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 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](OCC)CC[NH2+]2)c1 shows inhibition of the human beta-secretase 1 (BACE-1).
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The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 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](OCC)CC[NH2+]2)c1, the molecule is inhibitory of BACE-1.
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Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 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](OCC)CC[NH2+]2)c1 represents a molecule that is identified as inhibitory of BACE-1.
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The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 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: 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](OCC)CC[NH2+]2)c1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any other words.
Result: True
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Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 1 |
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Task: Please generate a 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](OCC)CC[NH2+]2)c1
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Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 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]2C[C@@H](OCC)CC[NH2+]2)c1 is inhibitory of the human beta-secretase 1?
Assistant: Yes, this molecule is inhibitory of the human beta-secretase 1.
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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}.
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 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](OCC)CC[NH2+]2)c1 inhibitory of BACE-1?
Assistant: Yes, it is inhibitory of BACE-1.
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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}.
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 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](OCC)CC[NH2+]2)c1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.155 M.
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The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 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](OCC)CC[NH2+]2)c1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.155 M.
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Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 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](OCC)CC[NH2+]2)c1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.155 M.
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The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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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](OCC)CC[NH2+]2)c1
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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](OCC)CC[NH2+]2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C]
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InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/p+1/t26-,27+,28-,29+/m0/s1
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1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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train
| 8.154902 | 1 |
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The chemical with the SMILES of CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 displays inhibition of the human beta-secretase 1 (BACE-1).
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The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
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train
| 8.09691 | 1 |
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Based on the SMILES CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1, the molecule is inhibitory of the human beta-secretase 1.
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Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
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train
| 8.09691 | 1 |
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The SMILES CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 represents a molecule that is identified as inhibitory of BACE-1.
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The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
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train
| 8.09691 | 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)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any other words.
Result: True
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Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
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train
| 8.09691 | 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: CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
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train
| 8.09691 | 1 |
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User: Can you tell me if the molecule with the SMILES CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 is inhibitory of the human beta-secretase 1?
Assistant: Yes, this molecule is inhibitory of the human beta-secretase 1.
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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}.
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
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train
| 8.09691 | 1 |
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User: Is the molecule with the SMILES CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 inhibitory of BACE-1?
Assistant: Yes, it is inhibitory of BACE-1.
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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}.
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
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train
| 8.09691 | 1 |
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The compound with the SMILES CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.097 M.
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The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
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train
| 8.09691 | 1 |
|
Based on the SMILES CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.097 M.
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Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
|
train
| 8.09691 | 1 |
|
The SMILESCC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.097 M.
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The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
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[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2]
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InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
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[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
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train
| 8.09691 | 1 |
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The compound with the SMILES of CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 displays inhibition of the human beta-secretase 1 (BACE-1).
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The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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train
| 8.09691 | 1 |
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Based on the SMILES CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2, the molecule is inhibitory of the human beta-secretase 1.
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Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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train
| 8.09691 | 1 |
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The SMILES CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 represents a molecule that is identified as inhibitory of the human beta-secretase 1.
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The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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train
| 8.09691 | 1 |
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Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
SMILES: CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
Constraint: Even if you are uncertain, you must pick either "True" or "False" without using any other words.
Result: True
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Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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train
| 8.09691 | 1 |
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Task: Please generate a SMILES based on the text description below.
Description: A molecule that is inhibitory of BACE-1.
Result: CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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train
| 8.09691 | 1 |
|
User: Can you derive if the molecule with the SMILES CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 is inhibitory of BACE-1?
Assistant: Yes, this molecule is inhibitory of BACE-1.
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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}.
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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train
| 8.09691 | 1 |
|
User: Is the molecule with the SMILES CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 inhibitory of BACE-1?
Assistant: Yes, it is inhibitory of BACE-1.
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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}.
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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train
| 8.09691 | 1 |
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The compound with the SMILES CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.097 M.
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The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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train
| 8.09691 | 1 |
|
Based on the SMILES CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.097 M.
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Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
|
train
| 8.09691 | 1 |
|
The SMILESCC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.097 M.
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The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
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[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1]
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InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
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(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
|
train
| 8.09691 | 1 |
|
The chemical with the SMILES of CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O exhibits inhibition of the human beta-secretase 1 (BACE-1).
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The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
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InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
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(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
Based on the SMILES representation CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O, the molecule is inhibitory of the human beta-secretase 1.
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Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
|
InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
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(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
The SMILES CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O 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(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
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InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
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(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
Constraint: Even if you are not sure, 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}
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
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InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
|
(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
Task: Please generate a SMILES based on the description below.
