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 COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1 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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COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 0
|
|
Based on the SMILES COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1, 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}.
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 0
|
|
The SMILES COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1 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}.
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
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}
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 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: COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
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#}
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 0
|
|
User: Can you tell me if the molecule with the SMILES COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1 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}.
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 0
|
|
User: Is the molecule with the SMILES COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1 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}.
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 0
|
|
The compound with the SMILES COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.495 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 0
|
|
Based on the SMILES COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.495 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 0
|
|
The SMILESCOc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.495 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)
|
4-[1-(4-methoxyphenyl)-2-phenylethyl]-1,3-thiazol-2-amine
|
train
| 4.49485
| 0
|
|
The compound with the SMILES of Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1 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}.
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
Based on the SMILES representation Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1, 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}.
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
The SMILES Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1 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}.
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
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}
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
Task: Please generate a molecule SMILES based on the text description below.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
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#}
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
User: Can you tell me if the molecule with the SMILES Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1 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}.
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
User: Is the molecule with the SMILES Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1 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}.
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
The compound with the SMILES Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.405 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
Based on the SMILES Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.405 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
The SMILESCc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.405 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
|
InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)
|
2-amino-3-methyl-6-[2-[4-(2-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 4.404504
| 0
|
|
The chemical with the SMILES of NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1 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}.
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
Based on the SMILES representation NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1, 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}.
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
The SMILES NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1 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}.
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
SMILES: NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
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}
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
Task: Please give me a SMILES based on the text description.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
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#}
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
User: Can you derive if the molecule with the SMILES NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1 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}.
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
User: Is the molecule with the SMILES NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1 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}.
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
The compound with the SMILES NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.385 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
Based on the SMILES NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.385 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
The SMILESNC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.385 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
|
[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2]
|
InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
|
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide
|
train
| 4.385103
| 0
|
|
The compound with the SMILES of COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C 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}.
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
Based on the SMILES representation COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C, 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}.
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
The SMILES COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C 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}.
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Molecule SMILES: COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
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}
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
Task: Please create a molecule SMILES based on the description below.
Description: A molecule that is not inhibitory of BACE-1.
Result: COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
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#}
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
User: Can you tell me if the molecule with the SMILES COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C 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}.
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
User: Is the molecule with the SMILES COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C 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}.
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
The compound with the SMILES COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.347 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
Based on the SMILES COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.347 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
The SMILESCOc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.347 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
|
InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m1/s1
|
(5R)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
|
train
| 4.346788
| 0
|
|
The compound with the SMILES of O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
Based on the SMILES representation O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1, 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
The SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
SMILES: O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
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}
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
Task: Please give me a molecule SMILES based on the description below.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
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#}
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
User: Can you tell me if the molecule with the SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
User: Is the molecule with the SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
The compound with the SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.328 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
Based on the SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.328 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
The SMILESO=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.328 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(3-phenylmorpholin-4-yl)methanone
|
train
| 4.327902
| 0
|
|
The compound with the SMILES of O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
Based on the SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1, 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
The SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
SMILES: O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
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}
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
Task: Please give me a molecule SMILES based on the description below.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
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#}
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
User: Can you estimate if the molecule with the SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
User: Is the molecule with the SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1 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}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
The compound with the SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.244 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
Based on the SMILES O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.244 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
The SMILESO=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.244 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/p+1
|
[4-(2-bromophenyl)pyrrolidin-1-ium-3-yl]-(2-phenylpiperidin-1-yl)methanone
|
train
| 4.244125
| 0
|
|
The compound with the SMILES of CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 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(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
Based on the SMILES CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1, 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(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
The SMILES CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 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}.
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
SMILES: CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
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}
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
Task: Please create a molecule SMILES based on the text description below.
Description: A molecule that is not inhibitory of BACE-1.
Result: CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
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(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
User: Can you derive if the molecule with the SMILES CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 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}.
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
User: Is the molecule with the SMILES CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 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}.
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
The compound with the SMILES CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.152 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
Based on the SMILES CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.152 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
The SMILESCC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.152 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/p+1
|
[2-benzyl-4-[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]phenoxy]-1-hydroxybutan-2-yl]azanium
|
train
| 4.151811
| 0
|
|
The chemical with the SMILES of CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)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}.
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
Based on the SMILES CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)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}.
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
The SMILES CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N 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)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
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}
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
Task: Please create a molecule SMILES based on the description.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)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#}
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
User: Can you derive if the molecule with the SMILES CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)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}.
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
User: Is the molecule with the SMILES CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)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}.
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
The compound with the SMILES CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.000 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
Based on the SMILES CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 4.000 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
The SMILESCC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 4.000 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N]
|
InChI=1S/C18H20N4/c1-12(2)16-17(19)22-18(3,21-16)15-8-4-6-13(10-15)14-7-5-9-20-11-14/h4-12H,1-3H3,(H2,19,22)
|
2-methyl-5-propan-2-yl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
|
train
| 4
| 0
|
|
The chemical with the SMILES of CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1 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}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 0
|
|
Based on the SMILES representation CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1, 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}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 0
|
|
The SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1 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}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 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)c2ncccn2)=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)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 0
|
|
Task: Please create a molecule SMILES based on the text description.
Description: A molecule that is not inhibitory of BACE-1.
Result: CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 0
|
|
User: Can you tell me if the molecule with the SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 0
|
|
User: Is the molecule with the SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 0
|
|
The compound with the SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.863 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 0
|
|
Based on the SMILES CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.863 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)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 0
|
|
The SMILESCC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.863 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)c2ncccn2)=N1
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=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][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O]
|
InChI=1S/C23H23ClN4/c1-23(2)15-17-14-18(24)9-10-19(17)21(28-23)27-20(22-25-11-6-12-26-22)13-16-7-4-3-5-8-16/h3-12,14,20H,13,15H2,1-2H3,(H,27,28)
|
6-chloranyl-3,3-dimethyl-N-(2-phenyl-1-pyrimidin-2-yl-ethyl)-4H-isoquinolin-1-amine
|
train
| 3.862963
| 0
|
|
The chemical with the SMILES of Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1 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}.
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
|
Based on the SMILES representation Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1, 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}.
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
|
The SMILES Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1 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}.
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
SMILES: Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
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}
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
|
Task: Please give me a molecule SMILES based on the description below.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
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#}
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
|
User: Can you tell me if the molecule with the SMILES Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1 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}.
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
|
User: Is the molecule with the SMILES Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1 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}.
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
|
The compound with the SMILES Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.783 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
|
Based on the SMILES Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.783 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
|
The SMILESCc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.783 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1]
|
InChI=1S/C19H19N3OS/c1-11-3-8-17(24-11)13-6-4-12(5-7-13)14-9-15(14)16-10-18(23)22(2)19(20)21-16/h3-8,10,14-15H,9H2,1-2H3,(H2,20,21)
|
2-amino-3-methyl-6-[2-[4-(5-methylthiophen-2-yl)phenyl]cyclopropyl]pyrimidin-4-one
|
train
| 3.782516
| 0
|
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