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You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)CC(Cc2cc(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)CC(Cc2cc(OC3CCC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Brc1cc(ccc1O)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C2CC2)[C@H]1O
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Brc1cc(ccc1O)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C2CC2)[C@H]1O
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCO
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCO
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccc(F)cc1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)CC
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)CC
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncccc2)ccc1F)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncccc2)ccc1F)N
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cc(OC)cnc1)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ccc(OC)cc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccncc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): n1cc(ccc1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
n1cc(ccc1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O=C1N(C)C(=N[C@@]1(C12CC3CC(C1)CC(C2)C3)c1ccccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ccc(cc1-c1cccnc1F)[C@@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC(F)(F)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)(F)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=1C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](C)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C1=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]1C)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C1=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]1C)Cc1ccccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ccc(cc1OCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ccc(cc1OCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COC\C=C/CCN(C)C2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1ccccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: o1ccc(C)c1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: o1cccc1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)c2n(ccc2)C)ccc1)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)c2n(ccc2)C)ccc1)N
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O=C(NC1CC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC#N)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C(NC1CCC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C(NC1CCC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NO)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Ic1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Ic1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NCC1CCCCC1)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2nc(n(c2cc1)CCCC(=O)N(CC1CCCCC1)C)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2nc(n(c2cc1)C(CC(=O)N(CC1CCCCC1)C)CC)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2nc(n(c2cc1)C(CC(=O)N(CC1CCCCC1)C)CC)N
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]C[C@H](OCCC)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ccc(cc1-c1cccnc1F)[C@@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccccc1)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccc(F)cc1)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1cc(F)ccc1)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1cc(F)ccc1)N
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CCCOC(=O)C)C=1C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CC(=O)N(C(C)C)C)C=1C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(C(=O)C=1[C@@H](C)C(=CN(CC(OC(C)C)=O)C=1C)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C(=O)C=1[C@@H](C)C(=CN(CC(OC(C)C)=O)C=1C)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)Cc1ccccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]Cc2cc(ccc2)C(C)C)ccc3)c1)CCC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)C)COC
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O1CCCCNc2cc(N3C=COC3)cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O1CCCCNc2cc(N3C=COC3)cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O1c2c(cc(cc2)-c2cc(ccc2)C#N)[C@]2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Clc1cc(cc(Cl)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(F)(F)F)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccc(F)cc1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccc(F)cc1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(=O)N(CC1CCCCC1)C)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2nc(n(c2cc1)CCCC(=O)N(CC1CCCCC1)C)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NCC1CCCCC1)CC)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NCC1CCCCC1)CC)N
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cccnc2)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccncc2)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccccc2)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccccc2)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C[NH+](C)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C[NH+](C)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: s1ccnc1-c1cc(ccc1)C[C@H](NC(=O)[C@H](OC)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: s1ccnc1-c1cc(cc(F)c1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): s1ccnc1-c1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c(F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1ccnc1-c1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c(F)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O=C(NCc1cccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: s1cncc1CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C(NCc1nccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C(NCc1nccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NO)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(N(O)C(=O)C)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(N(O)C(=O)C)CC1)c1cc(ccc1)C(C)(C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O=C1N(C)C(=NC12CC(Cc1c2cc(cc1)-c1cc(ccc1)C#N)(C)C)N
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1cc(cc(F)c1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1cc(cc(F)c1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(C(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1)C1CCN(CC1)C(=O)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1)C1CCN(CC1)C(=O)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O=C(NCc1ccccc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O=C(NCc1nccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C(NCc1cccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C(NCc1cccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(OC)COC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(OC)COC)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(F)(F)F)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O1c2c(cc(cc2)-c2cc(cnc2)C#CC)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Clc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC(F)(F)c1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)(F)c1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(OC[C@]([NH3+])(Cc1ccccc1)CO)=O)C(=O)N[C@H](C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC([NH2+]C)(Cc1ccccc1)CO)=O)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC(O)(Cc1ccccc1)C[NH3+])=O)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC(O)(Cc1ccccc1)C[NH3+])=O)C(=O)NC(C)c1ccc(F)cc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\O)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\O)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(ccc1)CC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Brc1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCC(C)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCC(C)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)CC(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: s1ccnc1-c1cc(ccc1)C[C@H](NC(=O)[C@H](OC)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: s1ccnc1-c1cc(ccc1)CC(NC(=O)C(O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): s1ccnc1-c1cc(cc(F)c1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1ccnc1-c1cc(cc(F)c1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O1c2c(cc(cc2)-c2cc(ccc2)C#N)[C@]2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(OC)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(OC)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCCC
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCF
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCF
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(cnc1)C#CC)c1cc(ncc1)C(F)F
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(cnc1)C#N)c1cc(ncc1)C(F)(F)F
