Question stringlengths 580 977 | Answer stringclasses 2 values | TargetMolecule stringlengths 3 400 | SampleMethod stringclasses 1 value | SampleNum int64 0 0 | SampleRep stringclasses 1 value | image imagewidth (px) 300 300 |
|---|---|---|---|---|---|---|
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=NC2=C([N]1COC(COC(C)C)COC(C)C)N=C(N)N=C2
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=NC2=C([N]1COC(COC(C)C)COC(C)C)N=C(N)N=C2 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CCCCCC1CNC(C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CCCCCC1CNC(C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): O(C(C(F)(F)F)F)C(F)F
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | O(C(C(F)(F)F)F)C(F)F | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): O=C1N2C(CC1)CCC2=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | O=C1N2C(CC1)CCC2=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C2=C(C1(C(C(=O)NC1=O)CC)C)C=CC=C2
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C2=C(C1(C(C(=O)NC1=O)CC)C)C=CC=C2 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C3=C(CN2C1=NC(=NC(=C1CCC2=O)C)C)C=CC(=C3)C4=CC=CC=C4C5=N[NH]N=N5
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C3=C(CN2C1=NC(=NC(=C1CCC2=O)C)C)C=CC(=C3)C4=CC=CC=C4C5=N[NH]N=N5 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)OC(C(C)(C)C)=O)C3=CC=CC=C3
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)OC(C(C)(C)C)=O)C3=CC=CC=C3 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CN(C)CCC=C2c1ccccc1COc3ccccc23
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CN(C)CCC=C2c1ccccc1COc3ccccc23 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CCC(O)(\C=C\Cl)C#C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CCC(O)(\C=C\Cl)C#C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C(N1CC(O)CC1=O)C(N)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C(N1CC(O)CC1=O)C(N)=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C3=C(C1=C([N]2C(=N1)C=CC(=C2)Cl)CC(N(CCC)CCC)=O)C=CC(=C3)Cl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C3=C(C1=C([N]2C(=N1)C=CC(=C2)Cl)CC(N(CCC)CCC)=O)C=CC(=C3)Cl | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C2C(=CC=C1)C(C=C(O2)C(O)=O)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C2C(=CC=C1)C(C=C(O2)C(O)=O)=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC=CC2=C1N(C3=C(CC2=O)C=CC=C3)CCCN(C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC2=C1N(C3=C(CC2=O)C=CC=C3)CCCN(C)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC(=CC=C1\C(C2=CC=CN=C2)=C\CNC)Br
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC(=CC=C1\C(C2=CC=CN=C2)=C\CNC)Br | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CC(=O)OC(C1CCCCN1)c2ccccc2
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CC(=O)OC(C1CCCCN1)c2ccccc2 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3cccc(N[S](C)(=O)=O)c3)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)c3cccc(N[S](C)(=O)=O)c3)C2=O)C(O)=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C(C(C(N)=O)(CCC)CCC)CC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C(C(C(N)=O)(CCC)CCC)CC | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): O.O.Nc1scc(n1)\C(=C\CC(O)=O)C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(O)=O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | O.O.Nc1scc(n1)\C(=C\CC(O)=O)C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(O)=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CCC(C)(C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CCC(C)(C)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): OC1CCC2(O)C3Cc5ccc(O)c6OC1C2(CCN3CC4CCC4)c56
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | OC1CCC2(O)C3Cc5ccc(O)c6OC1C2(CCN3CC4CCC4)c56 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): Clc1cc2c(Oc3ccccc3C3CNCC32)cc1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | Clc1cc2c(Oc3ccccc3C3CNCC32)cc1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC=CC=C1C3(C(N(C(C2=CC=CC=C2)=O)C(=O)NC3=O)=O)CC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC=C1C3(C(N(C(C2=CC=CC=C2)=O)C(=O)NC3=O)=O)CC | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (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> | [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 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): n(ccc1)c(c1)CCN(C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | n(ccc1)c(c1)CCN(C)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C[S](O)(=O)=O.Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C[S](O)(=O)=O.Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CCOC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)OCCl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CCOC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)OCCl | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CC(C)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CC(C)O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (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(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | 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(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC(=C4C2=C1CC5C3C2(C(C(=CC3)OC(C)=O)O4)CCN5C)OC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC(=C4C2=C1CC5C3C2(C(C(=CC3)OC(C)=O)O4)CCN5C)OC | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CCC1(C)CC(=O)NC1=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CCC1(C)CC(=O)NC1=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CN1C(=C(/O)Nc2ccccn2)/C(=O)c3ccccc3[S]1(=O)=O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CN1C(=C(/O)Nc2ccccn2)/C(=O)c3ccccc3[S]1(=O)=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C(C(C(NC(NC(C)=O)=O)=O)(CC)Br)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C(C(C(NC(NC(C)=O)=O)=O)(CC)Br)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(N(CC)CC)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(N(CC)CC)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): [C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)C[C@H]2Cl)C)[C@H](C3)O)C[C@H]4C)C)(C(COC(CC)=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)C=C1)C[C@H]2Cl)C)[C@H](C3)O)C[C@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CCCC(C)(COC(N)=O)COC(N)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CCCC(C)(COC(N)=O)COC(N)=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)(CO)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)(CO)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): Cc1nccc2c1[nH]c3ccccc23
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | Cc1nccc2c1[nH]c3ccccc23 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C2=C(C(NNC(C1=CC=CC=C1)=O)C)C=CC=C2
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C2=C(C(NNC(C1=CC=CC=C1)=O)C)C=CC=C2 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1CC1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1CC1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): [C@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)C[C@H](N(C)C)C)(CC)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)C[C@H](N(C)C)C)(CC)O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
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 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): [C@]34([C@H]([C@H]2[C@@]([C@@]1(C(=CC(C=C1)=O)CC2)C)(C(C3)O)F)CC([C@@]4(C(=O)CO)O)=C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@]34([C@H]([C@H]2[C@@]([C@@]1(C(=CC(C=C1)=O)CC2)C)(C(C3)O)F)CC([C@@]4(C(=O)CO)O)=C)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): O=C1Oc2ccccc2C=C1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | O=C1Oc2ccccc2C=C1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N(C)C)=O)Cl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N(C)C)=O)Cl | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): [Cl-].N[C@@H]1C[C@H]1c2ccccc2.[H+]
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [Cl-].N[C@@H]1C[C@H]1c2ccccc2.[H+] | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): NC1=NC(=O)c2ncn(COC(CO)CO)c2N1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(O)C=CC3=C1C24C(C(NCC2)C3)CCCC4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(O)C=CC3=C1C24C(C(NCC2)C3)CCCC4 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): [C@@H](O)(/C=C/C1=C(C2=C([N]1C(C)C)C=CC=C2)C3=CC=C(F)C=C3)C[C@H](O)CC(=O)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@@H](O)(/C=C/C1=C(C2=C([N]1C(C)C)C=CC=C2)C3=CC=C(F)C=C3)C[C@H](O)CC(=O)O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(C(C)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C(C)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): Clc1cccc(Cl)c1NC2=NCCN2
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | Clc1cccc(Cl)c1NC2=NCCN2 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCN(C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCN(C)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C4=C2C1=C(CCC3=C(N1CCC2NC)C=CC=C3)C=C4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C4=C2C1=C(CCC3=C(N1CCC2NC)C=CC=C3)C=C4 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): [C@H]23OC1=C(OC(=O)C)C=CC6=C1C25C4(C[C@@H](C3(OC)C=C4)[C@](O)(CCC)C)C(N(CC5)C)C6
