Question
stringlengths 559
1.37k
| Answer
stringclasses 2
values | TargetMolecule
stringlengths 19
198
| SampleMethod
stringclasses 1
value | SampleNum
int64 4
4
| SampleRep
stringclasses 1
value | image
imagewidth (px) 300
300
|
|---|---|---|---|---|---|---|
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) 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(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 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)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)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>
Example 4:
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>
Target Molecule (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>
|
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
|
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(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(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(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](C)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(C=C(C(OC(C)(C)C)=O)[C@H]2CCC)CC(OC(C)C)=O)Cc2ccccc2)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]2C)Cc2ccccc2)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]2C)Cc2ccccc2)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: Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2CC(N=C12)(C)C)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCC2)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCC2)N)c1ccc(OC(F)(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: Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cccnc2)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nccnc2)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)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)CCCC
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC
|
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(Cc2cc3c([nH]nc3CCC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC(F)(F)F)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc3c([nH]nc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)CC(Cc2cc3c([nH]nc3)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(cc(F)c1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1c2c(cc(cc2)-c2cc(ccc2)C#N)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: S1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O1c2c(cc(cc2)-c2cc(cnc2)C#CC)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(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: 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: Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1c(cccc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(c1)-c1cncnc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(c1)-c1cncnc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(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: 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(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>
Example 4:
Smiles: Fc1cc(ccc1F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (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>
|
Fc1cc(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: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCC2=O)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOC2=O)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCNC2=O)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCCC2=O)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2C3CC(CC3)C2=O)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2C3CC(CC3)C2=O)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: s1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: s1cc(cc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: s1cc(cc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: o1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): s1c(ccc1C)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
s1c(ccc1C)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
|
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(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
|
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: Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C(F)F
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C)ccc1F)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
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>
Target Molecule (Smiles): FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C(F)F)ccc1F)N
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C(F)F)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: Fc1ncccc1-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Fc1ccncc1-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc(-c2cc(ccc2)C2(N=C(OC2)N)c2ccc(OC)cc2)c(F)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(OC1)N)c1ccc(OC)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(OC1)N)c1ccc(OC)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(c1cc2CN(C(CCC(=O)N(C)C3CCCCC3)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O=C(NC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O=C(N(C)C1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S(=O)(=O)(CCCCC)c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)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: 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): Fc1c(cccc1C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1c(cccc1C#C)CC(NC(=O)COC)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: 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([NH3+])C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C([NH3+])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: O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C(NCC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C(NCC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
|
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(N2CCCOCC2=O)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOCC2=O)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCC2=O)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOC2=O)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2)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: O=C(NCC1CCCCC1)CCc1cc2c(nc1N)cccc2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O=C(NC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O=C(N(C)C1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc2nc(n(c2cc1)CCCC(=O)N(C)C1CCCCC1)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C(N(C)C1CCCCC1)CCc1cc2c(nc1N)cccc2
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C(N(C)C1CCCCC1)CCc1cc2c(nc1N)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: O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)c2cccnc2)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ncccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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 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): Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ccccc1C(=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: 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(C(F)(F)F)=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(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: 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)CCC(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCCC
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCCC
|
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(ccc1OCCCC)CSC(=[NH2+])N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])CC(C)C)CC(=O)[O-])CC(C)C)CC(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Oc1ccc(cc1CC)CC[NH3+]
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O(C(C)(C)C)C(=O)N[C@@H](CC(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>
|
O(C(C)(C)C)C(=O)N[C@@H](CC(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: 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)COC)Cc2ccc(cc2)C#C)CC12CCC2)CC(C)(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2ccc(cc2)C#C)CC12CCC2)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: Clc1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O(C)c1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: n1c2c(cc(cc2)-c2ccccc2C#CC(C)(C)C)ccc1N
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C#N)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C#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: 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): O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)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)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2ncccc2)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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 4:
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>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2cccnc2)CC1)c1cc(ccc1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2cccnc2)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: Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C(F)F
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C)ccc1F)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
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>
Target Molecule (Smiles): FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C(F)F)ccc1F)N
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C(F)F)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: S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)C)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)C(F)F)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CF)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])Cc1ccccc1)C(=O)NC(C)c1ccc(F)cc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])Cc1ccccc1)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: Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cccc2F)c1cc(ncc1)C(F)F
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cc(F)cc2F)c1cc(ncc1)C(F)F
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: FC(F)(F)c1nccc(c1)C1(N=C(N)c2c1cccc2)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(OC)ncc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(OC)ncc1
|
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): FCCOc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
