343306-71-8?"}, {"role": "assistant", "content": "Sugammadex"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of (+)-(5α,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione?	SMILES: C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of (+)-(5\u03b1,23E)-27-nor-lanosta-8,23-dien-3,7,25-trione?"}, {"role": "assistant", "content": "SMILES: C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C...
drug_inchi_key	train	Instructions: Provide the Standard InChI Key for the named drug. Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases. Question: What is the Standard InChI Key of Tilpisertib?	VFGSKBLZRDRHOI-ZAGPDIDGSA-N	[{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of Tilpisertib?"}, {"role": "assistant", "content": "VFGSKBLZRDRHOI-ZAGP...
drug_synonyms	train	Instructions: List up to six known names or synonyms for the drug below. Question: What other names is Tolterodine known by?	(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol, (+)-Tolterodine, Tolterodina, Tolterodine, Tolterodinum	[{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is Tolterodine known by?"}, {"role": "assistant", "content": "(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol, (+)-Tolterodine, Tolterodina, Tolterodine, Tolterodinum"}]
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Dexamethasone palmitate?	14899-36-6	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Dexamethasone palmitate?"}, {"role": "assistant", "content": "14899-36-6"}]
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Romazarit?	109543-76-2	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Romazarit?"}, {"role": "assistant", "content": "109543-76-2"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of 10-methoxydihydrofuscin?	SMILES: CC1C2=C(C(=C3C(=C2C(C(=O)O1)OC)CCC(O3)(C)C)O)O	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of 10-methoxydihydrofuscin?"}, {"role": "assistant", "content": "SMILES: CC1C2=C(C(=C3C(=C2C(C(=O)O1)OC)CCC(O3)(C)C)O)O"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Homodimericin A?	SMILES: C/C=C/C=C/[C@]1([C@@H]2C=C3C(=O)C[C@@]45[C@@]36C(=O)C(=C(C(=O)[C@]6([C@H]2C)[C@@H]1[C@@H]4C(=O)C(=C(C5=O)O)C)O)C)O	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Homodimericin A?"}, {"role": "assistant", "content": "SMILES: C/C=C/C=C/[C@]1([C@@H]2C=C3C(=O)C[C@@]45[C@@]36C(=O)C(=C(C(=O)[C@]6([C@H]2C)[C@@H]1[C@@H]4C(=O)C(=C(C5=O)O)C)O)C)O"}]
drug_synonyms	train	Instructions: List up to six known names or synonyms for the drug below. Question: What other names is Butyl alcohol known by?	1-butanol, Butan-1-ol, Butanol, Butyl alcohol, N-butanol, N-butyl alcohol	[{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is Butyl alcohol known by?"}, {"role": "assistant", "content": "1-butanol, Butan-1-ol, Butanol, Butyl alcohol, N-butanol, N-butyl alcohol"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Cyclopaldic acid?	SMILES: COC1=C2C(=O)OC(O)C2=C(C=O)C(O)=C1C	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Cyclopaldic acid?"}, {"role": "assistant", "content": "SMILES: COC1=C2C(=O)OC(O)C2=C(C=O)C(O)=C1C"}]
natural_product_origin_smiles	train	Instructions: Identify the producing genus for the natural product whose structure is below. Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.). Question: Which genus most likely produces this compound? SMILES: CC(C)=C[C@H]...	Bipolaris	[{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi...
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Cytochalasin B?	14930-96-2	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Cytochalasin B?"}, {"role": "assistant", "content": "14930-96-2"}]
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Epirizole?	18694-40-1	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Epirizole?"}, {"role": "assistant", "content": "18694-40-1"}]
generation_for_target	train	Instructions: Design a small molecule antibiotic for the following pathogen. Context: M. tuberculosis kills 1.5 million people per year. MDR and XDR strains require new drug classes. Question: Generate a single antibacterial molecule against Mycobacterium tuberculosis, prioritizing low MIC, drug-likeness (Lipinski-comp...	SMILES: COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccccc2)cn1	[{"role": "user", "content": "Instructions: Design a small molecule antibiotic for the following pathogen.\nContext: M. tuberculosis kills 1.5 million people per year. MDR and XDR strains require new drug classes.\nQuestion: Generate a single antibacterial molecule against Mycobacterium tuberculosis, prioritizing low M...
drug_id_lookup	train	Instructions: Identify the DrugBank accession ID for the named drug. Question: What is the DrugBank ID of L-Threonohydroxamate 4-Phosphate?	DB03855	[{"role": "user", "content": "Instructions: Identify the DrugBank accession ID for the named drug.\nQuestion: What is the DrugBank ID of L-Threonohydroxamate 4-Phosphate?"}, {"role": "assistant", "content": "DB03855"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of (9S∗)-8-methyl-9,11-dichlorodiaporthin?	SMILES: COC1=CC(=C2C(=C1)C=C(OC2=O)[C@H]([C@H](CCl)O)Cl)OC	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of (9S\u2217)-8-methyl-9,11-dichlorodiaporthin?"}, {"role": "assistant", "content": "SMILES: COC1=CC(=C2C(=C1)C=C(OC2=O)[C@H]([C@H](CCl)O)Cl)OC"}]
natural_product_origin	train	Instructions: Identify the producing organism for the named natural product. Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi. Question: Which organism produces the natural product Nostosin C?	Nostoc sp. Strain FSN	[{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Nostosin C?"}, {"role": "assistant", "content": "Nos...
