p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | Clc1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | No | 0.792703 |
O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.803922 |
O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.823529 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.887755 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2cc(Cl)ccc2N2CCNCC12 | No | 0.894558 |
O=C1Nc2ccccc2N2CCNCC12 | O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.79697 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.775216 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.840945 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.777457 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.843602 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.82263 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.745924 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.884034 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.815152 |
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.818462 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.823529 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.884034 |
O=C(NC(=S)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.666667 |
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.896082 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1c(Cl)cccc1Cl | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.685345 |
O=C(NCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.935484 |
COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl | No | 0.855782 |
COc1ccc(CNc2nnc(-n3ccnc3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl | No | 0.687573 |
Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.792703 |
COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.760839 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | No | 0.907692 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.915228 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.785924 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.848 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.823802 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.844928 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.910686 |
COc1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.955912 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.90223 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.833333 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 1 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.90223 |
O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.836941 |
O=C1Nc2ccccc2N2CCNC[C@H]12 | O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.79697 |
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.763791 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.778255 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.848243 |
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.833856 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.79697 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(Cl)ccc2N2CCNCC12 | No | 0.975124 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | No | 0.966833 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.90223 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.916376 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.828346 |
S=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.8 |
O=C(Nc1ccccc1)OCCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.686941 |
O=C1Nc2ccccc2CN1C1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.614227 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.823985 |
O=C1c2ccccc2C(=O)N1CCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.690513 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccncc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.631111 |
COc1ccccc1CC(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.688776 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1[N+](=O)[O-] | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.621469 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCCN1c1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.830645 |
CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.692708 |
S=C(NCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.757469 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.720508 |
O=C(Nc1ccccc1)OCCC1CCN(CC2COc3ccccc3O2)CC1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.725524 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.670051 |
O=C1c2ccccc2C(=O)N1CCC1CCN(CC2COc3ccccc3O2)CC1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.611111 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccncc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.769706 |
COc1ccccc1CC(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.638231 |
CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)Nc1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.880074 |
O=C1Nc2ccccc2CN1CCC1CCN(CC2COc3ccccc3O2)CC1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.70128 |
O=C(NCCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.900574 |
CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)N(C)c1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.936364 |
CS(=O)(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.69287 |
c1ccc2c(c1)OCC(CN1CCC(CNc3nc4ccccc4s3)CC1)O2 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.575305 |
Cc1ccc(S(=O)(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.636933 |
O=C1Nc2ccccc2CN1C1CCN(CC2COc3ccccc3O2)CC1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.649596 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1c(Cl)cccc1Cl | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.739943 |
COc1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.895327 |
O=C(NCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.868914 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.979832 |
O=C1Nc2ccccc2N2CCNC[C@H]12 | O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | No | 0.884034 |
O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.811094 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.80867 |
O=C1Nc2ccccc2N2CCNC[C@H]12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.858075 |
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.812689 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.820396 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.817764 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.857143 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.917476 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.888406 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | Clc1cc2c(cc1Cl)N1CCNCC1CN2 | No | 0.792703 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.782293 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.858075 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.788235 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.803922 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | No | 0.858075 |
c1ccc2c(c1)NCC1CNCCN21 | Clc1cc2c(cc1Cl)N1CCNCC1CN2 | No | 0.811715 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.653465 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Oc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.724858 |
c1ccc2c(c1)NCC1CNCCN21 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.737643 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.800933 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Oc1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.685053 |