FCCOc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)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: 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: 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)CC(NC(=O)C)C(O)C[NH2+]C1(CCN(CC1)C(=O)N)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(CCN(CC1)C(=O)N)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: 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)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): s1ccnc1-c1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c1F
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1ccnc1-c1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c1F
|
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): O(CCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O(CCC)c1cc(ccc1OC)C1(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: 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:
Target Molecule (Smiles): O=C1NC(=NC(=C1)CCC)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C1NC(=NC(=C1)CCC)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: Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NCC1CCCCC1)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2nc(n(c2cc1)CCCC(=O)N(CC1CCCCC1)C)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CCCCC1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CC1)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2nc(n(c2cc1)C(CC(=O)N(CC1CCCCC1)C)CC)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2nc(n(c2cc1)C(CC(=O)N(CC1CCCCC1)C)CC)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(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=C\CCCO
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCO
|
scaffold
| 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([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C=CN=3)c2cc1)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C=CN=3)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: FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: n1cc(ccc1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Fc1ccc(OC)cc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccncc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)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: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)C)C(O)C1[NH2+]CC(O)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(O)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)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: S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]CCCOC(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1
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+]CC2CC2OC(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH3+])C1O
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH3+])C1O
|
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(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O=C([O-])C(NC1=NC(Cc2c1ccc(c2)C)(C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O=C([O-])C(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: [nH]1nnnc1C(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C([O-])[C@@H](\[NH+]=C\1/NC(Cc2c/1cccc2)(C)C)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C([O-])[C@@H](\[NH+]=C\1/NC(Cc2c/1cccc2)(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:
Target Molecule (Smiles): S(CC[C@H](NC(=O)CCC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(CC[C@H](NC(=O)CCC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)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: 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)-c1nccnc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1nccnc1
|
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:
Example 1:
Smiles: Clc1cc2nc(n(c2cc1)CCCO)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(OC)=O)COC(C)(C)C)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(=O)[O-])COC(C)(C)C)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC(C)(C)C)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2nc(n(c2cc1)CCCC(=O)NC(C)C)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NC(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: O(C)c1cc(ccc1)-c1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O=C1N(C)C(=NC(=C1)CCc1ccc(cc1)-c1ccccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Brc1cc(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)CCc1ccccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C1N(C)C(=NC(=C1)CCc1cc(ccc1)-c1ccccc1)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C1N(C)C(=NC(=C1)CCc1cc(ccc1)-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: O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccc(cc1)-c1cc(ccc1)C)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCC)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCO)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCO)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: 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: Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(ccc1)CC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Brc1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCC(C)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)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: O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CCCOC(=O)C)C=1C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CC(=O)N(C(C)C)C)C=1C)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>No</boolean>
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=1C)C)Cc1ccccc1
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](CCC)C(C(=O)NOCc2ccccc2)=C1C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(C(=O)C=1[C@@H](C)C(=CN(CC(OC(C)C)=O)C=1C)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C(=O)C=1[C@@H](C)C(=CN(CC(OC(C)C)=O)C=1C)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)Cc1ccccc1
|
scaffold
| 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+]C(CC)C)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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>
Example 4:
Smiles: S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)F)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (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>
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CCC)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:
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#CCCOC
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCOC
|
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(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 2:
Smiles: S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C(C)C)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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>
Example 4:
Smiles: S(=O)(=O)(N(c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([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(c1cc(ccc1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(c1cc(ccc1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)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)C[C@@H](Cc2cc(F)c3NCC4(CCC(F)(F)CC4)c3c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC(F)(F)F)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc(F)c3NCC4(CCC4)c3c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)CC(Cc2cc(F)c3NCC4(CCC4)c3c2)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: Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn(nc3)C)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)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: Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1ncccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1ncccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1cc(F)ccc1)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccccc1)CC)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)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(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1cccnc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S(=O)(=O)(N(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
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(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccncc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccncc1)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: Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)c2c1cccc2)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Clc1ccc(nc1)C(=O)Nc1cc(C2(Oc3c(cccc3)C(=N2)N)C)c(F)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C(=O)N(C2)C)C)c(F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)c3c(C2)cccc3)C)c(F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)c3c(C2)cccc3)C)c(F)cc1
|
scaffold
| 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(Cc1ccccc1)C(O)(O)C[NH2+]C1CCOCC1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]C1CC1)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+]CCC(F)(F)F)Cc1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(=O)C[NH2+]C1CCOCC1)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(=O)C[NH2+]C1CCOCC1)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(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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 4:
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>
Target Molecule (Smiles): S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
|
scaffold
| 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(Cc2cc3c([nH]cc3CC(F)(F)F)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: S1(=O)(=O)CC(Cc2cc3c([nH]cc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)CC(Cc2cc3c([nH]nc3CCC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([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: O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Brc1cc2c(SCC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Brc1cc2c(S(=O)(=O)CC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(C(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1)C1CCN(CC1)C(=O)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1)C1CCN(CC1)C(=O)C
|
scaffold