Description: A molecule that is inhibitory of BACE-1.
Result: CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
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InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
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(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
User: Can you derive if the molecule with the SMILES CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O 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}.
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
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InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
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(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
User: Is the molecule with the SMILES CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O 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}.
|
CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
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InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
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(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
The compound with the SMILES CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.097 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
|
[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
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InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
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(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
Based on the SMILES CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.097 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
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InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
|
(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
The SMILESCC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 8.097 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
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CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O
|
[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=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@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O]
|
InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1
|
(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
|
train
| 8.09691 | 1 |
|
The chemical with the SMILES of CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 displays inhibition of the human beta-secretase 1 (BACE-1).
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The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
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train
| 8.070581 | 1 |
|
Based on the SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21, the molecule is inhibitory of the human beta-secretase 1.
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Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
|
train
| 8.070581 | 1 |
|
The SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 represents a molecule that is identified as inhibitory of BACE-1.
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The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
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train
| 8.070581 | 1 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Molecule SMILES: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
Constraint: Even if you are not sure, 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}
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
|
train
| 8.070581 | 1 |
|
Task: Please give me a SMILES based on the description.
Description: A molecule that is inhibitory of BACE-1.
Result: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
|
train
| 8.070581 | 1 |
|
User: Can you derive if the molecule with the SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 is inhibitory of BACE-1?
Assistant: Yes, this molecule is inhibitory of BACE-1.
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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}.
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
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train
| 8.070581 | 1 |
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User: Is the molecule with the SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 inhibitory of BACE-1?
Assistant: Yes, it is inhibitory of BACE-1.
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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}.
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
|
train
| 8.070581 | 1 |
|
The compound with the SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.071 M.
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The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
|
train
| 8.070581 | 1 |
|
Based on the SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.071 M.
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Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
|
train
| 8.070581 | 1 |
|
The SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 8.071 M.
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The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
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[C][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@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S]
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InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1
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[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium
|
train
| 8.070581 | 1 |
|
The chemical with the SMILES of CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 displays inhibition of the human beta-secretase 1 (BACE-1).
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The {#compound|chemical!} with the {SMILES__description} of {SMILES#} {#shows|exhibits|displays!} {BACE_inhibition#no &NULL}{BACE_inhibition__names__noun}.
|
CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
|
[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
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InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
|
train
| 7.958607 | 1 |
|
Based on the SMILES CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1, the molecule is inhibitory of BACE-1.
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Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
|
CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
|
CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
|
[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
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InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
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train
| 7.958607 | 1 |
|
The SMILES CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 represents a molecule that is identified as inhibitory of BACE-1.
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The {SMILES__description} {SMILES#} represents a molecule that is {BACE_inhibition#not&NULL}identified as {BACE_inhibition__names__adjective}.
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
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InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
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train
| 7.958607 | 1 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of BACE-1.
Molecule SMILES: CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=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}
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
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InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
|
train
| 7.958607 | 1 |
|
Task: Please generate a molecule SMILES based on the description.
Description: A molecule that is inhibitory of BACE-1.
Result: CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
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InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
|
train
| 7.958607 | 1 |
|
User: Can you estimate if the molecule with the SMILES CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=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}.
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
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InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
|
train
| 7.958607 | 1 |
|
User: Is the molecule with the SMILES CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=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}.
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
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InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
|
train
| 7.958607 | 1 |
|
The compound with the SMILES CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 7.959 M.
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The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
|
[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
|
InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
|
train
| 7.958607 | 1 |
|
Based on the SMILES CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 7.959 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
|
InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
|
train
| 7.958607 | 1 |
|
The SMILESCCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 7.959 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
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[C][C][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C]
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InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1
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[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
|
train
| 7.958607 | 1 |
|
The compound with the SMILES of CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)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}.
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CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
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CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
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InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
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[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
|
train
| 7.958607 | 1 |
|
Based on the SMILES CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)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}.
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CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
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InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
|
[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
|
train
| 7.958607 | 1 |
|
The SMILES CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)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(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
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InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
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[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
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train
| 7.958607 | 1 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Molecule SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any extra words.
Result: True
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Task: Please classify a molecule based on the description.
Description: A molecule that is {BACE_inhibition__names__adjective}.
{#Molecule |!}{SMILES__description}: {SMILES#}
Constraint: Even if you are {#uncertain|not sure!}, you must pick either "True" or "False" without using any {#other|extra!} words.
