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 Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1 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}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 0 |
|
Based on the SMILES representation Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1, the molecule is not inhibitory of the human beta-secretase 1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 0 |
|
The SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1 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}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 0 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
SMILES: Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 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: Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
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#}
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 0 |
|
User: Can you tell me if the molecule with the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1 is inhibitory of BACE-1?
Assistant: No, this molecule is not inhibitory of BACE-1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 0 |
|
User: Is the molecule with the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1 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}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 0 |
|
The compound with the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.371 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 0 |
|
Based on the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.371 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 0 |
|
The SMILESNc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.371 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
|
InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
|
train
| 3.37059 | 0 |
|
The chemical with the SMILES of CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1 shows no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
Based on the SMILES representation CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=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)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
The SMILES CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1 represents a molecule that is notidentified as inhibitory of BACE-1.
|
The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
SMILES: CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
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}
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
Task: Please create a SMILES based on the description below.
Description: A molecule that is not inhibitory of the human beta-secretase 1.
Result: CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=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)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
User: Can you tell me if the molecule with the SMILES CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1 is inhibitory of the human beta-secretase 1?
Assistant: No, this molecule is not inhibitory of the human beta-secretase 1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
User: Is the molecule with the SMILES CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1 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}.
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
The compound with the SMILES CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.195 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
Based on the SMILES CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.195 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
The SMILESCC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.195 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H22N6/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19-23-25-26-24-19)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24,25,26)
|
3,3-dimethyl-N-[2-phenyl-1-(1H-tetrazol-5-yl)ethyl]-4H-isoquinolin-1-amine
|
train
| 3.194771 | 0 |
|
The compound with the SMILES of Nc1nc2cc(Cl)ccc2[nH]1 exhibits no inhibition of the human beta-secretase 1 (BACE-1).
|
The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 0 |
|
Based on the SMILES Nc1nc2cc(Cl)ccc2[nH]1, the molecule is not inhibitory of the human beta-secretase 1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 0 |
|
The SMILES Nc1nc2cc(Cl)ccc2[nH]1 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}.
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 0 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: Nc1nc2cc(Cl)ccc2[nH]1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 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: Nc1nc2cc(Cl)ccc2[nH]1
|
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#}
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 0 |
|
User: Can you derive if the molecule with the SMILES Nc1nc2cc(Cl)ccc2[nH]1 is inhibitory of BACE-1?
Assistant: No, this molecule is not inhibitory of BACE-1.
|
User: Can you {#tell me|derive|estimate!} if the molecule with the {SMILES__description} {SMILES#} is {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, this molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 0 |
|
User: Is the molecule with the SMILES Nc1nc2cc(Cl)ccc2[nH]1 inhibitory of the human beta-secretase 1?
Assistant: No, it is not inhibitory of the human beta-secretase 1.
|
User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 0 |
|
The compound with the SMILES Nc1nc2cc(Cl)ccc2[nH]1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.136 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 0 |
|
Based on the SMILES Nc1nc2cc(Cl)ccc2[nH]1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.136 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 0 |
|
The SMILESNc1nc2cc(Cl)ccc2[nH]1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.136 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2[nH]1
|
Nc1nc2cc(Cl)ccc2[nH]1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
|
5-chloranyl-1H-benzimidazol-2-amine
|
train
| 3.136083 | 0 |
|
The compound with the SMILES of Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1 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}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
|
Based on the SMILES representation Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1, the molecule is not inhibitory of the human beta-secretase 1.
|
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
|
The SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1 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}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
SMILES: Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: False
|
Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
|
Task: Please create a SMILES based on the description below.
Description: A molecule that is not inhibitory of BACE-1.
Result: Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
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#}
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
|
User: Can you tell me if the molecule with the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1 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}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
|
User: Is the molecule with the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1 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}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
|
The compound with the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 2.545 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
|
Based on the SMILES Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 2.545 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
|
The SMILESNc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 2.545 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1
|
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
|
InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21)
|
4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide
|
train
| 2.544546 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.