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(F)cnc1)c1ccncc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(F)cnc1)c1ccncc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1sc(cc1C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1sc(cc1C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)C)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)[C@]([NH3+])(Cc1ccccc1)C)C(=O)N[C@H](C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Target Molecule (Smiles): OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[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.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)(O)C[NH2+]C1CCOCC1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)c2c1cccc2)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1ccc(nc1)C(=O)Nc1cc(C2(Oc3c(cccc3)C(=N2)N)C)c(F)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)c3c(C2)cccc3)C)c(F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)c3c(C2)cccc3)C)c(F)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)CC(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)C(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ncnc(c1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ncnc(c1)C(C)(C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCC(F)(F)F)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CCC)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)F)Cc1ccccc1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)F)Cc1ccccc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N(c1ccccc1)c1nccc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S(=O)(=O)(N(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ncccc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ncccc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1cc(F)ccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1cc(F)ccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2nc(n(c2cc1)CCCC(=O)N(Cc1cc(F)ccc1)C)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2nc(n(c2cc1)CCCC(=O)N(Cc1cc(F)ccc1)C)N
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)c(O)cc2)C)CN1C)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1ccccc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1ccccc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ccc(cc1-c1cccnc1F)[C@@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1ccc(OC)nc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1ccc(OC)nc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O=C(N(C)C1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C(NC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C(NC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S(=O)(=O)(N(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S(=O)(=O)(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S(=O)(=O)(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC#N)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc(CCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)CC(Cc2cc(CCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O=C(N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)[C@@H]1C[NH2+]C[C@]12CCCc1c2cccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC12CCCc1c2cccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)cc2)ccc1F)N
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)cc2)ccc1F)N
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3)CC2)c(OC(C)C)c(OC)c1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)c(O)cc2)C)CN1C)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3C)CC2)c(OC(C)C)c(OC)c1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3C)CC2)c(OC(C)C)c(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.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCc2c1cc(OC)cc2
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)c2cccnc2)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ncc(cc1)C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ncccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ncccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O(C(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1)C1CCN(CC1)C(=O)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2ncccc2)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2cccnc2)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1ccccc1-c1scc(-c2ccc(OCCC)cc2)c1CC(=O)NC(=[NH2+])N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O=C(NC(=[NH2+])N)Cn1c(ccc1-c1ccccc1)-c1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S(=O)(=O)(Nc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(Nc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]Cc2c(C1)cccc2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OC
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OCCC
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OCCC
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cc(OC)cnc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cc(OC)cnc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Brc1cc(ccc1O)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C2CC2)[C@H]1O
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc3c(COC3(C)C)cc2)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc3c(COC3(C)C)cc2)C1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc(ccc1OCCCC)CSC(=[NH2+])N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])CC(C)C)CC(=O)[O-])CC(C)C)CC(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Oc1ccc(cc1)CC[NH3+]
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Oc1ccc(cc1)CC[NH3+]
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccc(F)cc1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: O=C1N(C)C(=NC(C1)(C)C1CC1c1ccccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O=C1N(C)C(=NC(C1)(C)[C@H]1C[C@@H]1c1ccccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C1N(C)C(N[C@](C1)(C)[C@@H]1C[C@H]1c1ccccc1)=N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C1N(C)C(N[C@](C1)(C)[C@@H]1C[C@H]1c1ccccc1)=N
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cc(OC)cnc1)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ccc(cc1-c1cccnc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1cc(C)c(OC)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ccc(cc1-c1cccnc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1cc(C)c(OC)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)cccc4)c2cc1)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)cccc4)c2cc1)(C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: [NH+]=1C(C=2N(CCCN=2)C=1N)(c1ccccc1)c1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): FC(F)(F)c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
FC(F)(F)c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C#N)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(cc2)C#N)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(cc2)C#N)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](OCc2ccccc2)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CN(Cc2ccccc2)C1=O
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CN(Cc2ccccc2)C1=O
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc(ccc1OCCCC)CSC(=[NH2+])N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])CC(C)C)CC(=O)[O-])CC(C)C)CC(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Oc1ccc(cc1)CC([NH3+])C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Oc1ccc(cc1)CC([NH3+])C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NO)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](CCC)C(C(=O)NOCc2ccccc2)=C1C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O(C(C)C)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)CC
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)CC
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ncccc1-c1cc(ccc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1ncccc1-c1cc(ccc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1nc(OC)ccc1)-c1cc(ccc1)C#N
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1OC)-c1cc(ccc1)C#N
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1C#N)-c1cc(ccc1)C#N
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1C#N)-c1cc(ccc1)C#N
|
scaffold
| 2 |
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Example 1:
Smiles: Clc1cc2nc(n(c2cc1)CCCC(=O)NCCC1CC[NH2+]C1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CC1)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC1CC[NH2+]C1)CC)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC1CC[NH2+]C1)CC)N
|
scaffold
| 2 |
smiles
|
End of preview. Expand
in Data Studio
BACE-V-SMILES Dataset
Dataset Description
This dataset contains molecular data with visual representations for BACE (Beta-secretase 1) related compounds.
Features
- Question: Question related to the molecule
- Answer: Corresponding answer
- TargetMolecule: SMILES representation of the target molecule
- SampleMethod: Method used for sampling
- SampleNum: Sample number
- SampleRep: Sample repetition
- image: Generated molecular structure image from SMILES
Dataset Statistics
- Total samples: 303
- Image format: PIL Image (RGB)
- Image size: 300x300 pixels
Usage
from datasets import load_dataset
dataset = load_dataset("molvision/BACE-V-SMILES-2")
Data Fields
Question(string): Question textAnswer(string): Answer textTargetMolecule(string): SMILES representationSampleMethod(string): Sampling methodSampleNum(int): Sample numberSampleRep(string): Sample repetitionimage(PIL.Image): Molecular structure visualization
Citation
Please cite this dataset if you use it in your research.
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