SMILES
stringlengths 2
1.49k
| Question
stringlengths 40
251
| Answer
stringlengths 1
191
|
|---|---|---|
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] | 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)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] | Is the drug administered in this specific form, such as a particular salt? | Yes |
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] | Determine if this compound is a prodrug. | No |
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] | Please provide a description of this drug's mechanism of action. | Carbonic anhydrase XII inhibitor |
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] | Which USAN substem can this drug or clinical candidate name be matched with? | -zolamide |
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] | What is the molecular weight of this compound's parent molecule? | 222.25 |
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] | What is the definition of this compound's USAN stem? | carbonic anhydrase inhibitors |
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] | How many heavy (non-hydrogen) atoms does this compound have? | 13 |
CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] | What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown. | Small molecule |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality. | An achiral molecule |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 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 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Does this compound satisfy the rule-of-three criteria? | No |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Please provide a description of this drug's mechanism of action. | Carbonic anhydrase II inhibitor |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | How many hydrogen bond acceptors does this compound have? | 4 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts? | 0 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Is it known whether this drug is administered parenterally? | No |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Is it known whether this drug is applied topically? | No |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Is this compound a small molecule polymer, such as polystyrene sulfonate? | No |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | How many hydrogen bond donors are there in this compound, calculated according to Lipinski's original rules (i.e., counting NH and OH groups)? | 4 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Is this molecule characterized by a small molecular structure or a protein sequence? | It has a small molecule structure. |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | What is the calculated ALogP value for this compound? | 0.29 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms. | No |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 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 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Please provide a description of this drug's mechanism of action. | Carbonic anhydrase I inhibitor |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Is there a black box warning associated with this drug? | No |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 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 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications? | Yes |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Please provide a description of this drug's mechanism of action. | Carbonic anhydrase IV inhibitor |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 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 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | What is the polar surface area (PSA) value of this compound? | 120.32 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | What is the first recorded year of approval for this drug? | 1958 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | How many hydrogen bond donors does this compound have? | 2 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound? | 0 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | How many aromatic rings does this compound have? | 1 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Is this compound an acid, a base, or neutral? | NEUTRAL |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Determine the type of availability for this drug. | prescription only |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | What is the molecular formula of this compound, including any salt that it may have? | C6H6Cl2N2O4S2 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | How many rotatable bonds does this compound have? | 2 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Is it known whether this drug is taken orally? | Yes |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | What is the molecular weight of this compound's parent molecule? | 305.16 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Is the drug administered in this specific form, such as a particular salt? | Yes |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Determine if this compound is a prodrug. | No |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | Please provide a description of this drug's mechanism of action. | Carbonic anhydrase XII inhibitor |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown. | Small molecule |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | How many heavy (non-hydrogen) atoms does this compound have? | 16 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | What is the polar surface area (PSA) value of this compound? | 115.04 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 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(N)(=O)=O)s1 | What is the calculated ALogP value for this compound? | -0.86 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Does this compound satisfy the rule-of-three criteria? | No |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Please provide a description of this drug's mechanism of action. | Carbonic anhydrase II inhibitor |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 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(N)(=O)=O)s1 | Is it known whether this drug is applied topically? | No |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Is this compound a small molecule polymer, such as polystyrene sulfonate? | No |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | What is the first recorded year of approval for this drug? | 1953 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Is this molecule characterized by a small molecular structure or a protein sequence? | It has a small molecule structure. |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Is it known whether this drug is administered parenterally? | Yes |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms. | No |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 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(N)(=O)=O)s1 | Please provide a description of this drug's mechanism of action. | Carbonic anhydrase I inhibitor |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 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(N)(=O)=O)s1 | What is the molecular formula of this compound, including any salt that it may have? | C4H6N4O3S2 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | How many hydrogen bond acceptors does this compound have? | 6 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Is there a black box warning associated with this drug? | Yes |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications? | Yes |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 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(N)(=O)=O)s1 | Please provide a description of this drug's mechanism of action. | Carbonic anhydrase IV inhibitor |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 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(N)(=O)=O)s1 | How many hydrogen bond donors does this compound have? | 2 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound? | 0 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | How many aromatic rings does this compound have? | 1 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Is this compound an acid, a base, or neutral? | NEUTRAL |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Determine the type of availability for this drug. | prescription only |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | How many rotatable bonds does this compound have? | 2 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Is it known whether this drug is taken orally? | Yes |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 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)Nc1nnc(S(N)(=O)=O)s1 | Is the drug administered in this specific form, such as a particular salt? | Yes |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Determine if this compound is a prodrug. | No |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Please provide a description of this drug's mechanism of action. | Carbonic anhydrase XII inhibitor |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Which USAN substem can this drug or clinical candidate name be matched with? | -zolamide |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | What is the molecular weight of this compound's parent molecule? | 222.25 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | What is the definition of this compound's USAN stem? | carbonic anhydrase inhibitors |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | How many heavy (non-hydrogen) atoms does this compound have? | 13 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown. | Small molecule |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality. | Single stereoisomer |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | What is the molecular formula of this compound, including any salt that it may have? | C22H19ClO3 |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | Does this compound satisfy the rule-of-three criteria? | No |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | How many hydrogen bond acceptors are there in this compound, calculated according to Lipinski's original rules (i.e., counting N and O atoms)? | 3 |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | Is it known whether this drug is administered parenterally? | No |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | Is it known whether this drug is applied topically? | No |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | How many hydrogen bond donors are there in this compound, calculated according to Lipinski's original rules (i.e., counting NH and OH groups)? | 1 |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | Is this compound a small molecule polymer, such as polystyrene sulfonate? | No |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | Is this molecule characterized by a small molecular structure or a protein sequence? | It has a small molecule structure. |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms. | No |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | 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 |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound? | 1 |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | Is there a black box warning associated with this drug? | No |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | How many aromatic rings does this compound have? | 2 |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | 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 |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | Please provide a description of this drug's mechanism of action. | Cytochrome b inhibitor |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | How many hydrogen bond acceptors does this compound have? | 3 |