Result: {BACE_inhibition#False&True}
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CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
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CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
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InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
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[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
|
train
| 7.958607 | 1 |
|
Task: Please give me a molecule SMILES based on the text description below.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Result: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
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Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
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CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
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CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
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[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
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InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
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[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
|
train
| 7.958607 | 1 |
|
User: Can you estimate if the molecule with the SMILES CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)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}.
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
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InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
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[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
|
train
| 7.958607 | 1 |
|
User: Is the molecule with the SMILES CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)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}.
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
|
InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
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[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
|
train
| 7.958607 | 1 |
|
The compound with the SMILES CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 7.959 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
|
InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
|
[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
|
train
| 7.958607 | 1 |
|
Based on the SMILES CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 7.959 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
|
InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
|
[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
|
train
| 7.958607 | 1 |
|
The SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 7.959 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][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][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1]
|
InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1
|
[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
|
train
| 7.958607 | 1 |
|
The chemical with the SMILES of CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1 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}.
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
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(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
Based on the SMILES CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1, 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}.
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
|
(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
The SMILES CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1 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}.
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
|
(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Molecule SMILES: CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
Constraint: Even if you are not sure, 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}
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
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CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
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[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
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(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
Task: Please generate a molecule SMILES based on the text description below.
Description: A molecule that is inhibitory of BACE-1.
Result: CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
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CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
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CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
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[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
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InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
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(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
User: Can you tell me if the molecule with the SMILES CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1 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}.
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
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(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
User: Is the molecule with the SMILES CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1 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}.
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
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CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
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[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
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(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
The compound with the SMILES CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 7.959 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
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CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
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(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
Based on the SMILES CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1, the molecule has a negative log10 of the 50% inhibitory concentration of BACE-1 of 7.959 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
|
(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
The SMILESCCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1 represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 7.959 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
|
[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
|
(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
|
train
| 7.958607 | 1 |
|
The compound with the SMILES of C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 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}.
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
|
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
Based on the SMILES C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1, 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}.
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
|
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
The SMILES C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 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}.
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
|
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
SMILES: C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
Constraint: Even if you are not sure, you must pick either "True" or "False" without using any 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}
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
|
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
Task: Please generate a SMILES based on the description.
Description: A molecule that is inhibitory of BACE-1.
Result: C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
|
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
User: Can you estimate if the molecule with the SMILES C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 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}.
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
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InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
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[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
User: Is the molecule with the SMILES C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 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}.
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
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C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
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InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
|
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
The compound with the SMILES C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 has a pIC50 of the human beta-secretase 1 (BACE-1) of 7.921 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
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InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
|
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
Based on the SMILES C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 7.921 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
|
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
The SMILESC[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 7.921 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
|
[C][C@@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
|
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
|
train
| 7.920819 | 1 |
|
The chemical with the SMILES of C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 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}.
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
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InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
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N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
|
Based on the SMILES representation C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1, 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}.
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
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C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
|
InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
|
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
|
The SMILES C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 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}.
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
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C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
|
InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
|
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
|
Task: Please classify a molecule based on the description.
Description: A molecule that is inhibitory of the human beta-secretase 1.
Molecule SMILES: C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
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}
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
|
InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
|
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
|
Task: Please generate a SMILES based on the description below.
Description: A molecule that is inhibitory of BACE-1.
Result: C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
Task: Please {#give me|create|generate!} a {#molecule |!}{SMILES__description} based on the {#text |!}description{# below|!}.
Description: A molecule that is {BACE_inhibition#not &NULL}{BACE_inhibition__names__adjective}.
Result: {SMILES#}
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
|
InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
|
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
|
User: Can you derive if the molecule with the SMILES C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 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}.
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
|
InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
|
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
|
User: Is the molecule with the SMILES C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 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}.
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
|
InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
|
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
|
The compound with the SMILES C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 has a negative log10 of the 50% inhibitory concentration of BACE-1 of 7.921 M.
|
The compound with the {SMILES__description} {SMILES#} has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
|
InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
|
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
|
Based on the SMILES C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1, the molecule has a pIC50 of the human beta-secretase 1 (BACE-1) of 7.921 M.
|
Based on the {SMILES__description} {SMILES#}, the molecule has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
|
InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
|
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
|
The SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 7.921 M.
|
The {SMILES__description}{SMILES#} represents a molecule that has a {pIC50__names__noun} of {pIC50#} {pIC50__units}.
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N]
|
InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
|
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
|
train
| 7.920819 | 1 |
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