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Brevianamide T?	SMILES: CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)N4C=CC=C4C(=O)N3	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Brevianamide T?"}, {"role": "assistant", "content": "SMILES: CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\\3/C(=O)N4C=CC=C4C(=O)N3"}]
drug_inchi_key	train	Instructions: Provide the Standard InChI Key for the named drug. Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases. Question: What is the Standard InChI Key of Nocodazole?	KYRVNWMVYQXFEU-UHFFFAOYSA-N	[{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of Nocodazole?"}, {"role": "assistant", "content": "KYRVNWMVYQXFEU-UHFFF...
drug_reverse_cas	train	Instructions: Identify the drug given its CAS Registry Number. Question: Which drug has CAS number 58066-85-6?	Miltefosine	[{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 58066-85-6?"}, {"role": "assistant", "content": "Miltefosine"}]
drug_inchi_key	train	Instructions: Provide the Standard InChI Key for the named drug. Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases. Question: What is the Standard InChI Key of N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide?	QDDZLTVSNABZIK-ZBFHGGJFSA-N	[{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexy...
natural_product_origin	train	Instructions: Identify the producing organism for the named natural product. Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi. Question: Which organism produces the natural product 3,15-O-diacetyldehydrotrametenolic acid?	Wolfiporia cocos	[{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product 3,15-O-diacetyldehydrotrametenolic acid?"}, {"role":...
drug_from_smiles	train	Instructions: Identify the drug whose structure is given. Question: Which approved or investigational drug has the SMILES below? SMILES: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O	cefaloglycin	[{"role": "user", "content": "Instructions: Identify the drug whose structure is given.\nQuestion: Which approved or investigational drug has the SMILES below?\nSMILES: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O"}, {"role": "assistant", "content": "cefaloglycin"}]
drug_inchi_key	train	Instructions: Provide the Standard InChI Key for the named drug. Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases. Question: What is the Standard InChI Key of N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine?	KBXXIYHMPQZHCH-VIFPVBQESA-N	[{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine?"}, {"role": "assistan...
drug_reverse_cas	train	Instructions: Identify the drug given its CAS Registry Number. Question: Which drug has CAS number 32797-92-5?	Glisentide	[{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 32797-92-5?"}, {"role": "assistant", "content": "Glisentide"}]
drug_inchi_key	train	Instructions: Provide the Standard InChI Key for the named drug. Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases. Question: What is the Standard InChI Key of rupatadine?	WUZYKBABMWJHDL-UHFFFAOYSA-N	[{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of rupatadine?"}, {"role": "assistant", "content": "WUZYKBABMWJHDL-UHFFF...
natural_product_origin	train	Instructions: Identify the producing organism for the named natural product. Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi. Question: Which organism produces the natural product Abyssomicin G?	Verrucosispora sp. strain AB-18	[{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Abyssomicin G?"}, {"role": "assistant", "content": "...
drug_inchi_key	train	Instructions: Provide the Standard InChI Key for the named drug. Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases. Question: What is the Standard InChI Key of Zamifenacin?	BDNFQGRSKSQXRI-XMMPIXPASA-N	[{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of Zamifenacin?"}, {"role": "assistant", "content": "BDNFQGRSKSQXRI-XMMP...
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Grifolinone B?	SMILES: CC1=CC(=C(C(=C1)O)C/C=C(\C)/CCCC2=C(OC(=C2)C=C(C)C)C3=C(C(=O)C(=O)C(=C3O)C/C=C(\C)/CC/C=C(\C)/CC(=O)C=C(C)C)C)O	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Grifolinone B?"}, {"role": "assistant", "content": "SMILES: CC1=CC(=C(C(=C1)O)C/C=C(\\C)/CCCC2=C(OC(=C2)C=C(C)C)C3=C(C(=O)C(=O)C(=C3O)C/C=C(\\C)/CC/C=C(\\C)/CC(=O)C=C(C)C)C)O"}]
drug_synonyms	train	Instructions: List up to six known names or synonyms for the drug below. Question: What other names is Selenoinosine known by?	Selenoinosine	[{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is Selenoinosine known by?"}, {"role": "assistant", "content": "Selenoinosine"}]
natural_product_origin_smiles	train	Instructions: Identify the producing genus for the natural product whose structure is below. Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.). Question: Which genus most likely produces this compound? SMILES: C/C=C1\NC(=O...	Aspergillus	[{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi...
natural_product_origin_smiles	train	Instructions: Identify the producing genus for the natural product whose structure is below. Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.). Question: Which genus most likely produces this compound? SMILES: COC1=C(C2=C(...	Stemphylium	[{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi...