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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: Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCC
BACE-1 Inhibit:
|
Yes
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
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(/F)=C\C1CC1
BACE-1 Inhibit: Yes
Example 2:
Smiles: FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\C1CC1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C/C1CC1
BACE-1 Inhibit:
|
No
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C/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: Fc1ccc(cc1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: Yes
Example 2:
Smiles: Fc1cc(ccc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Fc1ccc(cc1C(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
Yes
|
Fc1ccc(cc1C(F)(F)F)CC(NC(=O)C)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: FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(C)c(NCC)c1)Cc1ccccc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(OC)c(NCC)c1)Cc1ccccc1
BACE-1 Inhibit:
|
No
|
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(OC)c(NCC)c1)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: S1(=O)C[C@@H](Cc2cc(OC(C(F)(F)F)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: Yes
Example 2:
Smiles: S1(=O)C[C@@H](Cc2cc(O[C@H](COC)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: Yes
Target Molecule (Smiles): S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1
BACE-1 Inhibit:
|
Yes
|
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(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: 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: Yes
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: Yes
Target Molecule (Smiles): S(=O)(=O)(N(c1cc(ncc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
BACE-1 Inhibit:
|
No
|
S(=O)(=O)(N(c1cc(ncc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)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(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCC(F)(F)F)Cc1ccccc1)C
BACE-1 Inhibit: Yes
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: Yes
Target Molecule (Smiles): S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CC)Cc1ccccc1)C
BACE-1 Inhibit:
|
Yes
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CC)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=C1N(C)C(=NC(C1)(C)[C@H]1C[C@@H]1c1ccccc1)N
BACE-1 Inhibit: No
Example 2:
Smiles: O(C)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: No
Target Molecule (Smiles): O=C1N(C)C(=NC(C1)(C)C1CC1c1ccccc1)N
BACE-1 Inhibit:
|
No
|
O=C1N(C)C(=NC(C1)(C)C1CC1c1ccccc1)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(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: Yes
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: Yes
Target Molecule (Smiles): Fc1ccc(OC)cc1-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit:
|
Yes
|
Fc1ccc(OC)cc1-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: Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C
BACE-1 Inhibit: No
Example 2:
Smiles: Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C
BACE-1 Inhibit: No
Target Molecule (Smiles): Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)cccc4)c2cc1)(C)C
BACE-1 Inhibit:
|
No
|
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: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)C)C(O)C1[NH2+]CC(O)C1
BACE-1 Inhibit: Yes
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit:
|
Yes
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)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: [nH]1c2cc(ccc2cc1)CCc1nc(N)ccc1
BACE-1 Inhibit: No
Example 2:
Smiles: Brc1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: No
Target Molecule (Smiles): O=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)N
BACE-1 Inhibit:
|
No
|
O=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)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(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: Yes
Example 2:
Smiles: S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1OC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F
BACE-1 Inhibit: Yes
Target Molecule (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:
|
Yes
|
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
|
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: Yes
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: Yes
Target Molecule (Smiles): S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)CNc1ccc(OC)cc1
BACE-1 Inhibit:
|
Yes
|
S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)CNc1ccc(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: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: Yes
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OCCOC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: Yes
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)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit:
|
Yes
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(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: 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: Yes
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: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
Yes
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](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(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N
BACE-1 Inhibit: Yes
Example 2:
Smiles: O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)CC)N
BACE-1 Inhibit: Yes
Target Molecule (Smiles): O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)CC)c1cc(ccc1)-c1cncnc1)N
BACE-1 Inhibit:
|
No
|
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)CC)c1cc(ccc1)-c1cncnc1)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: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: Yes
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: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
No
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)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: Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC
BACE-1 Inhibit:
|
Yes
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC
|
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: s1c2c(nc1C)C(=[NH+][C@@]2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N
BACE-1 Inhibit: No
Example 2:
Smiles: Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): s1c2c(nc1C)C(=NC2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N
BACE-1 Inhibit:
|
No
|
s1c2c(nc1C)C(=NC2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)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(cc(F)c1)-c1cc(ccc1)C12N=C(OC1CCCC2)N
BACE-1 Inhibit: No
Example 2:
Smiles: O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(ccc1)C#N
BACE-1 Inhibit: No
Target Molecule (Smiles): Brc1cc(ccc1)C12N=C(OC1CCCC2)N
BACE-1 Inhibit:
