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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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCC=C1c2ccccc2CCc3ccccc13
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CCC[N+](C)(C)[O-]
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CC(CN(C)C)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CC(CN(C)C)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O
|
scaffold
| 2
|
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@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C(Cl)Cl)cc1Cl
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [Na+].CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](NC(=O)CC#N)C2=O)C([O-])=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [Na+].C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C([O-])=O)COC(N)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): [C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O
|
scaffold
| 2
|
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): CC(C)O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CC(C)O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CC1C2Cc3ccc(O)cc3C1(C)CCN2CC4CC4
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=C(O)C=CC4=C1C3(C(C(N(CC2CCC2)CC3)C4)(C)C)CC
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C(O)C=CC4=C1C3(C(C(N(CC2CCC2)CC3)C4)(C)C)CC
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: Clc1ccc(cc1)C(=O)NCCN2CCOCC2
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C2=C(C(NCCN1CCOCC1)=O)C=CC(=C2)Cl
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C3=C(C2(C(N(CN1CCOCC1)C(C2)=O)=O)C)C=CC=C3
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C3=C(C2(C(N(CN1CCOCC1)C(C2)=O)=O)C)C=CC=C3
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)SCF
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)SCF
|
scaffold
| 2
|
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): CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)/C)OC)[C@H](C[C@H]4C)OC
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)/C)OC)[C@H](C[C@H]4C)OC
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCOC(=O)COc1ccc(Cl)cc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O
|
scaffold
| 2
|
smiles
| |
Error: Unable to process the input - 'NoneType' object is not iterable
|
<boolean>No</boolean>
|
n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N\C(NC)=[NH]\C#N
|
scaffold
| 2
|
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): CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CNCCCC2(C)C(=O)N(c1ccccc1)c3ccccc23
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4CC(O)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): OC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C[S](O)(=O)=O)c4ccccc4
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
OC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C[S](O)(=O)=O)c4ccccc4
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=NC2=C([N]1CCC(COC(C)=O)COC(C)=O)N=C(N)N=C2
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=C[NH]C2=C1C(=NC=N2)NCCCCCCCCC
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=NC(=NC2=C1N=C[N]2COCCO)N
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=NC(=NC2=C1N=C[N]2COCCO)N
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: Clc1cc2c(Oc3ccccc3C3CNCC32)cc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C)/c4csc(N)n4
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: OC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C[S](O)(=O)=O)c4ccccc4
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CC14CCC(=O)C=C1CCC5C3CCC(O)(C(=O)COC(=O)CCC2CCCC2)C3(C)CC(O)C45
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CC1OC(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)C(O)C(O)C1O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CC1OC(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)C(O)C(O)C1O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CC3CC2C1CCC(C(C)=O)C1(C)CC(O)C2C4(C)C=CC(=O)C=C34
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CC3CC2C1CCC(C(C)=O)C1(C)CC(O)C2C4(C)C=CC(=O)C=C34
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(OCC)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(OCC)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: NC(=O)N1c2ccccc2C=Cc3ccccc13
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@@H]2(OC1=C(C=CC=C1)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@@H]2(OC1=C(C(=CC=C1)C)C)[C@@H](CNCC2)O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C3=C(OC2C1(NC(=O)C(O1)C)CCCC2)C=CC=C3Cl
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C3=C(OC2C1(NC(=O)C(O1)C)CCCC2)C=CC=C3Cl
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCOC(=O)COc1ccc(Cl)cc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): Cc1cccc(C)c1
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
Cc1cccc(C)c1
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: c1(c(cc2n(ncc2c1)CCN)Cl)Cl
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC
|
scaffold
| 2
|
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
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O
|
scaffold
| 2
|
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=C1C2CNC(C2)=O)OC)OC3CCCC3
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C(C(=CC=C1C2CNC(C2)=O)OC)OC3CCCC3
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)(CO)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=CC=CC=C1C(C(OC2CC3[N+](C(C2)CC3)(C)[O-])=O)CO
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC=CC=C1C(C(OC2CC3[N+](C(C2)CC3)(C)[O-])=O)CO
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(F)cccc4Cl
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(F)cccc4Cl
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CC(CN1CCN(CCOCCO)CC1)CN2c3ccccc3Sc4ccccc24
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=CC=CC2=C1N(C3=C(S2)C=CC(=C3)[S](N(C)C)(=O)=O)CCCN4CCN(CC4)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCC=C1c2ccccc2CCc3ccccc13
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CCC[N+](C)(C)[O-]
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=NOCCN(C)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=NOCCN(C)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C2=C(N1C(N(CCN(C)C)CC1)=O)C=CC=C2Cl
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@@H]3(C1=CC=CC=C1)CN2CCSC2=N3
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C3=C(C1N2C(=NC1)NCC2)C=CC=C3
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C3=C(C1N2C(=NC1)NCC2)C=CC=C3
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=CC=NC(=N1)N3CCN(CCCC[N]2C=C(Cl)C=N2)CC3
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [H+].C1=CC=CC2=C1[S](=O)(=O)N(C2=O)CCCCN4CCN(C3=NC=CC=N3)CC4.[Cl-]
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C4Oc3ccc(CN1CCN(CC1)c2ncccn2)cc3O4
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C4Oc3ccc(CN1CCN(CC1)c2ncccn2)cc3O4
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCOC(=O)COc1ccc(Cl)cc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-]
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-]
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@]12(OC(O[C@@H]1CC3C2(CC(O)C4(F)C3CCC5=CC(=O)C=CC45C)C)C=C)C(=O)CO
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCOC(c1ccccc1)c2ccccc2C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: Cc1cccc(Nc2ccccc2C(O)=O)c1C
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F
|
scaffold
| 2
|
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(Br)(Br)Br
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C(Br)(Br)Br
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)c4ccc(F)cc4
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(N)c(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): [Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)\O)C1=O.[H+]
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
[Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)\O)C1=O.[H+]
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC(=O)c3occc3)/c4csc(N)n4
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cn3nnc(C)n3)/c4csc(N)n4
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): CC(C)(O/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[n+]3ccccc3)/c4csc(N)n4)C(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CC(C)(O/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[n+]3ccccc3)/c4csc(N)n4)C(O)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=CC=CC=C1C2(N(C(=O)NC2=O)C)CC
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=CC=CC=C1C2C(N(CC)C(N2)=O)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C2=C(C1(C(N(C)C(N1)=O)=O)CC)C=CC=C2
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C2=C(C1(C(N(C)C(N1)=O)=O)CC)C=CC=C2
|
scaffold
| 2
|
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): ClC(Cl)Cl
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
ClC(Cl)Cl
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)\O)C1=O.[H+]
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=C3C(=C(C(=C1)CNC2=CC(=C(C(=C2)OC)OC)OC)C)C(=NC(=N3)N)N
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C3C(=C(C(=C1)CNC2=CC(=C(C(=C2)OC)OC)OC)C)C(=NC(=N3)N)N
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=CC(=CC5=C1N(C4CCN(CC3OC2=C(C=CC=C2)OC3)CC4)C(N5)=O)Cl
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CC4OC3=C(C=CC=C3)OC4)CC5
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C1NCCN1C4CCN(CCC3COc2ccccc2O3)CC4
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
O=C1NCCN1C4CCN(CCC3COc2ccccc2O3)CC4
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@@H]12C4([C@@H](CCC1[C@H]3C(CC2=O)(C(CC3)C(=O)CO)C)C[C@H](O)CC4)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)CC2=O)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)CC2=O)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C3=C(CN2CCN(C1=C(OC(C)C)C=CC=C1)CC2)C=CC=C3C(=O)N4CCCCC4.C(C(=O)O)CC(=O)O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@H]5(CN(C(C3=C2C1=CC(=CC=C1CCN2C(=O)C(=C3)C4=CC=CC=C4)Cl)=O)CC5)OCC
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@H]5(CN(C(C3=C2C1=CC(=CC=C1CCN2C(=O)C(=C3)C4=CC=CC=C4)Cl)=O)CC5)OCC
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=CC=CC=C1C2C(N=C(O2)NCC)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: NC1=NC(=O)C(O1)c2ccccc2
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=CC=CC=C1C2OC(=NC2=O)N(C)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC=CC=C1C2OC(=NC2=O)N(C)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: c1cccn2c1nc(c2)CCN
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: NCCc1cn2c(n1)cccc2
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): c1c(nc2n1cccc2)CCN
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
c1c(nc2n1cccc2)CCN
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(C)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C4=C(C(CCCN1CCC(CC1)(C2=CC=C(C(=C2)C(F)(F)F)Cl)O)C3=CC=C(C=C3)F)C=CC(=C4)F
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCN(C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CN(C)CCC=C1c2ccccc2CCc3ccccc13
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCNC
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCNC
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCOC(=O)COc1ccc(Cl)cc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1CCCCC1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C(C1CCCCC1)CC(OCCN(C)C)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): NC(N)=NCCN1CCCCCCC1
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
NC(N)=NCCN1CCCCCCC1
|
scaffold
| 2
|
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): NC(N)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
NC(N)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=CC(=CC=C1OCC(OCCNC23CC4CC(C2)CC(C3)C4)=O)Cl
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=NC(=NC=C1)N5CCN(CCNC(C23CC4CC(C2)CC(C3)C4)=O)CC5
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C4=C(CCNC(C12CC3CC(C1)CC(C2)C3)=O)C=CC(=C4O)O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C4=C(CCNC(C12CC3CC(C1)CC(C2)C3)=O)C=CC(=C4O)O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=CC(=CC3=C1[N]2C(=NN=C2CN(C)C)CN=C3C4=CC=CC=C4)Cl
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1ccc2n3cnnc3CN=C(c4ccccc4)c2c1
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
Clc1ccc2n3cnnc3CN=C(c4ccccc4)c2c1
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)C(N)c4ccc(O)cc4)C3=O)C(O)=O)nn1
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3cn[nH]n3)c4ccc(O)cc4
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O)nn1
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O)nn1
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@H]2OC3=C(C=C4)O)=O)N(C)CC5
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CCOC)CC5
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35
|
scaffold
| 2
|
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): FC(F)(F)COC=C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
FC(F)(F)COC=C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCOC(=O)COc1ccc(Cl)cc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=CC=CC=C1CNC(CCCl)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC=CC=C1CNC(CCCl)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(OC(CC)=O)C(CCl)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(OC(CC)=O)C(CCl)=O
|
scaffold
| 2
|
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): ClCCNC(=O)N(CCCl)N=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
ClCCNC(=O)N(CCCl)N=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C2=C(C1C(CCC1)N)C=CC=C2
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C2=C(C1(CCCCC1)NCC)C=CC=C2
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CNC1(CCCCC1=O)c2ccccc2Cl
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CNC1(CCCCC1=O)c2ccccc2Cl
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCOC(=O)COc1ccc(Cl)cc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): Cc1cccc(C)c1
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
Cc1cccc(C)c1
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(O)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C(C1(C(NC(=O)NC1=O)=O)CC=C)C(=C)Br
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C(C1(C(NC(=O)NC1=O)=O)CC=C)C(=C)Br
|
scaffold
| 2
|
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(C2C1C(NC(N1)=O)CS2)CCCC(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C(C2C1C(NC(N1)=O)CS2)CCCC(O)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=C4C(=CC=C1CN3CCC(NC(NC(C2=CC=CC=C2)=O)=O)CC3)C=CC=C4
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=CC(=CC2=C1[N](C4=C2CN(CCCC(C3=CC=C(C=C3)F)O)CC4)C5=CC=C(F)C=C5)F
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=C(C(F)(F)F)C=CC=C1C2=CCN(CC2)CCC4=CC3=CC=CC=C3C=C4
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C(C(F)(F)F)C=CC=C1C2=CCN(CC2)CCC4=CC3=CC=CC=C3C=C4
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=CCCN(C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [H+].C3=C2\C(C1=CC=CC=C1SCC2=CC=C3)=C\CCN(C)C.[Cl-]
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(O)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+]([O-])=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=C(Cl)C=CC2=C1C(=NCC(N2CC(CO)O)=O)C3=CC=CC=C3F
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C(Cl)C=CC2=C1C(=NCC(N2CC(CO)O)=O)C3=CC=CC=C3F
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CN(C)CCOC(=O)COc1ccc(Cl)cc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=C(Cl)C=CC(=C1N2CCN(CCCNC(C)=O)CC2)Cl
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CO\N=C(C(=O)NC1[C@H](C)N(OCC(O)=O)C1=O)\c2csc(N)n2
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CC1(C)[C@H](NC(=O)C(=N\OCC(O)=O)/c2csc(N)n2)C(=O)N1O[S](O)(=O)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): NC(=O)OCC1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
NC(=O)OCC1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@@H]36C2=C(C1=CC(=CC=C1[NH]2)Cl)CCN3C[C@H]5C[C@@H](OC(C4=CC(=C(C(=C4)OC)OC)OC)=O)[C@@H]([C@H]([C@H]5C6)C(OC)=O)OC
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C5=C4C3=C(C2N(CC1CC(OC)C(C(C1C2)C(OC)=O)OC)CC3)[NH]C4=CC(=C5)OC
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C5=C4C3=C(C2N(CC1CC(OC)C(C(C1C2)C(OC)=O)OC)CC3)[NH]C4=CC(=C5)OC
