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ChEMBL_Drug_Instruction_Tuning

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SMILES stringlengths 2 1.49k	Question stringlengths 40 251	Answer stringlengths 1 191
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	How many rotatable bonds does this compound have?	1
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality.	An achiral molecule
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Does this compound satisfy the rule-of-three criteria?	No
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Please provide a description of this drug's mechanism of action.	Carbonic anhydrase II inhibitor
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts?	0
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is it known whether this drug is administered parenterally?	No
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is it known whether this drug is applied topically?	No
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is this compound a small molecule polymer, such as polystyrene sulfonate?	No
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	What is the calculated ALogP value for this compound?	-1.42
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is this molecule characterized by a small molecular structure or a protein sequence?	It has a small molecule structure.
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Please provide a description of this drug's mechanism of action.	Carbonic anhydrase VII inhibitor
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms.	No
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	What is the highest development stage achieved for this compound across all indications? Please respond with Approved, Phase 3 Clinical Trials, Phase 2 Clinical Trials, Phase 1 Clinical Trials, Early Phase 1 Clinical Trials, or Clinical Phase Unknown.	Approved
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	What is the first recorded year of approval for this drug?	1959
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Please provide a description of this drug's mechanism of action.	Carbonic anhydrase I inhibitor
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is there a black box warning associated with this drug?	No
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is it known if this drug is the first approved in its class, regardless of the indication or route of administration, acting on a specific target?	No
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	How many hydrogen bond acceptors does this compound have?	6
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications?	Yes
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	What is the polar surface area (PSA) value of this compound?	107.41
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Please provide a description of this drug's mechanism of action.	Carbonic anhydrase IV inhibitor
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Has this approved drug been withdrawn due to toxicity reasons for all indications, populations, and doses in at least one country (not necessarily the US)?	No
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound?	0
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	How many heavy (non-hydrogen) atoms does this compound have?	14
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	How many aromatic rings does this compound have?	1
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is this compound an acid, a base, or neutral?	NEUTRAL
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Determine the type of availability for this drug.	prescription only
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is it known whether this drug is taken orally?	Yes
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	How many hydrogen bond acceptors are there in this compound, calculated according to Lipinski's original rules (i.e., counting N and O atoms)?	7
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Is the drug administered in this specific form, such as a particular salt?	Yes
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Determine if this compound is a prodrug.	No
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	What is the molecular weight of this compound's parent molecule?	236.28
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	How many hydrogen bond donors are there in this compound, calculated according to Lipinski's original rules (i.e., counting NH and OH groups)?	2
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Which USAN substem can this drug or clinical candidate name be matched with?	-zolamide
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	What is the definition of this compound's USAN stem?	carbonic anhydrase inhibitors
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	What is the molecular formula of this compound, including any salt that it may have?	C5H8N4O3S2
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	How many hydrogen bond donors does this compound have?	1
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown.	Small molecule
COc1ccccc1OCC(O)COC(N)=O	What is the molecular weight of this compound's parent molecule?	241.24
COc1ccccc1OCC(O)COC(N)=O	How many hydrogen bond acceptors are there in this compound, calculated according to Lipinski's original rules (i.e., counting N and O atoms)?	6
COc1ccccc1OCC(O)COC(N)=O	Does this compound satisfy the rule-of-three criteria?	No
COc1ccccc1OCC(O)COC(N)=O	How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts?	0
COc1ccccc1OCC(O)COC(N)=O	Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality.	Racemic mixture
COc1ccccc1OCC(O)COC(N)=O	Is it known whether this drug is applied topically?	No
COc1ccccc1OCC(O)COC(N)=O	Is this compound a small molecule polymer, such as polystyrene sulfonate?	No
COc1ccccc1OCC(O)COC(N)=O	Is this molecule characterized by a small molecular structure or a protein sequence?	It has a small molecule structure.
