Question
stringlengths 745
1.57k
| Answer
stringclasses 2
values | TargetMolecule
stringlengths 5
400
| SampleMethod
stringclasses 1
value | SampleNum
int64 2
2
| 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.
Molecular Information:
Formula: C11H11F3N2O2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
F: 3 atoms - Electronic Configuration: 2s22p5
Task 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:
Example 1:
Smiles: C2=C(OC1CN(C(NC)=O)C1)C=CC=C2C(F)(F)F
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: [C@@H]2(OC1=C(C(=CC=C1)C)C)[C@@H](CNCC2)O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(C=CC=C1OC2CN(C(N)=O)C2)C(F)(F)F
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(C=CC=C1OC2CN(C(N)=O)C2)C(F)(F)F
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H19F3N4O
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
N: 4 atoms - Electronic Configuration: 2s22p3
O: 1 atoms - Electronic Configuration: 2s22p4
F: 3 atoms - Electronic Configuration: 2s22p5
Task 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:
Example 1:
Smiles: C1=C(Cl)C=CC(=C1N2CCN(CCCNC(C)=O)CC2)Cl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H15NO3
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 3 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C[C@H](N)Cc1ccccc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CCC(O)(COC(N)=O)c1ccccc1
Blood-Brain Barrier Penetration:
|
Yes
|
CCC(O)(COC(N)=O)c1ccccc1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H21NO
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 1 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: [H+].[Cl-].CN(C)CC\C=C/1c2ccccc2COc3ccccc13
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCNC
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CN(C)CCC=C2c1ccccc1COc3ccccc23
Blood-Brain Barrier Penetration:
|
Yes
|
CN(C)CCC=C2c1ccccc1COc3ccccc23
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H29FO4
Total Rings: 4
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
F: 1 atoms - Electronic Configuration: 2s22p5
O: 4 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
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: 0
Example 2:
Smiles: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): [C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](C4)C)C(=O)C)C
Blood-Brain Barrier Penetration:
|
Yes
|
[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](C4)C)C(=O)C)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H12N2O2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
O: 2 atoms - Electronic Configuration: 2s22p4
C: 18 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): Oc1ccc(cc1)/C=C([N+]#[C-])/C(=C/c2ccc(O)cc2)[N+]#[C-]
Blood-Brain Barrier Penetration:
|
No
|
Oc1ccc(cc1)/C=C([N+]#[C-])/C(=C/c2ccc(O)cc2)[N+]#[C-]
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H21NO3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Task 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=C1C2CNC(C2)=O)OC)OC3CCCC3
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(C(=CC=C1C2CNC(C2)=O)OC)OC3CCCC3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H19N3O5S
Total Rings: 3
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
O: 5 atoms - Electronic Configuration: 2s22p4
N: 3 atoms - Electronic Configuration: 2s22p3
S: 1 atoms - Electronic Configuration: 3s23p4
Task 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:
Example 1:
Smiles: CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): COC1=C(N3C(SC1)C(NC(=O)C(N)C2C=CCC=C2)C3=O)C(O)=O
Blood-Brain Barrier Penetration:
|
No
|
COC1=C(N3C(SC1)C(NC(=O)C(N)C2C=CCC=C2)C3=O)C(O)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C8H12ClN2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
Cl: 1 atoms - Electronic Configuration: 3s23p5
C: 8 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C[C@H](N)Cc1ccccc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): [Cl].C1=CC=CC=C1CCNN
Blood-Brain Barrier Penetration:
|
Yes
|
[Cl].C1=CC=CC=C1CCNN
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H20N2O
Total Rings: 3
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
O: 1 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(=O)N3CCCN(C)C
Blood-Brain Barrier Penetration: 1
Example 2:
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: 1
Target Molecule (Smiles): C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H17FN2S
Total Rings: 4
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
F: 1 atoms - Electronic Configuration: 2s22p5
S: 1 atoms - Electronic Configuration: 3s23p4
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C1=C4C(=C2C(=C1)SC=C2C)C3=C(CCN(C3)C)[NH]4
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C4C(=C2C(=C1F)SC=C2C)C3=C(CCN(C3)CC)[NH]4
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C4C(=C2C(=C1F)SC=C2C)C3=C(CCN(C3)CC)[NH]4
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H21ClN2O8
Total Rings: 4
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
O: 8 atoms - Electronic Configuration: 2s22p4
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: [Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O.[H+]
