alxfgh/ChEMBL_Drug_Instruction_Tuning · Datasets at Hugging Face

SMILES stringlengths 2 1.49k	Question stringlengths 40 251	Answer stringlengths 1 191
C[C@H](CCC(=O)NCCS(=O)(=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	How many aromatic rings does this compound have?	0
C[C@H](CCC(=O)NCCS(=O)(=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	How many heavy (non-hydrogen) atoms does this compound have?	34
C[C@H](CCC(=O)NCCS(=O)(=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	Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality.	Single stereoisomer
C[C@H](CCC(=O)NCCS(=O)(=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	How many rotatable bonds does this compound have?	7
C[C@H](CCC(=O)NCCS(=O)(=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	What is the molecular weight of this compound's parent molecule?	499.71
C[C@H](CCC(=O)NCCS(=O)(=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	Does this compound satisfy the rule-of-three criteria?	No
C[C@H](CCC(=O)NCCS(=O)(=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	How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts?	0
C[C@H](CCC(=O)NCCS(=O)(=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	Is it known whether this drug is administered parenterally?	No
C[C@H](CCC(=O)NCCS(=O)(=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	Is it known whether this drug is applied topically?	No
C[C@H](CCC(=O)NCCS(=O)(=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	Is this compound a small molecule polymer, such as polystyrene sulfonate?	No
C[C@H](CCC(=O)NCCS(=O)(=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	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
C[C@H](CCC(=O)NCCS(=O)(=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	What is the polar surface area (PSA) value of this compound?	123.93
C[C@H](CCC(=O)NCCS(=O)(=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	Is this molecule characterized by a small molecular structure or a protein sequence?	It has a small molecule structure.
C[C@H](CCC(=O)NCCS(=O)(=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	Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms.	No
C[C@H](CCC(=O)NCCS(=O)(=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	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
C[C@H](CCC(=O)NCCS(=O)(=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	Is there a black box warning associated with this drug?	No
C[C@H](CCC(=O)NCCS(=O)(=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	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
C[C@H](CCC(=O)NCCS(=O)(=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	Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications?	Yes
C[C@H](CCC(=O)NCCS(=O)(=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	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
C[C@H](CCC(=O)NCCS(=O)(=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	What is the first recorded year of approval for this drug?	2022
C[C@H](CCC(=O)NCCS(=O)(=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	How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound?	0
C[C@H](CCC(=O)NCCS(=O)(=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	Is this compound an acid, a base, or neutral?	ACID
C[C@H](CCC(=O)NCCS(=O)(=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	Determine the type of availability for this drug.	prescription only
C[C@H](CCC(=O)NCCS(=O)(=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	What is the molecular formula of this compound, including any salt that it may have?	C26H45NO6S
C[C@H](CCC(=O)NCCS(=O)(=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	Is it known whether this drug is taken orally?	Yes
C[C@H](CCC(=O)NCCS(=O)(=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	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
C[C@H](CCC(=O)NCCS(=O)(=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	Is the drug administered in this specific form, such as a particular salt?	Yes
C[C@H](CCC(=O)NCCS(=O)(=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	Determine if this compound is a prodrug.	No
C[C@H](CCC(=O)NCCS(=O)(=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	How many hydrogen bond acceptors does this compound have?	5
C[C@H](CCC(=O)NCCS(=O)(=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	What is the calculated ALogP value for this compound?	3.4
C[C@H](CCC(=O)NCCS(=O)(=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	How many hydrogen bond donors does this compound have?	4
C[C@H](CCC(=O)NCCS(=O)(=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	What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown.	Small molecule
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Does this compound satisfy the rule-of-three criteria?	No
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	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
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts?	0
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality.	Racemic mixture
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Is it known whether this drug is administered parenterally?	No
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Is it known whether this drug is applied topically?	No
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	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(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Is this compound a small molecule polymer, such as polystyrene sulfonate?	No
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Is this molecule characterized by a small molecular structure or a protein sequence?	It has a small molecule structure.
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms.	No
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	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(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	What is the calculated ALogP value for this compound?	3.04
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	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(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	How many hydrogen bond acceptors does this compound have?	3
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Is there a black box warning associated with this drug?	Yes
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications?	Yes
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	What is the molecular formula of this compound, including any salt that it may have?	C23H33NO5S
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	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(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	What is the polar surface area (PSA) value of this compound?	32.7
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	What is the first recorded year of approval for this drug?	2022
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound?	0
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Which USAN substem can this drug or clinical candidate name be matched with?	-faxine
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	How many aromatic rings does this compound have?	1
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	How many heavy (non-hydrogen) atoms does this compound have?	20
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Determine the type of availability for this drug.	prescription only
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	What is the definition of this compound's USAN stem?	antianxiety, antidepressant inhibitor of norepinephrine and dopamine re-uptake
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	How many rotatable bonds does this compound have?	5
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Is this compound an acid, a base, or neutral?	BASE
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Is it known whether this drug is taken orally?	Yes
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Is the drug administered in this specific form, such as a particular salt?	Yes
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	Determine if this compound is a prodrug.	No
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	How many hydrogen bond donors does this compound have?	1
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown.	Small molecule
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1	What is the molecular weight of this compound's parent molecule?	277.41
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	How many heavy (non-hydrogen) atoms does this compound have?	28
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[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
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Does this compound satisfy the rule-of-three criteria?	No
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts?	0
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	What is the molecular formula of this compound, including any salt that it may have?	C16H8N2Na2O8S2
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Is it known whether this drug is applied topically?	No
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Is this compound a small molecule polymer, such as polystyrene sulfonate?	No
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[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)?	4
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	What is the molecular weight of this compound's parent molecule?	422.4
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Is this molecule characterized by a small molecular structure or a protein sequence?	It has a small molecule structure.
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Is it known whether this drug is administered parenterally?	Yes
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms.	No
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[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
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications?	No
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Is there a black box warning associated with this drug?	No
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	How many aromatic rings does this compound have?	2
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[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
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[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
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	What is the first recorded year of approval for this drug?	2022
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound?	0
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Is this compound an acid, a base, or neutral?	ACID
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Is it known whether this drug is taken orally?	No
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	What is the polar surface area (PSA) value of this compound?	166.94
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Determine the type of availability for this drug.	prescription only
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	How many rotatable bonds does this compound have?	2
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Please provide a description of this drug's mechanism of action.	Diagnostic
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	What is the calculated ALogP value for this compound?	1.31
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	How many hydrogen bond acceptors does this compound have?	8
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Is the drug administered in this specific form, such as a particular salt?	Yes
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	Determine if this compound is a prodrug.	No
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[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)?	10
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	How many hydrogen bond donors does this compound have?	4
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]	What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown.	Small molecule