COc1ccccc1OCC(O)COC(N)=O	Is it known whether this drug is administered parenterally?	Yes
COc1ccccc1OCC(O)COC(N)=O	Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms.	No
COc1ccccc1OCC(O)COC(N)=O	What is the highest development stage achieved for this compound across all indications? Please respond with Approved, Phase 3 Clinical Trials, Phase 2 Clinical Trials, Phase 1 Clinical Trials, Early Phase 1 Clinical Trials, or Clinical Phase Unknown.	Approved
COc1ccccc1OCC(O)COC(N)=O	Please provide a description of this drug's mechanism of action.	Carbonic anhydrase I inhibitor
COc1ccccc1OCC(O)COC(N)=O	Is there a black box warning associated with this drug?	No
COc1ccccc1OCC(O)COC(N)=O	What is the polar surface area (PSA) value of this compound?	91.01
COc1ccccc1OCC(O)COC(N)=O	How many rotatable bonds does this compound have?	6
COc1ccccc1OCC(O)COC(N)=O	Is it known if this drug is the first approved in its class, regardless of the indication or route of administration, acting on a specific target?	No
COc1ccccc1OCC(O)COC(N)=O	What is the calculated ALogP value for this compound?	0.53
COc1ccccc1OCC(O)COC(N)=O	Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications?	Yes
COc1ccccc1OCC(O)COC(N)=O	How many hydrogen bond donors are there in this compound, calculated according to Lipinski's original rules (i.e., counting NH and OH groups)?	3
COc1ccccc1OCC(O)COC(N)=O	Has this approved drug been withdrawn due to toxicity reasons for all indications, populations, and doses in at least one country (not necessarily the US)?	No
COc1ccccc1OCC(O)COC(N)=O	How many hydrogen bond donors does this compound have?	2
COc1ccccc1OCC(O)COC(N)=O	How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound?	0
COc1ccccc1OCC(O)COC(N)=O	How many aromatic rings does this compound have?	1
COc1ccccc1OCC(O)COC(N)=O	Is this compound an acid, a base, or neutral?	NEUTRAL
COc1ccccc1OCC(O)COC(N)=O	How many heavy (non-hydrogen) atoms does this compound have?	17
COc1ccccc1OCC(O)COC(N)=O	Determine the type of availability for this drug.	prescription only
COc1ccccc1OCC(O)COC(N)=O	Is it known whether this drug is taken orally?	Yes
COc1ccccc1OCC(O)COC(N)=O	Is the drug administered in this specific form, such as a particular salt?	Yes
COc1ccccc1OCC(O)COC(N)=O	Determine if this compound is a prodrug.	No
COc1ccccc1OCC(O)COC(N)=O	How many hydrogen bond acceptors does this compound have?	5
COc1ccccc1OCC(O)COC(N)=O	What is the molecular formula of this compound, including any salt that it may have?	C11H15NO5
COc1ccccc1OCC(O)COC(N)=O	What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown.	Small molecule
COc1ccccc1OCC(O)COC(N)=O	What is the first recorded year of approval for this drug?	1957
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	What is the polar surface area (PSA) value of this compound?	115.04
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality.	An achiral molecule
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	What is the calculated ALogP value for this compound?	-0.86
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Does this compound satisfy the rule-of-three criteria?	No
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Please provide a description of this drug's mechanism of action.	Carbonic anhydrase II inhibitor
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts?	0
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	What is the first recorded year of approval for this drug?	1990
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Is it known whether this drug is applied topically?	No
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Is this compound a small molecule polymer, such as polystyrene sulfonate?	No
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Is this molecule characterized by a small molecular structure or a protein sequence?	It has a small molecule structure.
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Is it known whether this drug is administered parenterally?	Yes
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms.	No
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	What is the highest development stage achieved for this compound across all indications? Please respond with Approved, Phase 3 Clinical Trials, Phase 2 Clinical Trials, Phase 1 Clinical Trials, Early Phase 1 Clinical Trials, or Clinical Phase Unknown.	Approved
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Please provide a description of this drug's mechanism of action.	Carbonic anhydrase I inhibitor
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Is there a black box warning associated with this drug?	No
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Is it known if this drug is the first approved in its class, regardless of the indication or route of administration, acting on a specific target?	No
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	How many hydrogen bond acceptors does this compound have?	6
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications?	Yes
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	How many hydrogen bond donors are there in this compound, calculated according to Lipinski's original rules (i.e., counting NH and OH groups)?	3
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Please provide a description of this drug's mechanism of action.	Carbonic anhydrase IV inhibitor
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Has this approved drug been withdrawn due to toxicity reasons for all indications, populations, and doses in at least one country (not necessarily the US)?	No
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	What is the molecular formula of this compound, including any salt that it may have?	C4H5N4NaO3S2
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	How many hydrogen bond donors does this compound have?	2
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound?	0
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Is it known whether this drug is taken orally?	No
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	How many aromatic rings does this compound have?	1
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Is this compound an acid, a base, or neutral?	NEUTRAL
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	Determine the type of availability for this drug.	prescription only
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]	How many rotatable bonds does this compound have?	2