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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: Brc1cscc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-]
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3C#CC)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3CC)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3C#C)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2CC(N=C(NC(Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2CC(N=C(NC(Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)cccc4)c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)COC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: FCC([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): FC(F)(F)C([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
FC(F)(F)C([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(ccc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(c1)C#C)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): O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: n1cc(ccc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Oc1ccc(cc1-c1cc(cnc1)C#CC)C1(N=C(C)C(=N1)N)C1CC1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Clc1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CC1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(OC3CCC3)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(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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 4:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc(C[C@@H]3N(CCC)C(OC3)=O)c(O)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc(OC3COC3)c(N)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(OC3COC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
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>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(OC)c1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(OC)c1)C(C)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O1CCCC1C(=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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(=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>
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(CCCOC(=O)C)C=1C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
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>
Example 4:
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=1C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O1CCN(CC1)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(OCc2ccccc2)=O)=C1C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O1CCN(CC1)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(OCc2ccccc2)=O)=C1C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)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(C(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: s1c(ccc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC(C)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC(C)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(C1CCCCC1)c1cc(NC(=O)COC)ccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O=C1N(CCCCCC(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O=C1N(C)C(=NC1(C1CCCCC1)c1ccccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)CCC)ccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C1N(CCCCCC)C(=NC1(C1CCCCC1)c1ccccc1)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C1N(CCCCCC)C(=NC1(C1CCCCC1)c1ccccc1)N
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
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: <boolean>Yes</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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(O)cc2)C)CN1C)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OCC)c(O)cc2)C)CN1C)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C(C)C)c1cc(F)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C(C)C)c1cc(F)ccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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+]C1CC1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCOCC1)Cc1ccccc1)CC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
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>
Target Molecule (Smiles): S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)CC
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)CC
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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+]CCC(F)(F)F)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+]C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CC)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+]C(CCCC(C)C)(C)C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
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>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(OC)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(OC)CC1)c1cc(ccc1)C(C)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)-c1cccnc1F
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)c(F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cc(OC)cnc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)c1ccc(F)cc1)-c1nc(on1)C([NH3+])(Cc1ccccc1)C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)-c1oc(nn1)[C@]([NH3+])(Cc1ccccc1)C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cn1)C([NH3+])(Cc1ccccc1)C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1nc([nH]n1)C([NH3+])(Cc1ccccc1)C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1onc(n1)C([NH3+])(Cc1ccccc1)C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1onc(n1)C([NH3+])(Cc1ccccc1)C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)c1cc(C)c(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CCCCC1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>No</boolean>
Example 2:
Smiles: s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): s1c(ccc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
s1c(ccc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: O=C1N(C)C(=NC1(c1cc(ccc1)-c1cc(ccc1)C#N)c1ccncc1)N
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1c(cccc1F)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1cc(C)c(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1cc(C)c(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
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>
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:
|
<boolean>No</boolean>
|
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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(OC3COC3)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(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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 4:
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(OC3CCC3)c(N)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(OC3CCC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO
BACE-1 Inhibit: <boolean>Yes</boolean>
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:
|
<boolean>Yes</boolean>
|
Fc1ccc(cc1OCC\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Brc1cc(cc(F)c1N)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C(F)(F)C)[C@H]1O
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)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): S1(=O)(=O)CC(Cc2cc(O)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(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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>
Example 4:
Smiles: s1ccnc1-c1cc(ccc1)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(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1ccnc1-c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>Yes</boolean>
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: <boolean>Yes</boolean>
Example 3:
Smiles: S1(=O)CC(Cc2cc(OC(CO)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]C(C)c2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)C12N=C(SCC1C2)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1ccc(nc1)C(=O)Nc1cc(C23N=C(N)COCC2C3)c(F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O1C2CCCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCCC1C2)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCCC1C2)N
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)COC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O1CCCCNc2cc(ccc2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
BACE-1 Inhibit: <boolean>No</boolean>
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:
|
<boolean>No</boolean>
|
FCC([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)(=O)=O
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)(=O)=O
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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=C(C=C3N(CC[NH+](C23)CC1)CC)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(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>
Example 3:
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>
Example 4:
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>
Target Molecule (Smiles): S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>No</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O1CC2(N=C1N)CC(Cc1c2cc(cc1)-c1cncnc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(SC3)N)(C)C)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)-c1cc(ccc1)[C@@]12N=C(O[C@@H]1CCCC2)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1CCCC2)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(ccc1)C#N
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1ncccc1-c1cc(ccc1)C12N=C(OC1CCCC2)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1ncccc1-c1cc(ccc1)C12N=C(OC1CCCC2)N
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(COCc1cc(ccc1)C(NC2=O)c1ccc(OC)cc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NC)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)CCCOC)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>No</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O1CC2(N=C1N)CC(Cc1c2cc(cc1)-c1cncnc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(SC3)N)(C)C)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO
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
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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([NH+]=C(N)c2c1cccc2F)c1cc(ncc1)C(F)(F)F
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cccc2F)c1cc(ncc1)C(F)F
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cc(F)cc2F)c1cc(ncc1)C(F)F
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1c2c(ccc1)C([NH+]=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)F
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1c2c(ccc1)C([NH+]=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)F
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O=C1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C1N(C)C(=N[C@@]12CC(Cc1c2cc(cc1)-c1cncnc1)(C)C)N
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C1N(C)C(=N[C@@]12CC(Cc1c2cc(cc1)-c1cncnc1)(C)C)N
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>No</boolean>
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: <boolean>No</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(CF)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(CF)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC#C)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+]CCF)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+]CCF)Cc1ccccc1)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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): S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)[NH2+]CCCC)CC(C)C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)[NH2+]CCCC)CC(C)C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCCCO
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1
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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)c1ccc(F)cc1)CCCC([NH3+])(Cc1ccccc1)CO)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(OCCC([NH3+])(Cc2ccccc2)CO)c1)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S(=O)(=O)(N(C)c1cc(cc(NCCC([NH3+])(Cc2ccccc2)CO)c1)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S(CCC([NH3+])(Cc1ccccc1)CO)c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S(=O)(=O)(CCC([NH3+])(Cc1ccccc1)CO)c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(CCC([NH3+])(Cc1ccccc1)CO)c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2[nH]cc(c2c1)CC)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O(C)c1cc(ccc1)C([NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2occ(c2c1)CC)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2n(cc(c2c1)CC)C)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2n(cc(c2c1)CC)C)Cc1ccccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>Yes</boolean>
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: <boolean>Yes</boolean>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)C[C@@H](C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)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)N[C@H]([C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])COc1cc(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)CC(=O)N[C@@H](C(C)C)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])COc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(CCC1)C(C)(C)C1CC(CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: OC(C(NC(=O)C1CC(CCC1)C(N(C(=O)CC)C)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: OC(C(NC(=O)C1CC(CCC1)C(NC(=O)CC)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C1N(CCCC1)C(C)(C)[C@@H]1C[C@@H](CCC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C1N(CCCC1)C(C)(C)[C@@H]1C[C@@H](CCC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1ccncc1)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1ncccn1)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1occn1)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: s1ccnc1N1S(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)C1)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1cccnc1)c1cc(F)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1cccnc1)c1cc(F)ccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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+]C1CC1)CC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCOCC1)Cc1ccccc1)CC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
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>
Target Molecule (Smiles): S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
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>No</boolean>
Target Molecule (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>
|
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
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Brc1cc(cc(F)c1N)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C(F)(F)C)[C@H]1O
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)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): S1(=O)(=O)CC(Cc2cc(F)c(NC(=O)C[NH+](C)C)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)CC(Cc2cc(F)c(NC(=O)C[NH+](C)C)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Clc1cc(cc(Cl)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: FC(F)Oc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O1c2c(cc(cc2)-c2ccccc2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O1c2c(cc(cc2)-c2ccccc2)C2(N=C(N)N(C)C2=O)CC1(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)C(=CN=3)C#N)c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: ClC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: IC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C=CN=3)c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(N4CCCC4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(c4ncccc4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(c4ncccc4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Brc1cc(cc(F)c1N)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C(F)(F)C)[C@H]1O
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)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): S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)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(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(F)ccc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)C(=O)N(CCC)CCC)cccc2)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)C(=O)N(CCC)CCC)cccc2)Cc1ccccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)[C@]1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O(C)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O(C)c1ccccc1-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O(CCC)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](CC)C(C(=O)NOCc2ccccc2)=C1C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C(C)C)C(C(=O)NOCc2ccccc2)=C1C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (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>
|
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
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>Yes</boolean>
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: <boolean>Yes</boolean>
Example 3:
Smiles: S1(=O)CC(Cc2cc(OC(CO)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: S1(=O)CC(Cc2cc(OCC(F)(F)F)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): S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)C1OCCC1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOC1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCCC1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1=O
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1=O
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cc(ccc2)C(F)(F)F)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(OCc2cc(ccc2)C#N)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ccc(F)cc2)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2cccnc2)C1
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+]CC(Oc2ccccc2)C1
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+]CC(Oc2ccccc2)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Fc1ccc(OC)cc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Fc1c(cccc1OC)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(NC(=O)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(NC(=O)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Brc1cc(cc(F)c1N)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C(F)(F)C)[C@H]1O