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@H]23OC1=C(OC(=O)C)C=CC6=C1C25C4(C[C@@H](C3(OC)C=C4)[C@](O)(CCC)C)C(N(CC5)C)C6 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): Cc1ncc(n1CCO)[N+]([O-])=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | Cc1ncc(n1CCO)[N+]([O-])=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C2=C(C1=C(NC(C1)=O)C=C2)CCN(CCC)CCC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C2=C(C1=C(NC(C1)=O)C=C2)CCN(CCC)CCC | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(CN(C(=C(SC(OCC)=O)/CCOC(OCC)=O)/C)C=O)C(=NC(=N1)C)N
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(CN(C(=C(SC(OCC)=O)/CCOC(OCC)=O)/C)C=O)C(=NC(=N1)C)N | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC=CC(=C1N2CCN(C)CC2)CC3=CC=CC=C3
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC(=C1N2CCN(C)CC2)CC3=CC=CC=C3 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CC1CC2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CC1CC2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(C=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)Cl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)Cl | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CN(C)CCOC(c1ccccc1)c2ccccc2C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CN(C)CCOC(c1ccccc1)c2ccccc2C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
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 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
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+] | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC=CC2=C1C(C(N2CC(N)=O)=O)C3=CC=CC=C3
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC2=C1C(C(N2CC(N)=O)=O)C3=CC=CC=C3 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): [C@H]2(C(OC1=CC=C(NC(C)=O)C=C1)=O)NC(=O)CC2
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@H]2(C(OC1=CC=C(NC(C)=O)C=C1)=O)NC(=O)CC2 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(C=CC=C1N3C(N(CCN2CC(C)(C)C2)CC3)=O)Cl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C=CC=C1N3C(N(CCN2CC(C)(C)C2)CC3)=O)Cl | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(C(C)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C(C)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(NC(CC)=O)C=CC(=C1)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(NC(CC)=O)C=CC(=C1)O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
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-] | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C(C)C1(C)C(=O)N(C(O1)=O)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C(C)C1(C)C(=O)N(C(O1)=O)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CC(CN1c2ccccc2Sc3ccccc13)N(C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CC(CN1c2ccccc2Sc3ccccc13)N(C)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-]
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-] | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C2=C(C(CC(N(C)C)C)(C(CC)O)C1=CC=CC=C1)C=CC=C2
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C2=C(C(CC(N(C)C)C)(C(CC)O)C1=CC=CC=C1)C=CC=C2 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CN(C)CCC(c1ccccc1)c2ccccn2
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CN(C)CCC(c1ccccc1)c2ccccn2 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=CC=CC3=C1C(C2=C(C=CC=C2)C3O)=C4CCN(C)CC4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC3=C1C(C2=C(C=CC=C2)C3O)=C4CCN(C)CC4 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): Cc1noc(N[S](=O)(=O)c2ccc(N)cc2)c1C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | Cc1noc(N[S](=O)(=O)c2ccc(N)cc2)c1C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): [C@@H]3(N(C1=C(C=CC=C1)F)C(COC)=O)[C@@H](CN(CCN2C(N(CC)N=N2)=O)CC3)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@@H]3(N(C1=C(C=CC=C1)F)C(COC)=O)[C@@H](CN(CCN2C(N(CC)N=N2)=O)CC3)C | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[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)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C3=C(C(NC1C2CCN(C1)CC2)=O)C(=CC(=C3Cl)N)OCC4CC4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C3=C(C(NC1C2CCN(C1)CC2)=O)C(=CC(=C3Cl)N)OCC4CC4 | random | 0 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consider all molecular properties provided, especially molecular weight, LogP, and the number of hydrogen bond donors and acceptors, as these are crucial for blood-brain barrier penetration.
Examples:
Target Molecule (Smiles): C1=C(C=CC2=C1C3(C)C(C)C(C2)N(CC3)CCC4=CC=CC=C4)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C=CC2=C1C3(C)C(C)C(C2)N(CC3)CCC4=CC=CC=C4)O | random | 0 | smiles |
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