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 chemical with the SMILES of Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 exhibits 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-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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Based on the SMILES Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1, the molecule is inhibitory of BACE-1. | Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}. | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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The SMILES Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 represents a molecule that is identified 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}. | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
SMILES: Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any other words.
Result: True | 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-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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Task: Please create a SMILES based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Result: Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | 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-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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User: Can you estimate if the molecule with the SMILES Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 is inhibitory of the human beta-secretase 1?
Assistant: Yes, this molecule is 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-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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User: Is the molecule with the SMILES Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 inhibitory of the human beta-secretase 1?
Assistant: Yes, it is 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-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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The compound with the SMILES Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 9.155 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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Based on the SMILES Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 9.155 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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The SMILESCc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 9.155 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | train | 9.154902 | 1 |
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The chemical with the SMILES of CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 displays 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}. | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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Based on the SMILES CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1, the molecule is inhibitory of BACE-1. | Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}. | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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The SMILES CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 represents a molecule that is identified as inhibitory of BACE-1. | The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}. | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: True | 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} | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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Task: Please generate a SMILES based on the text description below.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Result: CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | 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#} | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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User: Can you estimate if the molecule with the SMILES CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 is inhibitory of the human beta-secretase 1?
Assistant: Yes, this molecule is 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}. | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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User: Is the molecule with the SMILES CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 inhibitory of the human beta-secretase 1?
Assistant: Yes, it is 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}. | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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The compound with the SMILES CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.854 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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Based on the SMILES CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.854 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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The SMILESCCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.854 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | [C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | train | 8.853872 | 1 |
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The compound with the SMILES of CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 exhibits 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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Based on the SMILES representation CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2, the molecule is 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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The SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 represents a molecule that is identified 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any other words.
Result: True | 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} | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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Task: Please give me a SMILES based on the text description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Result: CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | 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#} | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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User: Can you estimate if the molecule with the SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 is inhibitory of BACE-1?
Assistant: Yes, this molecule is 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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User: Is the molecule with the SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 inhibitory of the human beta-secretase 1?
Assistant: Yes, it is 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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The compound with the SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.699 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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Based on the SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.699 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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The SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.699 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | train | 8.69897 | 1 |
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The chemical with the SMILES of CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F shows 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}. | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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Based on the SMILES CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F, the molecule is 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}. | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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The SMILES CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F represents a molecule that is identified 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}. | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Molecule SMILES: CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any other words.
Result: True | 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} | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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Task: Please generate a SMILES based on the text description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Result: CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | 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#} | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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User: Can you estimate if the molecule with the SMILES CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F is inhibitory of the human beta-secretase 1?
Assistant: Yes, this molecule is 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}. | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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User: Is the molecule with the SMILES CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F inhibitory of the human beta-secretase 1?
Assistant: Yes, it is 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}. | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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The compound with the SMILES CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.699 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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Based on the SMILES CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.699 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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The SMILESCCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.699 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/p+1/t19-,22+,24-,26+/m1/s1 | [(3R,4S,5S)-5-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium | train | 8.69897 | 1 |
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The compound with the SMILES of CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 exhibits 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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Based on the SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2, the molecule is 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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The SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 represents a molecule that is identified 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Molecule SMILES: CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any other words.
Result: True | 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} | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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Task: Please generate a molecule SMILES based on the description.
Description: A molecule that is inhibitory of BACE-1.
Result: CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | 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#} | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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User: Can you tell me if the molecule with the SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 is inhibitory of BACE-1?
Assistant: Yes, this molecule is 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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User: Is the molecule with the SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 inhibitory of the human beta-secretase 1?
Assistant: Yes, it is 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}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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The compound with the SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.699 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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Based on the SMILES CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.699 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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The SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.699 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | train | 8.69897 | 1 |
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The chemical with the SMILES of CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 exhibits 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}. | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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Based on the SMILES CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1, the molecule is inhibitory of BACE-1. | Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}. | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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The SMILES CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 represents a molecule that is identified 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}. | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any other words.
