p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
O=c1n(-c2cccc(F)c2)nc2c(NC3CCCCC3)nc3ccccc3n12 | Cc1cccc(-n2nc3c(NC4CCCCC4)nc4ccccc4n3c2=O)c1 | No | 0.96956 |
O=c1n(-c2ccc(Cl)cc2)nc2c(NC3CCCCC3)nc3ccccc3n12 | O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12 | No | 0.983834 |
O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12 | CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.956322 |
O=C(Cc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.974742 |
CCC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.988359 |
O=c1n(-c2cccc(F)c2)nc2c(NC3CCCCC3)nc3ccccc3n12 | CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.94457 |
Cc1cccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)c1 | Cn1c(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n2c2ccccc21 | No | 0.887133 |
CCC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | Nc1cccc2c1nc(N)c1nn(-c3ccccc3)c(=O)n12 | No | 0.910329 |
O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ccccc3n12 | O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12 | No | 0.995327 |
Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12 | No | 0.917146 |
O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12 | No | 0.853409 |
C#CCn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 | O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12 | No | 0.846482 |
Cn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 | O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12 | No | 0.853261 |
CCCn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 | O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12 | No | 0.845416 |
Nc1cccc2c1nc(N)c1nn(-c3ccccc3)c(=O)n12 | CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.914188 |
CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | Cc1cccc(-n2nc3c(NC4CCCCC4)nc4ccccc4n3c2=O)c1 | No | 0.937149 |
O=c1[nH]c2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.967662 |
Nc1nc2c(NCc3ccccc3)cccc2n2c(=O)n(-c3ccccc3)nc12 | Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | No | 0.907745 |
Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | No | 0.957729 |
COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | No | 0.951981 |
COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | Cc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.95936 |
O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | Cc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.968983 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2OC)cc1 | No | 0.727626 |
Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | No | 0.965937 |
COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1 | COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.854606 |
Cc1ccc(-n2nc3c(=O)n(C)c4ccccc4n3c2=O)cc1 | COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.890785 |
O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | No | 0.868145 |
COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | No | 0.960097 |
O=c1n(-c2ccc(Cl)cc2)nc2c(NC3CCCCC3)nc3ccccc3n12 | Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | No | 0.914188 |
Nc1nc2c(NCc3ccccc3)cccc2n2c(=O)n(-c3ccccc3)nc12 | Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.917633 |
Cc1cccc(-n2nc3c(NC4CCCC4)nc4ccccc4n3c2=O)c1 | Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | No | 0.908163 |
O=c1[nH]c2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.947689 |
Nc1nc2c(NCc3ccccc3)cccc2n2c(=O)n(-c3ccccc3)nc12 | Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | No | 0.921749 |
COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | No | 0.871795 |
O=c1[nH]c2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | No | 0.949939 |
O=c1n(-c2ccc(Cl)cc2)nc2c(NC3CCCCC3)nc3ccccc3n12 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | No | 0.865017 |
Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | No | 0.892435 |
Cc1ccc(-n2nc3c(=O)n(C)c4ccccc4n3c2=O)cc1 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | No | 0.897025 |
Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.870629 |
COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.900826 |
COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | Cc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.868605 |
COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | Cn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 | No | 0.901961 |
Cc1ccc(-n2nc3c(=O)n(C)c4ccccc4n3c2=O)cc1 | Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | No | 0.858889 |
O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.917633 |
COc1ccc(C(=O)Nc2ccccc2N(C)C(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.678883 |
COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(N(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.719141 |
Cc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.979849 |
C#CCn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.885097 |
Cn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.913146 |
COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.976161 |
O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.981084 |
CCCn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.886105 |
Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | No | 0.953012 |
O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ccccc3n12 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.855682 |
O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.836303 |
Cc1ccc(-n2nc3c(=O)n(C)c4ccccc4n3c2=O)cc1 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.899422 |
O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.846847 |
Nc1nc2c(NCc3ccccc3)cccc2n2c(=O)n(-c3ccccc3)nc12 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | No | 0.842697 |
Cn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 | Cc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.90289 |
O=c1n(-c2cccc(F)c2)nc2c(NC3CCCCC3)nc3ccccc3n12 | Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | No | 0.934483 |
Cc1cccc(-n2nc3c(NC4CCCC4)nc4ccccc4n3c2=O)c1 | Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | No | 0.905192 |
Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 | Cc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.893617 |
COc1ccc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.641956 |
CCc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.68662 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.678392 |
COc1ccc(C(=O)N(C)c2ccccc2N(C)C(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.6777 |
COc1ccc(C(=O)Nc2c(OC)ccc(OC)c2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.628571 |
COc1ccc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.915129 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.706294 |
O=c1[nH]c2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 | No | 0.897887 |
Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 | Cc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 | No | 0.869312 |
CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2cccc(F)c2)cc1 | COc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.720532 |
COc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1 | COc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.780718 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(=O)C(F)(F)F)cc2)cc1 | COc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.76779 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.768166 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.655608 |
COc1ccc(C(=O)Nc2c(OC)ccc(OC)c2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.61203 |
C=Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.683453 |
COc1ccc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 1 |
COc1ccc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.714511 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.677419 |
COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | No | 0.712121 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(N(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.707373 |
CCC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.963261 |
CCc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.678967 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | No | 0.827434 |
COc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | No | 0.696498 |
CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.965318 |
O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.960875 |
O=C(Cc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.977038 |
O=c1n(-c2ccccc2)nc2c(NCc3ccccc3)nc3ccccc3n12 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.95397 |
Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.929495 |
O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.844847 |
O=c1n(-c2ccccc2)nc2c(NCCCc3ccccc3)nc3ccccc3n12 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.975694 |
O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ccccc3n12 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.958668 |
O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.941375 |
Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | No | 0.686957 |
COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 | No | 0.933857 |
COc1ccc(C(=O)Nc2ccc(Cl)cc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.646667 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2OC)cc1 | COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | No | 0.626374 |
Subsets and Splits