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): CN(C)C1C2C(O)C3C(=C)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=O)\C(=C(N)/O)C1=O)O
Blood-Brain Barrier Penetration:
|
No
|
CN(C)C1C2C(O)C3C(=C)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=O)\C(=C(N)/O)C1=O)O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C24H30N4O9S2
Total Rings: 5
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 24 atoms - Electronic Configuration: 2s22p2
S: 2 atoms - Electronic Configuration: 3s23p4
N: 4 atoms - Electronic Configuration: 2s22p3
O: 9 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O.CC4(C)[C@@H](N5[C@@H](CC5=O)[S]4(=O)=O)C(O)=O
Blood-Brain Barrier Penetration:
|
No
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O.CC4(C)[C@@H](N5[C@@H](CC5=O)[S]4(=O)=O)C(O)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H20N2O6S
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
O: 6 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
S: 1 atoms - Electronic Configuration: 3s23p4
Task 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:
Example 1:
Smiles: O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O
Blood-Brain Barrier Penetration:
|
No
|
COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H12N2O2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: NC1=NC(=O)C(O1)c2ccccc2
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC=CC=C1C2C(N=C(O2)NCC)=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC=CC=C1C2OC(=NC2=O)N(C)C
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC=CC=C1C2OC(=NC2=O)N(C)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C21H27NO4
Total Rings: 6
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
O: 4 atoms - Electronic Configuration: 2s22p4
C: 21 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: [C@H]12C5CC4=C3[C@]1([C@H](C(C[C@@H]2CC)=O)OC3=C(C=C4)OC)CCN5CC6CC6
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): OC1CCC2(O)C3Cc5ccc(O)c6OC1C2(CCN3CC4CCC4)c56
Blood-Brain Barrier Penetration:
|
Yes
|
OC1CCC2(O)C3Cc5ccc(O)c6OC1C2(CCN3CC4CCC4)c56
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H15N3O
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - Electronic Configuration: 2s22p3
O: 1 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H28F2O4
Total Rings: 4
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
F: 2 atoms - Electronic Configuration: 2s22p5
O: 4 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
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: 0
Example 2:
Smiles: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14
Blood-Brain Barrier Penetration: 0
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:
|
Yes
|
[C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H15ClN2O2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C[C@H](N)Cc1ccccc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H17NO3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: C1=C(C(=C(C=C1\C=C\C(N2CCCCCCC2)=O)OC)OC)OC
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C3C(=CC=C1\C=C\C(N2CCCCC2)=O)OCO3
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C3C(=CC=C1\C=C\C(N2CCCCC2)=O)OCO3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H29NO4
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
O: 4 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C(C1OC(C(C)C)(C(C)C)OC1)O
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C(C1(COC(C(Cl)(Cl)Cl)OC1)CO)O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C(C1(OC(COC(N)=O)CO1)C)CCCCCCCC
Blood-Brain Barrier Penetration:
|
Yes
|
C(C1(OC(COC(N)=O)CO1)C)CCCCCCCC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C12H12N2O3
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 12 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: OC(=O)C1=CC(=O)c2ccccc2N1
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC(=NC2=C1C(C(=CN2CC)C(O)=O)=O)CC3=CC=CC=C3
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12
Blood-Brain Barrier Penetration:
|
No
|
CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H25Cl2N3O
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
Cl: 2 atoms - Electronic Configuration: 3s23p5
O: 1 atoms - Electronic Configuration: 2s22p4
N: 3 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1
Blood-Brain Barrier Penetration:
|
Yes
|
c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C46H56N4O10
Total Rings: 9
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 46 atoms - Electronic Configuration: 2s22p2
O: 10 atoms - Electronic Configuration: 2s22p4
N: 4 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(N)=O)C1
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
Blood-Brain Barrier Penetration:
|
Yes
|
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H27ClN4O3
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 4 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): [C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N
Blood-Brain Barrier Penetration:
|
Yes
|
[C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C26H34F2O7
Total Rings: 5
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 26 atoms - Electronic Configuration: 2s22p2
O: 7 atoms - Electronic Configuration: 2s22p4
F: 2 atoms - Electronic Configuration: 2s22p5
Task 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:
Example 1:
Smiles: [C@]12(OC(O[C@@H]1CC3C2(CC(O)C4(F)C3CCC5=CC(=O)C=CC45C)C)C=C)C(=O)CO
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: [C@H]23C([C@@]1(OC(O[C@@H]1C2)(CC)CC)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5=CC(=O)C=CC45C)C
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): [C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC
Blood-Brain Barrier Penetration:
|
Yes
|
[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H17N3O6S2
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
O: 6 atoms - Electronic Configuration: 2s22p4
N: 3 atoms - Electronic Configuration: 2s22p3
S: 2 atoms - Electronic Configuration: 3s23p4
Task 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:
Example 1:
Smiles: N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(O)=O
Blood-Brain Barrier Penetration:
|
No
|
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(O)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H23ClN2O2
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: C1=CC(=CC2=C1C(C3=C(CC2)C=CC=N3)=C4CCN(C(OCC)=O)CC4)Cl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CSC2=C1C(C3=C(CC2)C=CC=C3)=C4CCN(CC4)C
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24
Blood-Brain Barrier Penetration:
|
No
|
CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H17N3O5
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - Electronic Configuration: 2s22p3
O: 5 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C(C1(C(NC(=O)NC1=O)=O)CCCC)COC(N)=O
Blood-Brain Barrier Penetration:
|
Yes
|
C(C1(C(NC(=O)NC1=O)=O)CCCC)COC(N)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: CH2Cl2
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 1 atoms - Electronic Configuration: 2s22p2
Cl: 2 atoms - Electronic Configuration: 3s23p5
Task 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(Cl)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C(Cl)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H27NO2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C2=C(C(C1CCCCC1)CCN(C)C)C=CC=C2
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C2=C(C1(OCCN(CC)CC)CCCCC1)C=CC(=C2)Cl
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC(=CC=C1C(C2(CCCCC2)O)CN(C)C)OC
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC(=CC=C1C(C2(CCCCC2)O)CN(C)C)OC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C6H10N2O3
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 6 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: C(C(N1C(CCC1)=O)C(N)=O)C
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C(N1C(CCC1)=O)C(N)=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C(N1CC(O)CC1=O)C(N)=O
Blood-Brain Barrier Penetration:
|
Yes
|
C(N1CC(O)CC1=O)C(N)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C2H5Cl
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 2 atoms - Electronic Configuration: 2s22p2
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C(C)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H21NO4
Total Rings: 4
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 4 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): CN1[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
Blood-Brain Barrier Penetration:
|
No
|
CN1[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C21H26BrNO3
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
Br: 1 atoms - Electronic Configuration: higher configuration
C: 21 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: [Br-].C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: C3=C(C(C1=CC=CC=C1)(C(OCCN2CCCCC2)=O)O)C=CC=C3
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): [Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3
Blood-Brain Barrier Penetration:
|
No
|
[Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H20N2O3
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
O: 3 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C[C@H](N)Cc1ccccc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C21H26Cl2O4
Total Rings: 4
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 21 atoms - Electronic Configuration: 2s22p2
Cl: 2 atoms - Electronic Configuration: 3s23p5
O: 4 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
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: 0
Example 2:
Smiles: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): [C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C
Blood-Brain Barrier Penetration:
|
Yes
|
[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H18NO5-
Total Rings: 3
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
O: 5 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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): COC1CCCC2C3C(C(C)O)C(=O)N3C(=C12)C([O-])=O
Blood-Brain Barrier Penetration:
|
No
|
COC1CCCC2C3C(C(C)O)C(=O)N3C(=C12)C([O-])=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C9H12N6
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 9 atoms - Electronic Configuration: 2s22p2
N: 6 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: c1(nccc(c1)c1nc([nH]n1)N)N(C)C
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): CN(C)c1cc(C2=NC(N)=NN2)ccn1
Blood-Brain Barrier Penetration:
|
No
|
