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): C2=N[N]1C(=CC=NC1=C2C#N)C3=CC(=CC=C3)N(C(C)=O)CC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C2=N[N]1C(=CC=NC1=C2C#N)C3=CC(=CC=C3)N(C(C)=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): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CC(C)(C)NCC(O)c1ccc(O)c(CO)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=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): BrCC(O)(Br)Br
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | BrCC(O)(Br)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): CCOC(=O)C(C1=C(O)Oc2ccccc2C1=O)C3=C(O)Oc4ccccc4C3=O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CCOC(=O)C(C1=C(O)Oc2ccccc2C1=O)C3=C(O)Oc4ccccc4C3=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]3(CCCC1=C2C(=NC=C1)C=CC(=C2)OC)[C@@H](CNCC3)C=C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@H]3(CCCC1=C2C(=NC=C1)C=CC(=C2)OC)[C@@H](CNCC3)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)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(O)=O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(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): CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=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=CC4=C1C(N(CCCN3CCN(C2=CC(=CC=C2)Cl)CC3)C(N4)=O)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC4=C1C(N(CCCN3CCN(C2=CC(=CC=C2)Cl)CC3)C(N4)=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@@]23([C@H]([C@H]1[C@H](OC(O1)(C)C)CO2)OC(O3)(C)C)CO[S](N)(=O)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@@]23([C@H]([C@H]1[C@H](OC(O1)(C)C)CO2)OC(O3)(C)C)CO[S](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): [C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)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): CN(C)c1cc(C2=NC(N)=NN2)ccn1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CN(C)c1cc(C2=NC(N)=NN2)ccn1 | 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): c1cc2c(cc(CC3=CNC(=NC3=O)NCCSCc3oc(cc3)CN(C)C)cc2)cc1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | c1cc2c(cc(CC3=CNC(=NC3=O)NCCSCc3oc(cc3)CN(C)C)cc2)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): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(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): [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): CN1Cc2n(cnc2C(=O)OC(C)(C)C)c3ccsc3C1=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CN1Cc2n(cnc2C(=O)OC(C)(C)C)c3ccsc3C1=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=C1N2C4(C(NC2)=O)CCN(CC\C=C(C3=CC=C(F)C=C3)\C)CC4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CC\C=C(C3=CC=C(F)C=C3)\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): C1=NC(=NC(=C1CN(C(/C)=C2\CCOC(=O)S2)C=O)N)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=NC(=NC(=C1CN(C(/C)=C2\CCOC(=O)S2)C=O)N)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@@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): [C@@H]4(C1=C2C(=CC(=C1)Br)CCO2)C3=C(C=C(Cl)C(=C3)O)CCN(C4)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@@H]4(C1=C2C(=CC(=C1)Br)CCO2)C3=C(C=C(Cl)C(=C3)O)CCN(C4)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.CN(C)[C@H]1[C@@H]2[C@@H](O)[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> | O.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[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): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CC(C)(C)NCC(O)c1ccc(O)c(CO)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=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F | 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): Clc1ccc2OC(=O)Nc2c1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | Clc1ccc2OC(=O)Nc2c1 | 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): CNC(/NCCSCc1oc(CN(C)C)cc1)=C\[N+]([O-])=O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CNC(/NCCSCc1oc(CN(C)C)cc1)=C\[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): CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2 | 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): NCC1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | NCC1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)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): C2=C1C(=NN=C(CC1=CC(=C2OC)OC)C)C3=CC=C(N)C=C3
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C2=C1C(=NN=C(CC1=CC(=C2OC)OC)C)C3=CC=C(N)C=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): C1=C(C=CC3=C1N(CCCN2CCC(CC2)O)C4=C(S3)C=CC=C4)C#N
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C=CC3=C1N(CCCN2CCC(CC2)O)C4=C(S3)C=CC=C4)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): CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CNCC(O)c1cccc(OC(=O)C(C)(C)C)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): C(O)C(O)C1OC(=C(O)C1=O)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C(O)C(O)C1OC(=C(O)C1=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): CC14CCC(=O)C=C1CCC5C3CCC(O)(C(=O)COC(=O)CCC2CCCC2)C3(C)CC(O)C45
