IMAGE
image | template
string | template_original
string | SMILES
string | SMILES_ORIGINAL
string | SELFIES
string | InChI
string | IUPAC
string | split
string | pIC50
float64 | BACE_inhibition
int64 |
|---|---|---|---|---|---|---|---|---|---|---|
The compound with the SMILES of Cn1c(N)nc(CCc2ccccc2)cc1=O shows no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
Based on the SMILES Cn1c(N)nc(CCc2ccccc2)cc1=O, the molecule is not inhibitory of the human beta-secretase 1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
The SMILES Cn1c(N)nc(CCc2ccccc2)cc1=O represents a molecule that is notidentified as inhibitory of the human beta-secretase 1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
SMILES: Cn1c(N)nc(CCc2ccccc2)cc1=O
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
Task: Please give me a SMILES based on the description.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
User: Can you estimate if the molecule with the SMILES Cn1c(N)nc(CCc2ccccc2)cc1=O is inhibitory of the human beta-secretase 1?
Assistant: No, this molecule is not inhibitory of the human beta-secretase 1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
User: Is the molecule with the SMILES Cn1c(N)nc(CCc2ccccc2)cc1=O inhibitory of BACE-1?
Assistant: No, it is not inhibitory of BACE-1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
The compound with the SMILES Cn1c(N)nc(CCc2ccccc2)cc1=O has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.767 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
Based on the SMILES Cn1c(N)nc(CCc2ccccc2)cc1=O, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.767 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
The SMILESCn1c(N)nc(CCc2ccccc2)cc1=O represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.767 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
Cn1c(N)nc(CCc2ccccc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O]
|
InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
|
2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one
|
train
| 3.767004
| 0
|
|
The compound with the SMILES of CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1 displays no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
Based on the SMILES representation CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1, the molecule is not inhibitory of BACE-1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
The SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1 represents a molecule that is notidentified as inhibitory of BACE-1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
SMILES: CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
Task: Please give me a molecule SMILES based on the description.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
User: Can you derive if the molecule with the SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1 is inhibitory of the human beta-secretase 1?
Assistant: No, this molecule is not inhibitory of the human beta-secretase 1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
User: Is the molecule with the SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1 inhibitory of the human beta-secretase 1?
Assistant: No, it is not inhibitory of the human beta-secretase 1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
The compound with the SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.733 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
Based on the SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.733 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
The SMILESCC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.733 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H21ClN4O/c1-21(2)12-15-11-16(22)8-9-17(15)19(25-21)24-18(20-26-23-13-27-20)10-14-6-4-3-5-7-14/h3-9,11,13,18H,10,12H2,1-2H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.733063
| 0
|
|
The chemical with the SMILES of CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21 shows no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
Based on the SMILES CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21, the molecule is not inhibitory of the human beta-secretase 1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
The SMILES CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21 represents a molecule that is notidentified as inhibitory of BACE-1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
Task: Please give me a SMILES based on the description.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
User: Can you estimate if the molecule with the SMILES CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21 is inhibitory of BACE-1?
Assistant: No, this molecule is not inhibitory of BACE-1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
User: Is the molecule with the SMILES CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21 inhibitory of BACE-1?
Assistant: No, it is not inhibitory of BACE-1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
The compound with the SMILES CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21 has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.714 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
Based on the SMILES CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.714 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
The SMILESCC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.714 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C14H19ClN4O/c1-9(2)17-13(20)4-3-7-19-12-6-5-10(15)8-11(12)18-14(19)16/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,18)(H,17,20)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylbutanamide
|
train
| 3.714443
| 0
|
|
The chemical with the SMILES of CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21 shows no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
Based on the SMILES CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21, the molecule is not inhibitory of the human beta-secretase 1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
The SMILES CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21 represents a molecule that is notidentified as inhibitory of the human beta-secretase 1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
SMILES: CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
Task: Please give me a molecule SMILES based on the description.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
User: Can you estimate if the molecule with the SMILES CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21 is inhibitory of the human beta-secretase 1?
Assistant: No, this molecule is not inhibitory of the human beta-secretase 1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
User: Is the molecule with the SMILES CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21 inhibitory of the human beta-secretase 1?
Assistant: No, it is not inhibitory of the human beta-secretase 1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
The compound with the SMILES CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.712 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
Based on the SMILES CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.712 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
The SMILESCN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.712 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21
|
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
|
InChI=1S/C19H20ClFN4O/c1-24(12-13-4-2-5-15(21)10-13)18(26)6-3-9-25-17-8-7-14(20)11-16(17)23-19(25)22/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H2,22,23)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
|
train
| 3.712198
| 0
|
|
The chemical with the SMILES of Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O displays no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
Based on the SMILES representation Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O, the molecule is not inhibitory of BACE-1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
The SMILES Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O represents a molecule that is notidentified as inhibitory of BACE-1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any other words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
Task: Please generate a SMILES based on the description.
Description: A molecule that is not inhibitory of BACE-1.
Result: Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
User: Can you tell me if the molecule with the SMILES Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O is inhibitory of BACE-1?
Assistant: No, this molecule is not inhibitory of BACE-1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
User: Is the molecule with the SMILES Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O inhibitory of the human beta-secretase 1?
Assistant: No, it is not inhibitory of the human beta-secretase 1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
The compound with the SMILES Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.699 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
Based on the SMILES Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.699 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
The SMILESCn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.699 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O
|
[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O]
|
InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-(4-phenylphenyl)ethyl]pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
The compound with the SMILES of CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N displays no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
Based on the SMILES CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N, the molecule is not inhibitory of BACE-1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
The SMILES CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N represents a molecule that is notidentified as inhibitory of the human beta-secretase 1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
Task: Please generate a molecule SMILES based on the text description.
Description: A molecule that is not inhibitory of BACE-1.
Result: CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
User: Can you derive if the molecule with the SMILES CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N is inhibitory of BACE-1?
Assistant: No, this molecule is not inhibitory of BACE-1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
User: Is the molecule with the SMILES CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N inhibitory of the human beta-secretase 1?
Assistant: No, it is not inhibitory of the human beta-secretase 1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
The compound with the SMILES CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.699 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
Based on the SMILES CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.699 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
The SMILESCN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.699 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N]
|
InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1
|
(6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
|
train
| 3.69897
| 0
|
|
The chemical with the SMILES of Nc1nc(C2(c3ccccc3)CCCC2)cs1 exhibits no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
Based on the SMILES representation Nc1nc(C2(c3ccccc3)CCCC2)cs1, the molecule is not inhibitory of the human beta-secretase 1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
The SMILES Nc1nc(C2(c3ccccc3)CCCC2)cs1 represents a molecule that is notidentified as inhibitory of the human beta-secretase 1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: Nc1nc(C2(c3ccccc3)CCCC2)cs1
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
Task: Please give me a molecule SMILES based on the text description.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
User: Can you derive if the molecule with the SMILES Nc1nc(C2(c3ccccc3)CCCC2)cs1 is inhibitory of BACE-1?
Assistant: No, this molecule is not inhibitory of BACE-1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
User: Is the molecule with the SMILES Nc1nc(C2(c3ccccc3)CCCC2)cs1 inhibitory of BACE-1?
Assistant: No, it is not inhibitory of BACE-1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
The compound with the SMILES Nc1nc(C2(c3ccccc3)CCCC2)cs1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.664 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
Based on the SMILES Nc1nc(C2(c3ccccc3)CCCC2)cs1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.664 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
The SMILESNc1nc(C2(c3ccccc3)CCCC2)cs1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.664 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
Nc1nc(C2(c3ccccc3)CCCC2)cs1
|
[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S]
|
InChI=1S/C14H16N2S/c15-13-16-12(10-17-13)14(8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16)
|
4-(1-phenylcyclopentyl)-1,3-thiazol-2-amine
|
train
| 3.66354
| 0
|
|
The chemical with the SMILES of Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1 exhibits no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
|
InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
Based on the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1, the molecule is not inhibitory of the human beta-secretase 1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
|
InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
The SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1 represents a molecule that is notidentified as inhibitory of BACE-1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
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InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
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4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
SMILES: Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
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InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
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4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
Task: Please generate a SMILES based on the description below.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
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InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
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4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
User: Can you derive if the molecule with the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1 is inhibitory of BACE-1?
Assistant: No, this molecule is not inhibitory of BACE-1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
|
InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
User: Is the molecule with the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1 inhibitory of the human beta-secretase 1?
Assistant: No, it is not inhibitory of the human beta-secretase 1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
|
InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
The compound with the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.604 M.
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The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
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InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
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4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
Based on the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.604 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
|
InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
The SMILESNc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.604 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
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Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
|
InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25)
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4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide
|
train
| 3.603801
| 0
|
|
The chemical with the SMILES of Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1 shows no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
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Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
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Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
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[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
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InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
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6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
Based on the SMILES Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1, the molecule is not inhibitory of the human beta-secretase 1.
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Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
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Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
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Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
|
InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
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6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
The SMILES Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1 represents a molecule that is notidentified as inhibitory of the human beta-secretase 1.
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The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
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Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
|
InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
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6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Molecule SMILES: Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
|
InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
|
6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
Task: Please create a SMILES based on the text description below.
Description: A molecule that is not inhibitory of BACE-1.
Result: Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
|
InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
|
6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
User: Can you tell me if the molecule with the SMILES Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1 is inhibitory of BACE-1?
Assistant: No, this molecule is not inhibitory of BACE-1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
|
InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
|
6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
User: Is the molecule with the SMILES Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1 inhibitory of the human beta-secretase 1?
Assistant: No, it is not inhibitory of the human beta-secretase 1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
|
InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
|
6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
The compound with the SMILES Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.602 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
|
InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
|
6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
Based on the SMILES Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.602 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
|
InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
|
6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
The SMILESCc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.602 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1
|
[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N]
|
InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29)
|
6-chloranyl-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.60206
| 0
|
|
The chemical with the SMILES of Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1 displays no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
|
Based on the SMILES representation Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1, the molecule is not inhibitory of BACE-1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
|
The SMILES Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1 represents a molecule that is notidentified as inhibitory of the human beta-secretase 1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any other words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
|
Task: Please generate a SMILES based on the description.
Description: A molecule that is not inhibitory of BACE-1.
Result: Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
|
User: Can you estimate if the molecule with the SMILES Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1 is inhibitory of the human beta-secretase 1?
Assistant: No, this molecule is not inhibitory of the human beta-secretase 1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
|
User: Is the molecule with the SMILES Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1 inhibitory of the human beta-secretase 1?
Assistant: No, it is not inhibitory of the human beta-secretase 1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
|
The compound with the SMILES Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.469 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
|
Based on the SMILES Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.469 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
|
The SMILESCc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.469 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1
|
[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O]
|
InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25)
|
6-chloranyl-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-ethyl]-4H-isoquinolin-1-amine
|
train
| 3.468905
| 0
|
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