|
No
|
Brc1cc(ccc1)C12N=C(OC1CCCC2)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: Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc(ccn3)C)c2cc1)(C)C
BACE-1 Inhibit: No
Example 2:
Smiles: Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc4occc4cn3)c2cc1)(C)C
BACE-1 Inhibit: No
Target Molecule (Smiles): Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ncccn3)c2cc1)(C)C
BACE-1 Inhibit:
|
No
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ncccn3)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: Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COCC2)C)c(F)cc1
BACE-1 Inhibit:
|
Yes
|
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COCC2)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: s1cc(cc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
BACE-1 Inhibit: Yes
Example 2:
Smiles: s1cccc1-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
BACE-1 Inhibit: No
Target Molecule (Smiles): s1cc(nc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
BACE-1 Inhibit:
|
No
|
s1cc(nc1)-c1cc(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: S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
BACE-1 Inhibit: No
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: Yes
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:
|
No
|
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: 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: Yes
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: Yes
Target Molecule (Smiles): Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C
BACE-1 Inhibit:
|
Yes
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
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)-c1cc(ccc1)CC[C@]1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: No
Example 2:
Smiles: O(C)c1cc(ccc1)-c1cc(ccc1)[C@]1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: No
Target Molecule (Smiles): O=C1N(C)C(=NC(C1)(CCc1cc(ccc1)-c1ccccc1)C)N
BACE-1 Inhibit:
|
No
|
O=C1N(C)C(=NC(C1)(CCc1cc(ccc1)-c1ccccc1)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)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: Yes
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: Yes
Target Molecule (Smiles): Brc1cc(ccc1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
BACE-1 Inhibit:
|
No
|
Brc1cc(ccc1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can 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(CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: No
Example 2:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C(F)F)(C)C
BACE-1 Inhibit: No
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(c[n+]([O-])c1)CC(C)(C)C
BACE-1 Inhibit:
|
No
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(c[n+]([O-])c1)CC(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)(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: Yes
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: Yes
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1ccccc1)C
BACE-1 Inhibit:
|
No
|
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]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: Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: Yes
Example 2:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: No
Target Molecule (Smiles): Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit:
|
No
|
Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)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: Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: No
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: No
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC[NH2+]C1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
No
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC[NH2+]C1)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: Yes
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1
BACE-1 Inhibit:
|
No
|
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can 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)c1cc(cc(Oc2ccc(OC)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(F)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
Yes
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2)c1)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(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: Yes
Example 2:
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: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
Yes
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)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(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
BACE-1 Inhibit: Yes
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: Yes
Target Molecule (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:
|
Yes
|
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
|
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)c1cc(ccc1)C1CCOCOC1
BACE-1 Inhibit: No
Example 2:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)[C@H]1CCOC1
BACE-1 Inhibit: No
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOC1
BACE-1 Inhibit:
|
Yes
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOC1
|
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: Yes
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: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2OC
BACE-1 Inhibit:
|
No
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2OC
|
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: Yes
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: Yes
Target Molecule (Smiles): O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
BACE-1 Inhibit:
|
No
|
O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)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(NC(=O)C)(C(CC)C)C1=O)C)C(O)C1[NH2+]CC(O)C1
BACE-1 Inhibit: Yes
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit:
|
Yes
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)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: FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cc(OC)cnc1)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1
BACE-1 Inhibit:
|
Yes
|
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)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: 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: Yes
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: Yes
Target Molecule (Smiles): s1cc(nc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C
BACE-1 Inhibit:
|
Yes
|
s1cc(nc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)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: Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC#N)cc1
BACE-1 Inhibit: No
Example 2:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
BACE-1 Inhibit: No
Target Molecule (Smiles): Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
BACE-1 Inhibit:
|
No
|
Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)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: Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Fc1ccc(cc1OCC\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit:
|
Yes
|
Fc1ccc(cc1OCC\C=C(\F)/F)[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: FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#CC)nc2)ccc1F)N
BACE-1 Inhibit: Yes
Example 2:
Smiles: FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#C)nc2)ccc1F)N
BACE-1 Inhibit: Yes
Target Molecule (Smiles): FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2)ccc1F)N
BACE-1 Inhibit:
|
Yes
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2)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: O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
BACE-1 Inhibit: No
Example 2:
Smiles: o1ccc(C)c1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
BACE-1 Inhibit:
|
No
|
O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can 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(OC)COC(C)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: No
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCC=C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: No
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit:
|
No
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC)COc1cc(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: 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: Yes
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: Yes
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)C
BACE-1 Inhibit:
|
No
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)C
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
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(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
BACE-1 Inhibit: Yes
Example 2:
Smiles: S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C(C)C)c1ccccc1)C
BACE-1 Inhibit: Yes
Target Molecule (Smiles): S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
BACE-1 Inhibit:
|
Yes
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)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: Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)C#N
BACE-1 Inhibit: Yes
Example 2:
Smiles: Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cc(cc2)C#N)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)CN(S(=O)(=O)C)C
BACE-1 Inhibit:
|
No
|
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)CN(S(=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: FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: [NH+]=1C(C=2N(CCCN=2)C=1N)(c1ccccc1)c1ccccc1
BACE-1 Inhibit: No
Target Molecule (Smiles): FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)CCC
BACE-1 Inhibit:
|
No
|
FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)CCC
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
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: Fc1ncc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit: No
Example 2:
Smiles: Clc1cnccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit: No
Target Molecule (Smiles): Fc1ncccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit:
|
No
|
Fc1ncccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)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(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
BACE-1 Inhibit: Yes
Example 2:
Smiles: S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
Yes
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCc1ccccc1)/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(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1CCC)CC(OC(C)C)=O)C(C)(C)C
BACE-1 Inhibit: No
Example 2:
Smiles: O(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1C)CC(OC(C)C)=O)C(C)(C)C
BACE-1 Inhibit: No
Target Molecule (Smiles): O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C
BACE-1 Inhibit:
|
No
|
O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C
|
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@H]1C[C@H]1c1ccc(cc1)-c1cc(ccc1)C)N
BACE-1 Inhibit: No
Example 2:
Smiles: S(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: No
Target Molecule (Smiles): O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC#N)N
BACE-1 Inhibit:
|
No
|
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC#N)N
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can 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)N[C@@H](COC\C=C\C[C@H](NC2=O)c1ccccc1)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)C
BACE-1 Inhibit: No
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@H](C\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)c1ccccc1)C
BACE-1 Inhibit: Yes
Target Molecule (Smiles): O1CC(NC(=O)c2cc(cc(c2)C(=O)N[C@@H](C\C=C\C1)c1ccccc1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
BACE-1 Inhibit:
|
No
|
O1CC(NC(=O)c2cc(cc(c2)C(=O)N[C@@H](C\C=C\C1)c1ccccc1)C)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: O1c2c(cc(N3CCCCC3)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: No
Example 2:
Smiles: Brc1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: No
Target Molecule (Smiles): O1c2c(cc(cc2)C2CCCCC2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit:
|
No
|
O1c2c(cc(cc2)C2CCCCC2)C2(N=C(N)N(C)C2=O)CC1(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: Clc1ccccc1-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccc(Oc2ccc(cc2)C(=O)C)cc1
BACE-1 Inhibit: No
Example 2:
Smiles: Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccccc1
BACE-1 Inhibit: No
Target Molecule (Smiles): O=C(NC(=[NH2+])N)Cn1c(ccc1-c1ccccc1)-c1ccccc1
BACE-1 Inhibit:
|
No
|
O=C(NC(=[NH2+])N)Cn1c(ccc1-c1ccccc1)-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(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit:
|
Yes
|
O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
|
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(cc1C1([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C
BACE-1 Inhibit: No
Example 2:
Smiles: s1c(ccc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1
BACE-1 Inhibit: No
Target Molecule (Smiles): s1cc(nc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C
BACE-1 Inhibit:
|
No
|
s1cc(nc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(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)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: No
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: No
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(OC)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit:
|
No
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(OC)cc1)COc1cc(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: 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: Yes
Example 2:
Smiles: S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C(C)C)c1ccccc1)C
BACE-1 Inhibit: Yes
Target Molecule (Smiles): S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
BACE-1 Inhibit:
|
Yes