C[C@H](CCC(=O)NCCS(=O)(=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

How many aromatic rings does this compound have?

0

C[C@H](CCC(=O)NCCS(=O)(=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

How many heavy (non-hydrogen) atoms does this compound have?

34

C[C@H](CCC(=O)NCCS(=O)(=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

Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality.

Single stereoisomer

C[C@H](CCC(=O)NCCS(=O)(=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

How many rotatable bonds does this compound have?

7

C[C@H](CCC(=O)NCCS(=O)(=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

What is the molecular weight of this compound's parent molecule?

499.71

C[C@H](CCC(=O)NCCS(=O)(=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

Does this compound satisfy the rule-of-three criteria?

No

C[C@H](CCC(=O)NCCS(=O)(=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

How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts?

0

C[C@H](CCC(=O)NCCS(=O)(=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

Is it known whether this drug is administered parenterally?

No

C[C@H](CCC(=O)NCCS(=O)(=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

Is it known whether this drug is applied topically?

No

C[C@H](CCC(=O)NCCS(=O)(=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

Is this compound a small molecule polymer, such as polystyrene sulfonate?

No

C[C@H](CCC(=O)NCCS(=O)(=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

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

C[C@H](CCC(=O)NCCS(=O)(=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

What is the polar surface area (PSA) value of this compound?

123.93

C[C@H](CCC(=O)NCCS(=O)(=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

Is this molecule characterized by a small molecular structure or a protein sequence?

It has a small molecule structure.

C[C@H](CCC(=O)NCCS(=O)(=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

Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms.

No

C[C@H](CCC(=O)NCCS(=O)(=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

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

C[C@H](CCC(=O)NCCS(=O)(=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

Is there a black box warning associated with this drug?

No

C[C@H](CCC(=O)NCCS(=O)(=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

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

C[C@H](CCC(=O)NCCS(=O)(=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

Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications?

Yes

C[C@H](CCC(=O)NCCS(=O)(=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

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

C[C@H](CCC(=O)NCCS(=O)(=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

What is the first recorded year of approval for this drug?

2022

C[C@H](CCC(=O)NCCS(=O)(=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

How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound?

0

C[C@H](CCC(=O)NCCS(=O)(=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

Is this compound an acid, a base, or neutral?

ACID

C[C@H](CCC(=O)NCCS(=O)(=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

Determine the type of availability for this drug.

prescription only

C[C@H](CCC(=O)NCCS(=O)(=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

What is the molecular formula of this compound, including any salt that it may have?

C26H45NO6S

C[C@H](CCC(=O)NCCS(=O)(=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

Is it known whether this drug is taken orally?

Yes

C[C@H](CCC(=O)NCCS(=O)(=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

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

C[C@H](CCC(=O)NCCS(=O)(=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

Is the drug administered in this specific form, such as a particular salt?

Yes

C[C@H](CCC(=O)NCCS(=O)(=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

Determine if this compound is a prodrug.

No

C[C@H](CCC(=O)NCCS(=O)(=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

How many hydrogen bond acceptors does this compound have?

5

C[C@H](CCC(=O)NCCS(=O)(=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

What is the calculated ALogP value for this compound?

3.4

C[C@H](CCC(=O)NCCS(=O)(=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

How many hydrogen bond donors does this compound have?

4

C[C@H](CCC(=O)NCCS(=O)(=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

What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown.

Small molecule