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(CC([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)Cl)C)=O)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)C(C3)=O)C[C@@H]4C)C)(OC(CCC)=O)C(CCl)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
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
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CC4CC3C2CC(F)(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CC4CC3C2CC(F)(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=C(Cl)C=CC2=C1C(=NCC(N2CC3CC3)=O)C4=CC=CC=C4F
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C1=C2C(=CC=C1)N(C(Cl)(CN=C2C3=CC=CC=C3Cl)CO)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=CC(=CC3=C1N(C2=NC(=O)CO2)CCN=C3C4=CC=CC=C4Cl)Cl
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=CC(=CC3=C1N(C2=NC(=O)CO2)CCN=C3C4=CC=CC=C4Cl)Cl
|
scaffold
| 2
|
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): CCC(C)=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CCC(C)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]13[C@@H]([C@@]2([C@@H](CC1)C[C@](O)(CC2)C)C)CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3
Blood-Brain Barrier Penetration: <boolean>No</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)C2=O)C(O)=O
Blood-Brain Barrier Penetration: <boolean>No</boolean>
Target Molecule (Smiles): CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O
|
scaffold
| 2
|
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): CCC(C)CC
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CCC(C)CC
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@@H]2(CN(C1=CC=C(C=C1)OCC[C@H](C(F)(F)F)O)C(O2)=O)COC
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C2=C(N1C(N(CCN(C)C)CC1)=O)C=CC=C2Cl
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C2=C(N1C(SCC1)=N)C(=CC(=C2)Cl)N
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C2=C(N1C(SCC1)=N)C(=CC(=C2)Cl)N
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@@H]34CC1=C[NH]C2=CC=CC(=C12)C3C[C@@H](CN4C)CC#N
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)N[S](N(CC)CC)(=O)=O)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): [C@@H]34C1=CC=CC2=C1C(=C[N]2C)C[C@H]3N(C[C@H](C4)N[S](N(C)C)(=O)=O)C
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
[C@@H]34C1=CC=CC2=C1C(=C[N]2C)C[C@H]3N(C[C@H](C4)N[S](N(C)C)(=O)=O)C
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=NC(=NC=C1)N4CCN(CCCCN2C(CC3(CC2=O)CCCC3)=O)CC4
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@@H]45C(N(CCCCN3CCN(C1=NSC2=C1C=CC=C2)CC3)C([C@@H]4CCCC5)=O)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C2=C1C(=NSC1=CC=C2)N5CCN(CCCCN3C(CC4(CC3=O)CCCC4)=O)CC5
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C2=C1C(=NSC1=CC=C2)N5CCN(CCCCN3C(CC4(CC3=O)CCCC4)=O)CC5
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
|
scaffold
| 2
|
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): CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
|
scaffold
| 2
|
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): CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC
Blood-Brain Barrier Penetration:
|
<boolean>No</boolean>
|
CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: C1=C(C(=CC(=C1Cl)N)OC)C(NC3CCN(CC2=CC=CC=C2)CC3)=O
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]2(NC(=O)C1=C(OC)C=C(NC)C(=C1)Cl)[C@H](N(CC2)CC3=CC=CC=C3)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C1=C4C(=CC=C1CN3CCC(NC(NC(C2=CC=CC=C2)=O)=O)CC3)C=CC=C4
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C1=C4C(=CC=C1CN3CCC(NC(NC(C2=CC=CC=C2)=O)=O)CC3)C=CC=C4
|
scaffold
| 2
|
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.You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 1:
Smiles: [C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
You are also given with examples that will help you in your analysis and learn meaningfully from these examples.Examples:
Example 2:
Smiles: [C@H]12[C@@]([C@](OC(=O)CC)([C@H](C1)C)C(=O)COC)(C[C@H](O)[C@@]3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C
Blood-Brain Barrier Penetration: <boolean>Yes</boolean>
Target Molecule (Smiles): C(C)CCC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)CO
Blood-Brain Barrier Penetration:
|
<boolean>Yes</boolean>
|
C(C)CCC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)CO
|
scaffold
| 2
|
smiles
|
End of preview. Expand
in Data Studio
BBBP-V-SMILES Dataset
Dataset Description
This dataset contains molecular data with visual representations for BBBP (Beta-secretase 1) related compounds.
Features
- Question: Question related to the molecule
- Answer: Corresponding answer
- TargetMolecule: SMILES representation of the target molecule
- SampleMethod: Method used for sampling
- SampleNum: Sample number
- SampleRep: Sample repetition
- image: Generated molecular structure image from SMILES
Dataset Statistics
- Total samples: 410
- Image format: PIL Image (RGB)
- Image size: 300x300 pixels
Usage
from datasets import load_dataset
dataset = load_dataset("molvision/BBBP-V-SMILES-2")
Data Fields
Question(string): Question textAnswer(string): Answer textTargetMolecule(string): SMILES representationSampleMethod(string): Sampling methodSampleNum(int): Sample numberSampleRep(string): Sample repetitionimage(PIL.Image): Molecular structure visualization
Citation
Please cite this dataset if you use it in your research.
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