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)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@H]1C[C@H]1c1ccc(cc1)-c1cc(ccc1)C)N
BACE-1 Inhibit: No
Example 2:
Smiles: S(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: No
Target Molecule (Smiles): O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC#N)N
BACE-1 Inhibit:
|
No
|
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC#N)N
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can 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: Yes
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: Yes
Target Molecule (Smiles): s1ccnc1-c1cc(ccc1)CC(NC(=O)COCC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
Yes
|
s1ccnc1-c1cc(ccc1)CC(NC(=O)COCC)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: 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: Yes
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: Yes
Target Molecule (Smiles): FCC([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
No
|
FCC([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)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: Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1ncccc1)N
BACE-1 Inhibit: No
Example 2:
Smiles: Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1ncccc1)N
BACE-1 Inhibit: No
Target Molecule (Smiles): Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N
BACE-1 Inhibit:
|
No
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)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: s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
BACE-1 Inhibit: Yes
Target Molecule (Smiles): s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)c(F)cc1
BACE-1 Inhibit:
|
Yes
|
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)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)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: Yes
Example 2:
Smiles: O(C)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: No
Target Molecule (Smiles): O(C)c1cc(ccc1)-c1cc(ccc1)[C@]1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit:
|
No
|
O(C)c1cc(ccc1)-c1cc(ccc1)[C@]1(N=C(N)N(C)C(=O)C1)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: O1CCCC1CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1
BACE-1 Inhibit: No
Example 2:
Smiles: Fc1cc(cc(F)c1)CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1
BACE-1 Inhibit: No
Target Molecule (Smiles): O=C1N(CC2CCC(CC2)C(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N
BACE-1 Inhibit:
|
No
|
O=C1N(CC2CCC(CC2)C(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)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=C1N(C)C(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N
BACE-1 Inhibit: Yes
Example 2:
Smiles: O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(C)C)N
BACE-1 Inhibit: Yes
Target Molecule (Smiles): O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)CC)N
BACE-1 Inhibit:
|
Yes
|
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)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: Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Clc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1
BACE-1 Inhibit:
|
No
|
Clc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1
|
scaffold
| 2
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can 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(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1
BACE-1 Inhibit: No
Example 2:
Smiles: O(C(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1)C1CCN(CC1)C(=O)C
BACE-1 Inhibit: No
Target Molecule (Smiles): O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N
BACE-1 Inhibit:
|
No
|
O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)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: O(C)c1ccc([N+](=O)[O-])cc1CC(c1ccc(OC)cc1)c1nc([nH]c1)N
BACE-1 Inhibit: No
Example 2:
Smiles: s1cc(nc1N)C(Cc1cc([N+](=O)[O-])ccc1OC)c1ccc(OC)cc1
BACE-1 Inhibit: No
Target Molecule (Smiles): Fc1cc(ccc1OC)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)c1nc([nH]c1)N
BACE-1 Inhibit:
|
No
|
Fc1cc(ccc1OC)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)c1nc([nH]c1)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(ccc1)-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1
BACE-1 Inhibit: No
Example 2:
Smiles: Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(OC1)N)c1ccc(OC)cc1
BACE-1 Inhibit: No
Target Molecule (Smiles): Clc1cc(-c2cc(ccc2)C2(N=C(OC2)N)c2ccc(OC)cc2)c(F)cc1
BACE-1 Inhibit:
|
No
|
Clc1cc(-c2cc(ccc2)C2(N=C(OC2)N)c2ccc(OC)cc2)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: Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: Yes
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: Yes
Target Molecule (Smiles): S(C)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit:
|
No
|
S(C)c1cc(ccc1)-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)(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: No
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: No
Target Molecule (Smiles): O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CCC)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1
BACE-1 Inhibit:
|
No
|
O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CCC)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: 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: Yes
Example 2:
Smiles: S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1
BACE-1 Inhibit: Yes
Target Molecule (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:
|
Yes
|
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
|
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)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: Yes
Example 2:
Smiles: Fc1cc(ccc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Fc1ccc(cc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
Yes
|
Fc1ccc(cc1C)CC(NC(=O)C)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: S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1
BACE-1 Inhibit: Yes
Example 2:
Smiles: Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2nccc(c2)C(C)C)C1O
BACE-1 Inhibit: No
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+]Cc2noc(c2)CC(C)(C)C)C1
BACE-1 Inhibit:
|
Yes
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)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)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: Yes
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: Yes
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc(OCCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
Yes
|
S1(=O)(=O)CC(Cc2cc(OCCC)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=C1N(CCCCCC(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N
BACE-1 Inhibit: No
Example 2:
Smiles: O=C1N(C)C(=NC1(C1CCCCC1)c1ccccc1)N
BACE-1 Inhibit: No
Target Molecule (Smiles): O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)COC)ccc1)N
BACE-1 Inhibit:
|
No
|