CN(C)c1cc(C2=NC(N)=NN2)ccn1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H21NO3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3
Blood-Brain Barrier Penetration:
|
No
|
CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H20ClNO
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
Cl: 1 atoms - Electronic Configuration: 3s23p5
N: 1 atoms - Electronic Configuration: 2s22p3
O: 1 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=CCCN(C)C
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CN(C)CC#CC=C2c1ccccc1C=Cc3ccccc23
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC=C(Cl)C3=C1\C(C2=CC=CC=C2C=C3)=C/CC[N+]([O-])(C)C
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC=C(Cl)C3=C1\C(C2=CC=CC=C2C=C3)=C/CC[N+]([O-])(C)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H18N2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C1=CC(=CC=C1)CC(N(C)CC2=CC=CC=C2)C
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): C2=C(C(NC(CC1=CC=CC=C1)C)C#N)C=CC=C2
Blood-Brain Barrier Penetration:
|
Yes
|
C2=C(C(NC(CC1=CC=CC=C1)C)C#N)C=CC=C2
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H29NO2
Total Rings: 4
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: CC1C2Cc3ccc(O)cc3C1(C)CCN2CC4CC4
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=C(O)C=CC4=C1C3(C(C(N(CC2CC2)CC3)C4)(C)C)CC
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): [C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC
Blood-Brain Barrier Penetration:
|
Yes
|
[C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H13ClN2O4S
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
O: 4 atoms - Electronic Configuration: 2s22p4
S: 1 atoms - Electronic Configuration: 3s23p4
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: CNCCCC2(C)C(=O)N(c1ccccc1)c3ccccc23
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H26N2O4
Total Rings: 3
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
O: 4 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
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: 1
Example 2:
Smiles: C2=C(C1=C(C=CC=C1)[N]2N(CCN(C)C)C)C3=CC=CC=C3
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC=C(C(=C3)OC)OC)OC
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC=C(C(=C3)OC)OC)OC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H19ClN4
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
N: 4 atoms - Electronic Configuration: 2s22p3
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC=CC(=C1N3CCN(CCCOC2=CC=CC=N2)CC3)C
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C3=C(N2CCN(C\C=C\C1=CC=CC=C1)CC2)N=NC(=C3)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C3=C(N2CCN(C\C=C\C1=CC=CC=C1)CC2)N=NC(=C3)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H29NO
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
O: 1 atoms - Electronic Configuration: 2s22p4
C: 19 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3
Blood-Brain Barrier Penetration:
|
Yes
|
OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H17NO3
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 3 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C[C@H](N)Cc1ccccc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): COc1cc(CCN)cc(OC)c1OC
Blood-Brain Barrier Penetration:
|
Yes
|
COc1cc(CCN)cc(OC)c1OC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H22ClN5O4S2
Total Rings: 5
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 5 atoms - Electronic Configuration: 2s22p3
S: 2 atoms - Electronic Configuration: 3s23p4
O: 4 atoms - Electronic Configuration: 2s22p4
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC(=CN=C1N2C(C3=C(C2=O)N=CC=N3)OC(N4CCN(C)CC4)=O)Cl
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C(CC)=O)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C(CC)=O)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H16N4O2
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
N: 4 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: C3=C(N2C1=C([NH]N=C1N(C(=O)CC2=O)C)C)C=CC=C3
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC=CC=C1N2C(C(C(NC2=O)=O)(CC)CC)=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C3=C(N2C1=C([N](C)N=C1C)N(C(=O)CC2=O)C)C=CC=C3
Blood-Brain Barrier Penetration:
|
Yes
|
C3=C(N2C1=C([N](C)N=C1C)N(C(=O)CC2=O)C)C=CC=C3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C9H17NO3
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 9 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Task 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(NC(C(C)(C)C)=O)CCC(O)=O
Blood-Brain Barrier Penetration:
|
Yes
|
C(NC(C(C)(C)C)=O)CCC(O)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C66H75Cl2N9O24
Total Rings: 12
Aromatic Rings: 5
Atomic Composition and Electronic Structure:
C: 66 atoms - Electronic Configuration: 2s22p2
N: 9 atoms - Electronic Configuration: 2s22p3
O: 24 atoms - Electronic Configuration: 2s22p4
Cl: 2 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(O)=O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2
Blood-Brain Barrier Penetration:
|
No
|
CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H18N2O3S
Total Rings: 3
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
O: 3 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