| 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): Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC)C3=O)(C)C)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC)C3=O)(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: O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCC1CCCCC1)CC(C)C)=N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)(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+]Cc1cc(ccc1)C(C)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)C)=N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCc1ccccc1)CC(C)C)=N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCc1ccccc1)CC(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: 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): Clc1ccc(cc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1ccc(cc1)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: 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>
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)c2[nH]cc(c2c1)CC)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2[nH]cc(c2c1)CC)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: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1ccoc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: s1cccc1-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: s1cc(cc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: s1cc(nc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
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)-c1occc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1occc1
|
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)c2ncn(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(nc2)CC)c1)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
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 4:
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>
Target Molecule (Smiles): FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2nnn(c2c1)CC)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2nnn(c2c1)CC)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)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 2:
Smiles: S(=O)(=O)(N(C)c1cc2cc(c1)CCCC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
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 4:
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>
Target Molecule (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>
|
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
|
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)-c2cc(cnc2)C#CC)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Clc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: FC(F)(F)c1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O1c2c(cc(cc2)-c2cccnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O1c2c(cc(cc2)-c2cncnc2)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: OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)C(C)C)Cc1ccccc1)CC(C(=O)NCCCC)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: OC(C(NC(=O)C1CC(CCC1)C1(NC(=O)C)CCCC1)Cc1ccccc1)CC(C(=O)NCCCC)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Oc1ccc(cc1C1CCCCC1)CC[NH3+]
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
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>
Target Molecule (Smiles): O=C(N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)Cc1ccccc1)[C@H]1C[C@H](CCC1)C(NC(=O)C)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O=C(N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)Cc1ccccc1)[C@H]1C[C@H](CCC1)C(NC(=O)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(C)c1c(cc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(cnc1)C#CC)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Fc1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O(C)c1ccc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)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: 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: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COC)[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)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CC1CC1)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COCC)[C@H](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: 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: Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1CCCC2)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(ccc1)C#N
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1cc(cnc1)-c1cc(ccc1)[C@@]12N=C(O[C@@H]1CCCC2)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1COCC2)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(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: Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn(nc3)C)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Clc1cc2CC(N=C(NC(Cc3cscc3-c3occn3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2CC(N=C(NC(Cc3cscc3-c3occn3)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: O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccc(cc1)-c1cc(ccc1)C)N
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: <boolean>No</boolean>
Example 3:
Smiles: O(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCC)N
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O(CC1CC1)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(CC1CC1)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
|
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: Clc1nc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC12CCCc1c2cccc1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: O=C(N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)[C@@H]1C[NH2+]C[C@]12CCCc1c2cccc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): O=C(N1CCC(CC1C1CCCCC1)c1ccccc1)C1C[NH2+]CC12CCCc1nc(ccc12)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C(N1CCC(CC1C1CCCCC1)c1ccccc1)C1C[NH2+]CC12CCCc1nc(ccc12)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)COCC=C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CO)COc1cc(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)COC)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
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>
Target Molecule (Smiles): S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC(C)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC(C)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
|
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#C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)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): FC(F)(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
FC(F)(F)CCOc1cc(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: S1(=O)(=O)CC(Cc2cc3c([nH]nc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 2:
Smiles: S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC(F)(F)F)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Example 4:
Smiles: S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): S1(=O)(=O)CC(Cc2cc3c([nH]nc3CCC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1(=O)(=O)CC(Cc2cc3c([nH]nc3CCC)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(cc(F)c1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: S1c2c(cc(cc2)-c2cc(ccc2)C#N)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: S1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: O1c2c(cc(cc2)-c2cc(cnc2)C#CC)C2(N=C(N)N(C)C2=O)CC1(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(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: O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1ccncc1)N
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(nc(c1)CC)CC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1cc(ncc1)C)N
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1cc(ncc1)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: 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): Clc1cccc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c1F
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cccc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c1F
|
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: 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): FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
scaffold
| 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)C)C(O)C1[NH2+]CC(O)C1
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)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)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(O)CCC)C1=O)C)C(O)C1[NH2+]CC(O)C1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(O)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: O1c2ncc(cc2[C@@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)[C@H](OC)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: FC(C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCCOc3cc2)CC12CCC2)CC(C)(C)C
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCCOc3cc2)CC12CCC2)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: Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(F)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2OC)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: S(=O)(=O)(N(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(OC)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(OC)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
|
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([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(OCC)c(OCC)cc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1ncccc1-c1cc(ccc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit: <boolean>No</boolean>
Target Molecule (Smiles): Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(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: Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
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): FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
|
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)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(ccc1)CC
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 2:
Smiles: Brc1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 3:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCC(C)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Example 4:
Smiles: Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit: <boolean>Yes</boolean>
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCOC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCOC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
|
scaffold
| 4 |
smiles
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.