SMILES
stringlengths 17
173
| pIC50
float64 2.54
9.52
| BACE_inhibition
int64 0
1
| IMAGE
imagewidth (px) 300
300
| SELFIES
stringlengths 83
694
| InChI
stringlengths 61
373
| IUPAC
stringclasses 547
values | template
stringlengths 71
285
| __index_level_0__
int64 0
15.1k
|
|---|---|---|---|---|---|---|---|---|
Brc1cc(ccc1)C12N=C(OC1CCCC2)N | 3.69897 | 0 | [Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][O][O][C][Ring1][Branch1][C][C][C][C][Ring1][=Branch2][N] | InChI=1S/C13H15BrN2O/c14-10-5-3-4-9(8-10)13-7-2-1-6-11(13)17-12(15)16-13/h3-5,8,11H,1-2,6-7H2,(H2,15,16) | null | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.699 M. | 15,103 |
|
O1C2CCCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1 | 3.69897 | 0 | [O][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C] | InChI=1S/C19H20N4O2/c20-18-23-19(10-3-1-9-16(19)25-18)13-6-5-7-14(12-13)22-17(24)15-8-2-4-11-21-15/h2,4-8,11-12,16H,1,3,9-10H2,(H2,20,23)(H,22,24) | null | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.699 M. | 15,104 |
|
O=C1N(C)C(=N[C@](C1)(CCc1ccccc1)C)N | 3.69897 | 0 | [O][=C][N][Branch1][C][C][C][=Branch2][Ring1][Branch1][=N][C@][Branch1][Ring2][C][Ring1][#Branch1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N] | InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m0/s1 | (6S)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one | The {type_1}{entity_1} represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.699 M. | 15,105 |
|
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1ncccc1)N | 3.628932 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring2][Ring1][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N] | InChI=1S/C20H24ClN5O/c1-13(2)9-16(11-19(27)24-12-15-5-3-4-8-23-15)26-18-7-6-14(21)10-17(18)25-20(26)22/h3-8,10,13,16H,9,11-12H2,1-2H3,(H2,22,25)(H,24,27) | 3-(2-amino-5-chlorobenzimidazol-1-yl)-5-methyl-N-(pyridin-2-ylmethyl)hexanamide | The {type_1}{entity_1} represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.629 M. | 15,107 |
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CC1)CC)N | 3.614394 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][N][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][N] | InChI=1S/C16H21ClN4O/c1-2-12(8-15(22)19-9-10-3-4-10)21-14-6-5-11(17)7-13(14)20-16(21)18/h5-7,10,12H,2-4,8-9H2,1H3,(H2,18,20)(H,19,22) | 3-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)pentanamide | The {type_1}{entity_1} represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.614 M. | 15,108 |
|
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NC(C)C)N | 3.609065 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N] | InChI=1S/C17H25ClN4O/c1-10(2)7-13(9-16(23)20-11(3)4)22-15-6-5-12(18)8-14(15)21-17(22)19/h5-6,8,10-11,13H,7,9H2,1-4H3,(H2,19,21)(H,20,23) | 3-(2-amino-5-chlorobenzimidazol-1-yl)-5-methyl-N-propan-2-ylhexanamide | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.609 M. | 15,109 |
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1cc(F)ccc1)N | 3.603801 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N] | InChI=1S/C18H18ClFN4O/c19-13-6-7-16-15(10-13)23-18(21)24(16)8-2-5-17(25)22-11-12-3-1-4-14(20)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H2,21,23)(H,22,25) | 4-(2-amino-5-chlorobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]butanamide | The {type_1}{entity_1} represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.604 M. | 15,110 |
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc(ccn3)C)c2cc1)(C)C | 3.60206 | 0 | [Cl][C][=C][C][C][C][Branch2][Ring2][#Branch1][N][=C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Branch1][C][C][C] | InChI=1S/C24H25ClN4/c1-16-11-12-26-23(27-16)21(13-17-7-5-4-6-8-17)28-22-20-10-9-19(25)14-18(20)15-24(2,3)29-22/h4-12,14,21H,13,15H2,1-3H3,(H,28,29) | 6-chloro-3,3-dimethyl-N-[1-(4-methylpyrimidin-2-yl)-2-phenylethyl]-2,4-dihydroisoquinolin-1-imine | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.602 M. | 15,111 |
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC1CC[NH2+]C1)CC)N | 3.568636 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH2+1][C][Ring1][Branch1][C][C][N] | InChI=1S/C18H26ClN5O/c1-2-14(10-17(25)22-8-6-12-5-7-21-11-12)24-16-4-3-13(19)9-15(16)23-18(24)20/h3-4,9,12,14,21H,2,5-8,10-11H2,1H3,(H2,20,23)(H,22,25)/p+1 | null | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.569 M. | 15,113 |
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NC1CC[NH+](CC1)C)N | 3.488117 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][=C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][N] | InChI=1S/C17H24ClN5O/c1-22-9-6-13(7-10-22)20-16(24)3-2-8-23-15-5-4-12(18)11-14(15)21-17(23)19/h4-5,11,13H,2-3,6-10H2,1H3,(H2,19,21)(H,20,24)/p+1 | null | The {type_1}{entity_1} represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.488 M. | 15,114 |