S: 1 atoms - Electronic Configuration: 3s23p4
Task 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:
Example 1:
Smiles: O=C1Oc2ccccc2C=C1
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: CC1=CC(=O)Oc2cc(O)ccc12
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): C2=C(OCC1=NN=C(S1)C(C)C)C=CC3=C2OC(=O)C(=C3C)C
Blood-Brain Barrier Penetration:
|
Yes
|
C2=C(OCC1=NN=C(S1)C(C)C)C=CC3=C2OC(=O)C(=C3C)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H10BrClN4S
Total Rings: 4
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
Br: 1 atoms - Electronic Configuration: higher configuration
S: 1 atoms - Electronic Configuration: 3s23p4
N: 4 atoms - Electronic Configuration: 2s22p3
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: C1=C(SC2=C1C(=NCC3=NN=C([N]23)C)C4=CC=CC=C4Cl)CC
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(Br)SC2=C1C(=NCC3=NN=C([N]23)C)C4=C(C=CC=C4)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(Br)SC2=C1C(=NCC3=NN=C([N]23)C)C4=C(C=CC=C4)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C12H15N3O2S
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 12 atoms - Electronic Configuration: 2s22p2
S: 1 atoms - Electronic Configuration: 3s23p4
N: 3 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CC(C)NCC(O)COc1cccc2[nH]ccc12
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
Blood-Brain Barrier Penetration:
|
Yes
|
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C9H8N2O2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
N: 2 atoms - Electronic Configuration: 2s22p3
C: 9 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: C1=CC=CC=C1C2C(N=C(O2)NCC)=O
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC=CC=C1C2OC(=NC2=O)N(C)C
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): NC1=NC(=O)C(O1)c2ccccc2
Blood-Brain Barrier Penetration:
|
Yes
|
NC1=NC(=O)C(O1)c2ccccc2
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H21NO3
Total Rings: 5
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
O: 3 atoms - Electronic Configuration: 2s22p4
C: 19 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CN1CC[C@]23[C@H]4Oc5c(OC(C)=O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)c35
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45
Blood-Brain Barrier Penetration:
|
Yes
|
O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H25ClN2OS
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
O: 1 atoms - Electronic Configuration: 2s22p4
C: 22 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
S: 1 atoms - Electronic Configuration: 3s23p4
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: CN1CCN(CC/C=C/2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1
Blood-Brain Barrier Penetration:
|
Yes
|
OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C23H33FN2O2
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 23 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
F: 1 atoms - Electronic Configuration: 2s22p5
Task 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:
Example 1:
Smiles: NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C2=C(C(CCCN1CCC(OC(NC(C)C)=O)CC1)=O)C=CC(=C2)F
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C10H17NO2
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 10 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C(C(N1C(CCC1)=O)C(N)=O)C
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C(N1CC(O)CC1=O)C(N)=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CCC1(CC)C(=O)NCC(C)C1=O
Blood-Brain Barrier Penetration:
|
Yes
|
CCC1(CC)C(=O)NCC(C)C1=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H29N3S2
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
S: 2 atoms - Electronic Configuration: 3s23p4
N: 3 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1
Blood-Brain Barrier Penetration:
|
Yes
|
CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H21ClN2
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
Cl: 1 atoms - Electronic Configuration: 3s23p5
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCNC
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCN(C)C
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(Cl)C=CC3=C1C(C2=C(C=CC=C2)N3)CCCN(C)C
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(Cl)C=CC3=C1C(C2=C(C=CC=C2)N3)CCCN(C)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C7H8N4O2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 7 atoms - Electronic Configuration: 2s22p2
N: 4 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: CN1C(=O)N(C)c2nc[nH]c2C1=O
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: Cn1cnc2N(C)C(=O)N(C)C(=O)c12
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): Cn1cnc2NC(=O)N(C)C(=O)c12
Blood-Brain Barrier Penetration:
|
Yes
|
Cn1cnc2NC(=O)N(C)C(=O)c12
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C5H14NO+
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 5 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 1 atoms - Electronic Configuration: 2s22p4
Task 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[N+](C)(C)CCO
Blood-Brain Barrier Penetration:
|
Yes
|
C[N+](C)(C)CCO
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H23NO
