SMILES
stringlengths 2
1.49k
| Question
stringlengths 40
251
| Answer
stringlengths 1
191
|
|---|---|---|
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | What is the definition of this compound's USAN stem? | allosteric cardiac myosin modulators |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Does this compound satisfy the rule-of-three criteria? | No |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | How many hydrogen bond acceptors does this compound have? | 4 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts? | 0 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Is it known whether this drug is administered parenterally? | No |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Is it known whether this drug is applied topically? | No |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Is this compound a small molecule polymer, such as polystyrene sulfonate? | No |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | What is the molecular formula of this compound, including any salt that it may have? | C15H19N3O2 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Is this molecule characterized by a small molecular structure or a protein sequence? | It has a small molecule structure. |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms. | No |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=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 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | What is the polar surface area (PSA) value of this compound? | 66.89 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | How many aromatic rings does this compound have? | 2 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=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 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=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)? | 5 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Is there a black box warning associated with this drug? | Yes |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications? | Yes |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=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 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | How many hydrogen bond donors does this compound have? | 2 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | What is the first recorded year of approval for this drug? | 2022 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound? | 0 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | What is the calculated ALogP value for this compound? | 2.29 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | How many heavy (non-hydrogen) atoms does this compound have? | 20 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Is this compound an acid, a base, or neutral? | NEUTRAL |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Determine the type of availability for this drug. | prescription only |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Is it known whether this drug is taken orally? | Yes |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Is the drug administered in this specific form, such as a particular salt? | Yes |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Determine if this compound is a prodrug. | No |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Which USAN substem can this drug or clinical candidate name be matched with? | -camten |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | What is the molecular weight of this compound's parent molecule? | 273.34 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=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)? | 2 |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown. | Small molecule |
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O | Please provide a description of this drug's mechanism of action. | Cardiac myosin inhibitor |
Cl.Cl.Cl.Cl.NCCNCCNCCN | How many aromatic rings does this compound have? | 0 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | How many rotatable bonds does this compound have? | 7 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Does this compound satisfy the rule-of-three criteria? | No |
Cl.Cl.Cl.Cl.NCCNCCNCCN | How many hydrogen bond acceptors does this compound have? | 4 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Is it known whether this drug is administered parenterally? | No |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Is it known whether this drug is applied topically? | No |
Cl.Cl.Cl.Cl.NCCNCCNCCN | What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown. | Unknown |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Is this compound a small molecule polymer, such as polystyrene sulfonate? | No |
Cl.Cl.Cl.Cl.NCCNCCNCCN | What is the molecular weight of this compound's parent molecule? | 146.24 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | What is the calculated ALogP value for this compound? | -1.92 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Is this molecule characterized by a small molecular structure or a protein sequence? | It has a small molecule structure. |
Cl.Cl.Cl.Cl.NCCNCCNCCN | 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 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications? | No |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality. | Unknown chirality |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Is there a black box warning associated with this drug? | No |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Determine the type of availability for this drug. | unknown |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Determine if this compound is a prodrug. | It is not a drug |
Cl.Cl.Cl.Cl.NCCNCCNCCN | What is the molecular formula of this compound, including any salt that it may have? | C6H22Cl4N4 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | How many hydrogen bond donors are there in this compound, calculated according to Lipinski's original rules (i.e., counting NH and OH groups)? | 6 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | What is the polar surface area (PSA) value of this compound? | 76.1 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | 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 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | What is the first recorded year of approval for this drug? | 2022 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound? | 0 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Is it known whether this drug is taken orally? | No |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Is this compound an acid, a base, or neutral? | BASE |
Cl.Cl.Cl.Cl.NCCNCCNCCN | How many hydrogen bond acceptors are there in this compound, calculated according to Lipinski's original rules (i.e., counting N and O atoms)? | 4 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Is the drug administered in this specific form, such as a particular salt? | Yes |
Cl.Cl.Cl.Cl.NCCNCCNCCN | How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts? | 1 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Please provide a description of this drug's mechanism of action. | Copper chelating agent |
Cl.Cl.Cl.Cl.NCCNCCNCCN | Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms. | It is not a drug |
Cl.Cl.Cl.Cl.NCCNCCNCCN | How many hydrogen bond donors does this compound have? | 4 |
Cl.Cl.Cl.Cl.NCCNCCNCCN | 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? | It is not a drug |
Cl.Cl.Cl.Cl.NCCNCCNCCN | How many heavy (non-hydrogen) atoms does this compound have? | 10 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | How many rotatable bonds does this compound have? | 4 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality. | Single stereoisomer |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Does this compound satisfy the rule-of-three criteria? | No |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts? | 0 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Is it known whether this drug is administered parenterally? | No |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Is it known whether this drug is applied topically? | No |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | 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 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Please provide a description of this drug's mechanism of action. | Orexin receptor 1 antagonist |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Is this compound a small molecule polymer, such as polystyrene sulfonate? | No |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Is this molecule characterized by a small molecular structure or a protein sequence? | It has a small molecule structure. |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms. | No |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | 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 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Is there a black box warning associated with this drug? | No |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | 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 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | What is the molecular weight of this compound's parent molecule? | 450.93 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | How many hydrogen bond acceptors does this compound have? | 6 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications? | Yes |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | How many hydrogen bond acceptors are there in this compound, calculated according to Lipinski's original rules (i.e., counting N and O atoms)? | 8 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | 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 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | What is the first recorded year of approval for this drug? | 2022 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound? | 0 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Please provide a description of this drug's mechanism of action. | Orexin receptor 2 antagonist |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Is this compound an acid, a base, or neutral? | NEUTRAL |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Determine the type of availability for this drug. | prescription only |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | What is the polar surface area (PSA) value of this compound? | 88.93 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | How many aromatic rings does this compound have? | 4 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | How many heavy (non-hydrogen) atoms does this compound have? | 32 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Is it known whether this drug is taken orally? | Yes |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Is the drug administered in this specific form, such as a particular salt? | Yes |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | Determine if this compound is a prodrug. | No |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | What is the molecular formula of this compound, including any salt that it may have? | C23H24Cl2N6O2 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | What is the calculated ALogP value for this compound? | 4.27 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | How many hydrogen bond donors does this compound have? | 1 |
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl | What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown. | Small molecule |
Subsets and Splits