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3oc(nn3)C)c2cc1)(C)C | 3.468905 | 0 | [Cl][C][=C][C][C][C][Branch2][Ring2][=Branch1][N][=C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][Branch1][C][C][C] | InChI=1S/C22H23ClN4O/c1-14-26-27-21(28-14)19(11-15-7-5-4-6-8-15)24-20-18-10-9-17(23)12-16(18)13-22(2,3)25-20/h4-10,12,19H,11,13H2,1-3H3,(H,24,25) | 6-chloro-3,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-2,4-dihydroisoquinolin-1-imine | The {type_1}{entity_1} represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.469 M. | 15,115 |
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1ncccc1)N | 3.37059 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][N][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N] | InChI=1S/C17H18ClN5O/c18-12-6-7-15-14(10-12)22-17(19)23(15)9-3-5-16(24)21-11-13-4-1-2-8-20-13/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,22)(H,21,24) | 4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide | The {type_1}{entity_1} represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.371 M. | 15,118 |
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC[NH+]1CCOCC1)CC)N | 3.356547 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][S][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][N] | InChI=1S/C18H26ClN5O2/c1-2-14(12-17(25)21-5-6-23-7-9-26-10-8-23)24-16-4-3-13(19)11-15(16)22-18(24)20/h3-4,11,14H,2,5-10,12H2,1H3,(H2,20,22)(H,21,25)/p+1 | null | The {type_1}{entity_1} represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 3.357 M. | 15,119 |
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C)C)CC)N | 3.158015 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][O][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][N] | InChI=1S/C15H21ClN4O/c1-4-11(8-14(21)18-9(2)3)20-13-6-5-10(16)7-12(13)19-15(20)17/h5-7,9,11H,4,8H2,1-3H3,(H2,17,19)(H,18,21) | 3-(2-amino-5-chlorobenzimidazol-1-yl)-N-propan-2-ylpentanamide | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.158 M. | 15,122 |
|
Clc1cc2nc([nH]c2cc1)N | 3.136083 | 0 | [Cl][C][=C][C][N][=C][Branch1][=Branch2][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][N] | InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11) | 6-chloro-1H-benzimidazol-2-amine | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.136 M. | 15,123 |
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NCC[NH+]1CCOCC1)N | 3.082495 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][=N][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N] | InChI=1S/C17H24ClN5O2/c18-13-3-4-15-14(12-13)21-17(19)23(15)6-1-2-16(24)20-5-7-22-8-10-25-11-9-22/h3-4,12H,1-2,5-11H2,(H2,19,21)(H,20,24)/p+1 | null | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.082 M. | 15,124 |
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N | 3 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][N] | InChI=1S/C18H20ClN5O/c1-2-14(10-17(25)22-11-13-5-3-4-8-21-13)24-16-7-6-12(19)9-15(16)23-18(24)20/h3-9,14H,2,10-11H2,1H3,(H2,20,23)(H,22,25) | 3-(2-amino-5-chlorobenzimidazol-1-yl)-N-(pyridin-2-ylmethyl)pentanamide | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 3.000 M. | 15,126 |
|
Brc1cc(ccc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 2.953115 | 0 | [Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | InChI=1S/C14H14BrN3O/c1-18-13(19)7-12(17-14(18)16)11-6-10(11)8-3-2-4-9(15)5-8/h2-5,7,10-11H,6H2,1H3,(H2,16,17) | 2-amino-6-[2-(3-bromophenyl)cyclopropyl]-3-methylpyrimidin-4-one | The {type_1}{entity_1} represents a molecule that has a pIC50 of the human beta-secretase 1 (BACE-1) of 2.953 M. | 15,127 |
|
O=C1N(C)C(=NC(=C1)C1CC1c1cc(ccc1)-c1ccccc1)N | 2.733298 | 0 | [O][=C][N][Branch1][C][C][C][=Branch2][Ring1][#C][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | InChI=1S/C20H19N3O/c1-23-19(24)12-18(22-20(23)21)17-11-16(17)15-9-5-8-14(10-15)13-6-3-2-4-7-13/h2-10,12,16-17H,11H2,1H3,(H2,21,22) | 2-amino-3-methyl-6-[2-(3-phenylphenyl)cyclopropyl]pyrimidin-4-one | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 2.733 M. | 15,128 |
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CC1)N | 2.544546 | 0 | [Cl][C][=C][C][N][=C][Branch2][Ring1][=Branch2][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][N] | InChI=1S/C15H19ClN4O/c16-11-5-6-13-12(8-11)19-15(17)20(13)7-1-2-14(21)18-9-10-3-4-10/h5-6,8,10H,1-4,7,9H2,(H2,17,19)(H,18,21) | 4-(2-amino-5-chlorobenzimidazol-1-yl)-N-(cyclopropylmethyl)butanamide | The {type_1}{entity_1} represents a molecule that has a negative log10 of the 50% inhibitory concentration of BACE-1 of 2.545 M. | 15,129 |
Subsets and Splits