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 1 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC=CC2=C1C3N(CC2)CCNC3
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H23N3
Total Rings: 3
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
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: 1
Example 2:
Smiles: C1=C(C(=N[N]1CCCN(C)C)C2=CC=CC=C2)C3=CC=CC=C3
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C2=C(C1=C(C=CC=C1)[N]2N(CCN(C)C)C)C3=CC=CC=C3
Blood-Brain Barrier Penetration:
|
Yes
|
C2=C(C1=C(C=CC=C1)[N]2N(CCN(C)C)C)C3=CC=CC=C3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H23FN2O3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
F: 1 atoms - Electronic Configuration: 2s22p5
Task 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:
Example 1:
Smiles: C2=C(C(CCCN1CCC(OC(NC(C)C)=O)CC1)=O)C=CC(=C2)F
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC(=CC=C1C(CCCN2CCC(C)CC2)=O)F
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H21ClN2O2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C[C@H](N)Cc1ccccc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H21ClN2
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C3=C(C(N1CCN(C)CC1)C2=CC=CC=C2)C=CC(=C3)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C3=C(C(N1CCN(C)CC1)C2=CC=CC=C2)C=CC(=C3)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H20N2O2
Total Rings: 4
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)N=CC=C3
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=C(C(=CC(=C1Cl)N)OC)C(NC3CCN(CC2=CC=CC=C2)CC3)=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)OC4=C3C=CC=C4
Blood-Brain Barrier Penetration:
|
Yes
|
C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)OC4=C3C=CC=C4
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C23H23N3O5
Total Rings: 5
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 23 atoms - Electronic Configuration: 2s22p2
O: 5 atoms - Electronic Configuration: 2s22p4
N: 3 atoms - Electronic Configuration: 2s22p3
Task 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@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O
Blood-Brain Barrier Penetration:
|
Yes
|
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C33H40N2O12
Total Rings: 5
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 33 atoms - Electronic Configuration: 2s22p2
O: 12 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Blood-Brain Barrier Penetration:
|
No
|
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H14Cl2N2O2
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
Cl: 2 atoms - Electronic Configuration: 3s23p5
O: 2 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2CCO)CCO3)C4=CC=CC=C4F
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=C(Br)C=CC3=C1C2(N(CCO2)CC(=O)N3)C4=C(C=CC=C4)F
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(Cl)C=CC3=C1C2(OCCN2CC(=O)N3)C4=C(Cl)C=CC=C4
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(Cl)C=CC3=C1C2(OCCN2CC(=O)N3)C4=C(Cl)C=CC=C4
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C35H42FNO8
Total Rings: 6
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 35 atoms - Electronic Configuration: 2s22p2
O: 8 atoms - Electronic Configuration: 2s22p4
F: 1 atoms - Electronic Configuration: 2s22p5
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: [C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C6=CC7=C(O6)C=CC=C7)=O)=O
Blood-Brain Barrier Penetration: 1
Example 2:
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: 1
Target Molecule (Smiles): [C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C(CNC(C6=CC=CC=C6)=O)C)=O)=O
Blood-Brain Barrier Penetration:
|
Yes
|
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C(CNC(C6=CC=CC=C6)=O)C)=O)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C13H21N3O3
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 13 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C[C@H](N)Cc1ccccc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1
Blood-Brain Barrier Penetration:
|
No
|
CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C23H33FN2O2
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 23 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
F: 1 atoms - Electronic Configuration: 2s22p5
Task 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:
Example 1:
Smiles: NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C2=C(C(CCCN1CCC(OC(NC(C)C)=O)CC1)=O)C=CC(=C2)F
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C10H11ClF3N3
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
F: 3 atoms - Electronic Configuration: 2s22p5
C: 10 atoms - Electronic Configuration: 2s22p2
Cl: 1 atoms - Electronic Configuration: 3s23p5
N: 3 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CSC1=C(N=C(N=C1N2CCN(C)CC2)NC(C)C)Cl
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1
Blood-Brain Barrier Penetration:
|
Yes
|
FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H27NO3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
O: 3 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(OC)C(=CC3=C1C2N(CC(CC(C)C)C(C2)=O)CC3)OC
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(OC)C(=CC3=C1C2N(CC(CC(C)C)C(C2)=O)CC3)OC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C7H14BrNO