O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)COC)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: Fc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N
BACE-1 Inhibit: No
Example 2:
Smiles: O1C2COCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1
BACE-1 Inhibit: No
Target Molecule (Smiles): Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N
BACE-1 Inhibit:
|
No
|
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)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)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: No
Example 2:
Smiles: O(C)c1c(cc(cc1C)[C@@]1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1)C
BACE-1 Inhibit: No
Target Molecule (Smiles): O(C)c1ccc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit:
|
Yes
|
O(C)c1ccc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1
|
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: Yes
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC
BACE-1 Inhibit:
|
Yes
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC
|
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: Yes
Example 2:
Smiles: Fc1ccc(cc1-c1cccnc1F)[C@@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(cc1)C
BACE-1 Inhibit:
|
No
|
O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(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: 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: Yes
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: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(O)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
Yes
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(O)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: s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): s1ccc(C2(N=C(N)N(C)C2=O)c2cc(ccc2)-c2cncnc2)c1C
BACE-1 Inhibit:
|
No
|
s1ccc(C2(N=C(N)N(C)C2=O)c2cc(ccc2)-c2cncnc2)c1C
|
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: Yes
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: Yes
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc(O[C@@H](COCC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
Yes
|
S1(=O)(=O)CC(Cc2cc(O[C@@H](COCC)C(F)(F)F)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: s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): s1cc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit:
|
No
|
s1cc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
|
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: Yes
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: Yes
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc(OC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
No
|
S1(=O)(=O)CC(Cc2cc(OC(F)(F)F)c(N)cc2)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: Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C
BACE-1 Inhibit: No
Example 2:
Smiles: Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C
BACE-1 Inhibit: No
Target Molecule (Smiles): Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)c2cc1)(C)C
BACE-1 Inhibit:
|
No
|
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)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: Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)[C@@]34N=C(OC4)N)cc2)c(F)cc1
BACE-1 Inhibit: No
Example 2:
Smiles: Clc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit: No
Target Molecule (Smiles): O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cc(ccc1)C
BACE-1 Inhibit:
|
No
|
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cc(ccc1)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: Yes
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): O=C1N(C)C(=NC1(c1ccccc1)c1ccccc1)N
BACE-1 Inhibit:
|
No
|
O=C1N(C)C(=NC1(c1ccccc1)c1ccccc1)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: Clc1cc2CC(N=C(NC(Cc3ccccc3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: No
Example 2:
Smiles: O=C([O-])C(NC1=NC(Cc2c1ccc(c2)C)(C)C)Cc1ccccc1
BACE-1 Inhibit: No
Target Molecule (Smiles): O=C([O-])C(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1
BACE-1 Inhibit:
|
No
|
O=C([O-])C(NC1=NC(Cc2c1cccc2)(C)C)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: Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
BACE-1 Inhibit: No
Example 2:
Smiles: Fc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
BACE-1 Inhibit: No
Target Molecule (Smiles): Fc1ncccc1-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
BACE-1 Inhibit:
|
No
|
Fc1ncccc1-c1cc2c(CC(CC23N=C(OC3)N)(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: 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: Yes
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: Yes
Target Molecule (Smiles): S(=O)(=O)(C(CCC)CCC)C[C@@H](NC(OCc1ccccc1)=O)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1
BACE-1 Inhibit:
|
No
|
S(=O)(=O)(C(CCC)CCC)C[C@@H](NC(OCc1ccccc1)=O)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)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(C)c1c(cc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(cnc1)C#CC)C
BACE-1 Inhibit: Yes
Example 2:
Smiles: O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit: No
Target Molecule (Smiles): n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccccc1
BACE-1 Inhibit:
|
No
|
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)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)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: Yes
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: Yes
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(=O)C)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
No
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(=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: Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Example 2:
Smiles: FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: Yes
Target Molecule (Smiles): Fc1ccc(cc1OCC\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit:
|
Yes
|
Fc1ccc(cc1OCC\C=C(\F)/F)[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: 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: Yes
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: Yes
Target Molecule (Smiles): s1ccnc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
Yes
|
s1ccnc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
|
scaffold
| 2
|
smiles
|
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BACE Dataset
This dataset contains BACE molecule images generated from SMILES strings.
Dataset Structure
- Question: The question associated with the molecule
- Answer: The answer associated with the molecule
- TargetMolecule: SMILES representation of the molecule
- SampleMethod: Method used for sampling
- SampleNum: Sample number
- SampleRep: Sample representation
- file_name: The file path to the molecule image
Usage
from datasets import load_dataset
dataset = load_dataset("ChemVision/BACE-V-SMILES-2")
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