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CC14CCC(=O)C=C1CCC5C3CCC(O)(C(=O)COC(=O)CCC2CCCC2)C3(C)CC(O)C45 | 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]25CC1=CC=C(C4=C1[C@@]3([C@H]2CC[C@@H]([C@@H]3O4)OC)CCN5C)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@@H]25CC1=CC=C(C4=C1[C@@]3([C@H]2CC[C@@H]([C@@H]3O4)OC)CCN5C)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): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34 | 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(Oc3ccccc3C3CN(CC32)C)cc1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | Clc1cc2c(Oc3ccccc3C3CN(CC32)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): OC(=O)C1=C\C(C=CC1=O)=N/Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | OC(=O)C1=C\C(C=CC1=O)=N/Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3 | 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=CC3=C1C2(N(C(C)CO2)CC(=O)N3)C4=CC=CC=C4Cl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(Cl)C=CC3=C1C2(N(C(C)CO2)CC(=O)N3)C4=CC=CC=C4Cl | 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(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3 | 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): Cc1ccc(C)cc1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | Cc1ccc(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): C2=CC(=C3OC5C14C6(C(N(CC1)C)CC2=C34)CC(C5(OC)C=C6)C(O)(CCC)C)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C2=CC(=C3OC5C14C6(C(N(CC1)C)CC2=C34)CC(C5(OC)C=C6)C(O)(CCC)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): C2=C([N]1C(=NC(=N1)C(N(C)C)=O)CNC(CN)=O)C(=CC(=C2)Cl)C(C3=C(C=CC=C3)Cl)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C2=C([N]1C(=NC(=N1)C(N(C)C)=O)CNC(CN)=O)C(=CC(=C2)Cl)C(C3=C(C=CC=C3)Cl)=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(=CC=C1C(/CCCCC)=N\OCCN)C)N
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)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=NC3=C([N]1CCNC(C(C2=CC=CC=C2)O)C)C(N(C)C(N3C)=O)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=NC3=C([N]1CCNC(C(C2=CC=CC=C2)O)C)C(N(C)C(N3C)=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(=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): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12 | 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): CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)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): C1=CC=CC2=C1C(N3C2=NCC3)(C4=CC=C(C=C4)Cl)O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC2=C1C(N3C2=NCC3)(C4=CC=C(C=C4)Cl)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): C4Oc3ccc(CN1CCN(CC1)c2ncccn2)cc3O4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C4Oc3ccc(CN1CCN(CC1)c2ncccn2)cc3O4 | 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): COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | COc1ccc2Sc3ccccc3N(CCCN(C)C)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): C2=C(C1(OCCN(CC)CC)CCCCC1)C=CC(=C2)Cl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C2=C(C1(OCCN(CC)CC)CCCCC1)C=CC(=C2)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): 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): CC(CN1CCN(CCOCCO)CC1)CN2c3ccccc3Sc4ccccc24
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CC(CN1CCN(CCOCCO)CC1)CN2c3ccccc3Sc4ccccc24 | 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): c1c(nccc1)CCNC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | c1c(nccc1)CCNC | 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(CN2CCCC2)OCCC(C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC=C1C(CN2CCCC2)OCCC(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(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)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=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 | 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].CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | [Cl].CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 | 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): CON=C(C#N)C1CN2CCC1CC2
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CON=C(C#N)C1CN2CCC1CC2 | 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@@]45(C1=C(C=CC(=C1)OC(N3CC2=CC=CC=C2CC3)=O)N([C@H]4N(C)CC5)C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@@]45(C1=C(C=CC(=C1)OC(N3CC2=CC=CC=C2CC3)=O)N([C@H]4N(C)CC5)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=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Cl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=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): C1=CC=C3C(=C1OC(C2=CC=CS2)CCNC)C=CC=C3
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=C3C(=C1OC(C2=CC=CS2)CCNC)C=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[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=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=CC=C1O)NC(C)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C=CC=C1O)NC(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): [C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5OC(O[C@@]45C(=O)COC(=O)C6CC6)(C)C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5OC(O[C@@]45C(=O)COC(=O)C6CC6)(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): OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 | 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(=O)NC\C=C\C=C(/C)C(OC)C(C)C1OC(\C=C\C=C\C=C(/C)C(=O)C2=C(O)N(C)C=CC2=O)C(O)C1O)C3(O)OC(\C=C\C=C\C)C(C)(C)C(OC4OC(C)C(OC5OC(C)C(OC)C(O)C5OC)C(OC)C4O)C3O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CCC(C(=O)NC\C=C\C=C(/C)C(OC)C(C)C1OC(\C=C\C=C\C=C(/C)C(=O)C2=C(O)N(C)C=CC2=O)C(O)C1O)C3(O)OC(\C=C\C=C\C)C(C)(C)C(OC4OC(C)C(OC5OC(C)C(OC)C(O)C5OC)C(OC)C4O)C3O | 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@@]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 | 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): OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 | 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(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)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=C1C(N2CCN(C)CCC2)C3=CC=CC=C3)Cl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC(=CC=C1C(N2CCN(C)CCC2)C3=CC=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=CC=CC=C1N(C2(CCN(CCC(OC)=O)CC2)C(OC)=O)C(CC)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC=C1N(C2(CCN(CCC(OC)=O)CC2)C(OC)=O)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): Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34 | 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): CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)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): 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): [C@H]4(CC3C2=C1C(=C[N](C1=CC=C2)C(C)C)CC3N(C4)C)C(NC5CCCCC5)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | [C@H]4(CC3C2=C1C(=C[N](C1=CC=C2)C(C)C)CC3N(C4)C)C(NC5CCCCC5)=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): O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 | 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=CC4=C1C(N2CCN(C)CC2)CC3=C(C=CC=C3)S4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(Cl)C=CC4=C1C(N2CCN(C)CC2)CC3=C(C=CC=C3)S4 | 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]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> | 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 | 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=NC=C([N]1C(C2=CC=CC=C2)C)C(OCCC)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=NC=C([N]1C(C2=CC=CC=C2)C)C(OCCC)=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=CC=C1NC(NC2=NC(=O)CN2C)=O)Cl
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C=CC=C1NC(NC2=NC(=O)CN2C)=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): CCN(CC)C(=S)SSC(=S)N(CC)CC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CCN(CC)C(=S)SSC(=S)N(CC)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): C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)C3)CN(C)CC4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)C3)CN(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): CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(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): 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> | Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)C(N)c4ccc(O)cc4)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(=C1)C(=O)C(C)N(C)C
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC(=C1)C(=O)C(C)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): [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 | 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(COCCO)c2N1
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | NC1=NC(=O)c2ncn(COCCO)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([S](CC)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C([S](CC)(=O)=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): CCCCNC(=O)OCC(C)(CCC)COC(N)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CCCCNC(=O)OCC(C)(CCC)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=C(C(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)O)Cl)C(F)(F)F
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)O)Cl)C(F)(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): NC(=N)c1ccc(o1)c2ccccc2N(=O)=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | NC(=N)c1ccc(o1)c2ccccc2N(=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): O.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[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> | O.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[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): C1=CC=CC(=C1OCC2CNCCO2)OCC
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=CC=CC(=C1OCC2CNCCO2)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): 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): CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=O
Blood-Brain Barrier Penetration:
| <boolean>No</boolean> | CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=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): CN1Cc2n(cnc2C(=O)OC(C)(C)C)c3ccsc3C1=O
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | CN1Cc2n(cnc2C(=O)OC(C)(C)C)c3ccsc3C1=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(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CCC4
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CCC4 | 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): COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(OC5C(O)C4O)c6sccc6)c7cc8OCOc8cc27
Blood-Brain Barrier Penetration:
| <boolean>Yes</boolean> | COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(OC5C(O)C4O)c6sccc6)c7cc8OCOc8cc27 | random | 0 | smiles |
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