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 7 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 1 atoms - Electronic Configuration: 2s22p4
Br: 1 atoms - Electronic Configuration: higher configuration
Task 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(C)C)(C(N)=O)Br)C
Blood-Brain Barrier Penetration:
|
Yes
|
C(C(C(C)C)(C(N)=O)Br)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H21ClN2O2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C[C@H](N)Cc1ccccc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H31N3O6S
Total Rings: 3
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
O: 6 atoms - Electronic Configuration: 2s22p4
N: 3 atoms - Electronic Configuration: 2s22p3
S: 1 atoms - Electronic Configuration: 3s23p4
Task 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:
Example 1:
Smiles: CC(C)(C)C(=O)OCOC(=O)C1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(O)=O
Blood-Brain Barrier Penetration: 0
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:
|
No
|
CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H25NO
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
O: 1 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: [C@@H]1(C2=C(CC1)C=CC=C2)NCC#C
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C3C2=C(C=C1O)C=CC=C2CC(C3)N(CCC)CCC
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C3C2=C(C=C1O)C=CC=C2CC(C3)N(CCC)CCC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C24H28FN3O
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 24 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - Electronic Configuration: 2s22p3
O: 1 atoms - Electronic Configuration: 2s22p4
F: 1 atoms - Electronic Configuration: 2s22p5
Task 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:
Example 1:
Smiles: C4=C(N1C3(C(NC1)=O)CCN(CCCOC2=CC=C(C=C2)F)CC3)C=CC=C4
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4
Blood-Brain Barrier Penetration: 1
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:
|
Yes
|
C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CC\C=C(C3=CC=C(F)C=C3)\C)CC4
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H16ClNO
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
Cl: 1 atoms - Electronic Configuration: 3s23p5
C: 17 atoms - Electronic Configuration: 2s22p2
O: 1 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: Clc1cc2c(Oc3ccccc3C3CNCC32)cc1
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1
Blood-Brain Barrier Penetration:
|
Yes
|
Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H17ClFN3O4
Total Rings: 4
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - Electronic Configuration: 2s22p3
F: 1 atoms - Electronic Configuration: 2s22p5
Cl: 1 atoms - Electronic Configuration: 3s23p5
O: 4 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: OCc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(O)=O
Blood-Brain Barrier Penetration:
|
Yes
|
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(O)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C2H2ClF3
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 2 atoms - Electronic Configuration: 2s22p2
Cl: 1 atoms - Electronic Configuration: 3s23p5
F: 3 atoms - Electronic Configuration: 2s22p5
Task 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(CCl)(F)(F)F
Blood-Brain Barrier Penetration:
|
Yes
|
C(CCl)(F)(F)F
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H20O2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: Oc1ccc(cc1)/C=C([N+]#[C-])/C(=C/c2ccc(O)cc2)[N+]#[C-]
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2
Blood-Brain Barrier Penetration:
|
No
|
CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H16N2O3
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 3 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C(C(C)C1(CC=C)C(=O)NC(NC1=O)=O)C
Blood-Brain Barrier Penetration:
|
Yes
|
C(C(C)C1(CC=C)C(=O)NC(NC1=O)=O)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C10H13N5O4
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 10 atoms - Electronic Configuration: 2s22p2
N: 5 atoms - Electronic Configuration: 2s22p3
O: 4 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O
Blood-Brain Barrier Penetration: 0
Target Molecule (Smiles): CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
Blood-Brain Barrier Penetration:
|
No
|
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H24ClNO2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
H: 1 atoms - Electronic Configuration: 1s1
C: 17 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: [Cl-].N[C@@H]1C[C@H]1c2ccccc2.[H+]
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: [C@]1([C@H](C1)CN)(C(=O)N(CC)CC)C2=CC=CC=C2.[H+].[Cl-]
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): [H+].C2=C(C1(C(N(C)C)C=CCC1)C(OCC)=O)C=CC=C2.[Cl-]
Blood-Brain Barrier Penetration:
|
Yes
|
[H+].C2=C(C1(C(N(C)C)C=CCC1)C(OCC)=O)C=CC=C2.[Cl-]
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H15ClN2O2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
N: 2 atoms - Electronic Configuration: 2s22p3
Cl: 1 atoms - Electronic Configuration: 3s23p5
Task 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:
Example 1:
Smiles: C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C[C@H](N)Cc1ccccc1