Result: True | 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} | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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Task: Please create a SMILES based on the text description below.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Result: CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | 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#} | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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User: Can you estimate if the molecule with the SMILES CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 is inhibitory of the human beta-secretase 1?
Assistant: Yes, this molecule is 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}. | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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User: Is the molecule with the SMILES CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 inhibitory of BACE-1?
Assistant: Yes, it is 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}. | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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The compound with the SMILES CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.699 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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Based on the SMILES CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.699 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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The SMILESCCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.699 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 | [C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | train | 8.69897 | 1 |
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The chemical with the SMILES of CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 displays 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}. | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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Based on the SMILES representation CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2, the molecule is 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}. | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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The SMILES CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 represents a molecule that is identified as inhibitory of BACE-1. | The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}. | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: True | 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} | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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Task: Please generate a molecule SMILES based on the description below.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Result: CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | 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#} | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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User: Can you derive if the molecule with the SMILES CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 is inhibitory of BACE-1?
Assistant: Yes, this molecule is 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}. | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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User: Is the molecule with the SMILES CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 inhibitory of BACE-1?
Assistant: Yes, it is 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}. | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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The compound with the SMILES CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.602 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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Based on the SMILES CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.602 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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The SMILESCCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.602 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][#Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | train | 8.60206 | 1 |
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The chemical with the SMILES of CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 displays 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)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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Based on the SMILES representation CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1, the molecule is inhibitory of BACE-1. | Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}. | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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The SMILES CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 represents a molecule that is identified 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(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: True | 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)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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Task: Please generate a molecule SMILES based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Result: CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | 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)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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User: Can you tell me if the molecule with the SMILES CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 is inhibitory of the human beta-secretase 1?
Assistant: Yes, this molecule is 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(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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User: Is the molecule with the SMILES CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 inhibitory of BACE-1?
Assistant: Yes, it is inhibitory of BACE-1. | User: Is the molecule with the {SMILES__description} {SMILES#} {BACE_inhibition__names__adjective}?
Assistant: {BACE_inhibition#No&Yes}, it is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}. | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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The compound with the SMILES CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.602 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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Based on the SMILES CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.602 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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The SMILESCC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.602 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1] | InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/p+1/t29-,30+,31+,32-/m1/s1 | [(2R,3S)-2-hydroxy-3-[[(1R,3S)-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexanecarbonyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | train | 8.60206 | 1 |
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The compound with the SMILES of CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 shows 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}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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Based on the SMILES representation CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1, the molecule is 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}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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The SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 represents a molecule that is identified 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}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: True | 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} | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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Task: Please create a molecule SMILES based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Result: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | 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#} | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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User: Can you derive if the molecule with the SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 is inhibitory of the human beta-secretase 1?
Assistant: Yes, this molecule is 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}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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User: Is the molecule with the SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 inhibitory of BACE-1?
Assistant: Yes, it is 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}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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The compound with the SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.523 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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Based on the SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.523 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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The SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.523 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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The compound with the SMILES of CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 shows 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}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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Based on the SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1, the molecule is inhibitory of BACE-1. | Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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The SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 represents a molecule that is identified as inhibitory of BACE-1. | The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any extra words.
Result: True | 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} | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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Task: Please generate a SMILES based on the description.
Description: A molecule that is inhibitory of BACE-1.
Result: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | 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#} | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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User: Can you estimate if the molecule with the SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 is inhibitory of BACE-1?
Assistant: Yes, this molecule is 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}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
|
User: Is the molecule with the SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 inhibitory of the human beta-secretase 1?
Assistant: Yes, it is 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}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
|
The compound with the SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.523 M. | The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
|
Based on the SMILES CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.523 M. | Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
|
The SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.523 M. | The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}. | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | train | 8.522879 | 1 |
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