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)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): S1(=O)(=O)CC(Cc2cc(ccc2)COCCC)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)CC(Cc2cc(ccc2)COCCC)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(ccc1)-c1cncnc1)c1cn(nc1)CC)N
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCCC)N
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)(C)C)N
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC(C)C)N
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(F)(F)F
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(F)(F)F
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1
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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>No</boolean>
Example 2:
Smiles: s1cc(nc1N)C(Cc1cc([N+](=O)[O-])ccc1OC)c1ccc(OC)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: s1cc(nc1N)C(Cc1ccccc1)c1ccc(OC)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NC(C)C)C)CC(C)C)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(ccc1OC)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)c1nc([nH]c1)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(ccc1OC)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)c1nc([nH]c1)N
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)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>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (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>
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>No</boolean>
Example 2:
Smiles: Fc1ccc(OC)cc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Fc1c(cccc1OC)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cccc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c1F
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): [NH+]=1[C@](N=C(c2ccccc2)C=1N)(C)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
[NH+]=1[C@](N=C(c2ccccc2)C=1N)(C)c1cc(ccc1)-c1cccnc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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)cccc2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
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: <boolean>No</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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(NCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)c(NCCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCCC)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(N2C3CC(CC3)C2)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCC1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1(OCCC1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
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: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(N2C3CC(OC3)C2)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(N2C3CC(OC3)C2)ccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
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>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ccccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
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>
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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO
BACE-1 Inhibit: <boolean>Yes</boolean>
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:
|
<boolean>Yes</boolean>
|
Fc1ccc(cc1OCC\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NC)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)CCCOC)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccc(OC)cc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccc(OC)cc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)NCC([NH3+])(Cc1ccccc1)CO)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)C(=O)N[C@@H](Cc1ccccc1)C[NH2+][C@H](C(=O)NCC(C)C)C)C(=O)N[C@H](C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C[NH2+]C(C(O)C)C(=O)NCC(C)C)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
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>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC(O)(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC(O)(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(O)cc2)C)CN1C)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OCC)c(O)cc2)C)CN1C)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C(C)C)c1cc(F)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C(C)C)c1cc(F)ccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(O)cc2)C)CN1C)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OCC)c(O)cc2)C)CN1C)c1cc(F)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC)ccc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC)ccc1)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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[NH2+]Cc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: <boolean>No</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>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
Smiles: S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccc([N+](=O)[O-])cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O(C)c1cc(ccc1OC)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): FC(F)(F)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
FC(F)(F)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)c(F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): s1cc(cc1C(=O)CC)[C@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
s1cc(cc1C(=O)CC)[C@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
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>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CO)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CO)c1cc(ccc1)C(C)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OC
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)cccc2OCCC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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)cccc2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
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: <boolean>No</boolean>
Target Molecule (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>
|
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
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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: <boolean>No</boolean>
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: <boolean>No</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@@]1(C[C@H]1C)c1cc(ccc1)C(C(F)F)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@@]1(C[C@H]1C)c1cc(ccc1)C(C(F)F)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O(C)c1cc(ccc1)-c1cc(ccc1)CCc1nc(N)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O(C)c1cc(ccc1)-c1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O=C1N(C)C(=NC(=C1)CCc1cc(ccc1)-c1ccccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): [nH]1c2cc(ccc2cc1)CCc1nc(N)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
[nH]1c2cc(ccc2cc1)CCc1nc(N)ccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Clc1cc(cc(Cl)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: FC(F)Oc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O1c2c(cc(cc2)-c2cc(OC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O1c2c(cc(cc2)-c2cc(OC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)c(F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: s1cc(cc1)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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
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>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C(F)(F)F)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(O)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(O)CC1)c1cc(ccc1)C(C)(C)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCCCC1)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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: <boolean>Yes</boolean>
Example 4:
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: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CCCC(C)C)(C)C)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CCCC(C)C)(C)C)Cc1ccccc1
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)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
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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>
Example 3:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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)C12CC3CC(C1)CC(C2)C3
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O=C1N(C)C(=N[C@@]1(C12CC3CC(C1)CC(C2)C3)c1ccccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(CC)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(CC)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
|
scaffold
| 4
|
smiles
| |
You are an expert chemist, your task is to predict the property 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): s1cc(cc1)C[C@H](NC(=O)c1cc(nc(NC[C@H]2C[C@@H]2C)c1)N(S(=O)(=O)C)C)[C@@H]([NH3+])CCCC
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1cc(cc1)C[C@H](NC(=O)c1cc(nc(NC[C@H]2C[C@@H]2C)c1)N(S(=O)(=O)C)C)[C@@H]([NH3+])CCCC
|
scaffold
| 4
|
smiles
|
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