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl
Blood-Brain Barrier Penetration:
|
Yes
|
C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H19NO2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
N: 1 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: C1(=CC=CC=C1)OC2=CC=CC=C2C(=O)[O-]
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C2=C(C(OC1=CC=C(C=C1)C(F)(F)F)CCNC)C=CC=C2
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C2=C(OC(OC1=CC=CC=C1)CN(C)C)C=CC=C2
Blood-Brain Barrier Penetration:
|
Yes
|
C2=C(OC(OC1=CC=CC=C1)CN(C)C)C=CC=C2
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H24N4O3
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 4 atoms - Electronic Configuration: 2s22p3
O: 3 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: CN1C(=O)N(C)c2nc[nH]c2C1=O
Blood-Brain Barrier Penetration: 0
Example 2:
Smiles: Cn1cnc2N(C)C(=O)N(C)C(=O)c12
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O
Blood-Brain Barrier Penetration:
|
Yes
|
C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H12N2O2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
N: 2 atoms - Electronic Configuration: 2s22p3
C: 11 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: CC(C)NCC(O)COc1cccc2[nH]ccc12
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CN(C)CCc1c[nH]c2ccc(O)cc12
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O
Blood-Brain Barrier Penetration:
|
Yes
|
N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H17BrN2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - Electronic Configuration: 2s22p3
Br: 1 atoms - Electronic Configuration: higher configuration
Task 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:
Example 1:
Smiles: C1=CC(=CC=C1\C(C2=CC=CN=C2)=C\CNC)Br
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: C2=C(\C(C1=CC=CN=C1)=C\CN(C)C)C=CC(=C2)Br
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): CN(C)C/C=C(/c1ccc(Br)cc1)c2cccnc2
Blood-Brain Barrier Penetration:
|
Yes
|
CN(C)C/C=C(/c1ccc(Br)cc1)c2cccnc2
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H23N5O2
Total Rings: 4
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
O: 2 atoms - Electronic Configuration: 2s22p4
C: 17 atoms - Electronic Configuration: 2s22p2
N: 5 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: [H+].C1=CC=NC(=N1)N2CCN(CC2)CCCCN3C(=O)CC(CC3=O)(C)C.[Cl-]
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: [C@H]13[C@H]([C@H]2C[C@@H]1CC2)C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(O)(C(=O)O)CC(=O)O)C(=O)O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): O=C1CCC(=O)N1CC1CCC2CN(CCN2C1)c1ncccn1
Blood-Brain Barrier Penetration:
|
Yes
|
O=C1CCC(=O)N1CC1CCC2CN(CCN2C1)c1ncccn1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C3H7NO2
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
N: 1 atoms - Electronic Configuration: 2s22p3
C: 3 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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(=O)OCC
Blood-Brain Barrier Penetration:
|
Yes
|
NC(=O)OCC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H23N3
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - Electronic Configuration: 2s22p3
Task 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:
Example 1:
Smiles: CC(CN(C)C)CN1c2ccccc2CCc3ccccc13
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: N1(c2c(CCc3c1cccc3)cccc2)CCCN
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)CC3)CCCN(C)C
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)CC3)CCCN(C)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H15N3O
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - Electronic Configuration: 2s22p3
O: 1 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
Blood-Brain Barrier Penetration: 1
Example 2:
Smiles: CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3
Blood-Brain Barrier Penetration:
|
Yes
|
C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H25NO2
Total Rings: 5
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - Electronic Configuration: 2s22p3
O: 2 atoms - Electronic Configuration: 2s22p4
Task 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:
Example 1:
Smiles: [C@H]5(CN3CCC(C2=CC1=C(OCO1)C=C2)(CC3)O)CN(C4=CC=C(OC)C=C4)C(O5)=O
Blood-Brain Barrier Penetration: 1
Target Molecule (Smiles): C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5
Blood-Brain Barrier Penetration:
|
Yes
|
C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5
|
scaffold
| 2
|
smiles
|
End of preview. Expand
in Data Studio
YAML Metadata
Warning:
empty or missing yaml metadata in repo card
(https://huggingface.co/docs/hub/datasets-cards)
BBBP Dataset
This dataset contains BBBP (Blood-Brain Barrier Penetration) molecule images generated from SMILES strings.
Dataset Structure
- Question: The question associated with the molecule
- Answer: The answer associated with the molecule
- TargetMolecule: SMILES representation of the molecule
- SampleMethod: Method used for sampling
- SampleNum: Sample number
- SampleRep: Sample representation
- file_name: The file path to the molecule image
Usage
from datasets import load_dataset
dataset = load_dataset("ChemVision/BBBP-V-SMILES-2")
- Downloads last month
- 844