Question
stringlengths 70
783
| Answer
stringclasses 2
values | TargetMolecule
stringlengths 6
264
| SampleMethod
stringclasses 1
value | SampleNum
int64 0
0
| SampleRep
stringclasses 1
value | image
imagewidth (px) 300
300
|
|---|---|---|---|---|---|---|
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Additionally, you are given with an image that you need to consider in your analysis. That will help you with your stereochemical understanding.Target Molecule (Smiles): C1=CC=CC2=C1C(=C[NH]2)CCC3CCNCC3
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC=CC2=C1C(=C[NH]2)CCC3CCNCC3
|
scaffold
| 0
|
smiles
| |
Error: Unable to process the input - 'NoneType' object is not iterable
|
<boolean>Yes</boolean>
|
c1(cc(N\C(=[NH]\c2cccc(c2)CC)C)ccc1)CC
|
scaffold
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Additionally, you are given with an image that you need to consider in your analysis. That will help you with your stereochemical understanding.Target Molecule (Smiles): C1=C(C(=CC=C1Cl)N(C(CN(CCO)CCO)=O)C)C(C2=C(C=CC=C2)Cl)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C(C(=CC=C1Cl)N(C(CN(CCO)CCO)=O)C)C(C2=C(C=CC=C2)Cl)=O
|
scaffold
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Additionally, you are given with an image that you need to consider in your analysis. That will help you with your stereochemical understanding.Target Molecule (Smiles): [Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O
|
scaffold
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Additionally, you are given with an image that you need to consider in your analysis. That will help you with your stereochemical understanding.Target Molecule (Smiles): C1=CC=CC3=C1C(C2=CC=CC=C2)OCCN(C3)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC=CC3=C1C(C2=CC=CC=C2)OCCN(C3)C
|
scaffold
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Additionally, you are given with an image that you need to consider in your analysis. That will help you with your stereochemical understanding.Target Molecule (Smiles): CN(C)CCOC(=O)COc1ccc(Cl)cc1
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CN(C)CCOC(=O)COc1ccc(Cl)cc1
|
scaffold
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Additionally, you are given with an image that you need to consider in your analysis. That will help you with your stereochemical understanding.Target Molecule (Smiles): C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
|
scaffold
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Additionally, you are given with an image that you need to consider in your analysis. That will help you with your stereochemical understanding.Target Molecule (Smiles): C1=C(C=CC=C1C(CNC(CCCO)=O)(CC)CC)OC
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C(C=CC=C1C(CNC(CCCO)=O)(CC)CC)OC
|
scaffold
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Additionally, you are given with an image that you need to consider in your analysis. That will help you with your stereochemical understanding.Target Molecule (Smiles): [Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O
|
scaffold
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Additionally, you are given with an image that you need to consider in your analysis. That will help you with your stereochemical understanding.Target Molecule (Smiles): C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C
|
scaffold
| 0
|
smiles
|
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