p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
O=C1Nc2cc(Cl)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.833572 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2c(F)cccc2N2CCNCC12 | No | 0.831008 |
O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.844928 |
O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.888406 |
O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.745924 |
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.744536 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.748626 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.745856 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2c(F)cccc2N2CCNCC12 | No | 0.77937 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2c(F)cccc2N2CCNCC12 | No | 0.897927 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.741543 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 0.807479 |
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 0.744536 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 0.748626 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 0.745856 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 0.821068 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 0.741543 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC1CCCCC1 | No | 0.732314 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2cc(Cl)ccc2N2CCNCC12 | No | 0.897476 |
O=C(Nc1ccccc1)OCCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC1CCCCC1 | No | 0.719165 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC1CCCCC1 | No | 0.792079 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.966833 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.872305 |
O=C1Nc2cccc(Cl)c2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.900929 |
Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.792703 |
O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.919084 |
O=C1Nc2ccc(F)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.826893 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.872305 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.834043 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.834043 |
O=C1Nc2cc(Cl)ccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.975124 |
Clc1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.792703 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 1 |
O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.966833 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.907692 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.894246 |
O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.815152 |
Clc1cc2c(cc1Cl)N1CCNCC1CN2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.792703 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.834043 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.834043 |
O=C1Nc2cc(Cl)ccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.975124 |
Clc1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.792703 |
O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.966833 |
O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.788235 |
O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.815152 |
O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.788235 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.834043 |
COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.760839 |
FC(F)(F)c1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2 | No | 0.759868 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.790869 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.826893 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.841521 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.908463 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 1 |
O=C1Nc2ccccc2N2CCNC[C@H]12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.908463 |
O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.82263 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.755525 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | FC(F)(F)c1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | No | 0.857971 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.801829 |
CCCCN(CCCC)c1ccc2c(c1)NC(=O)C1CNCCN21 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.77554 |
O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 0.844928 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.760839 |
O=C1Nc2ccccc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.801829 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | FC(F)(F)c1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | No | 0.857971 |
Clc1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | FC(F)(F)c1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | No | 0.759868 |
O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.841521 |
Clc1cc2c(cc1Cl)N1CCNCC1CN2 | FC(F)(F)c1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | No | 0.759868 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | FC(F)(F)c1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | No | 0.857971 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.750345 |
O=C1Nc2c(F)cccc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.906752 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.750345 |
O=C1Nc2cc(Cl)ccc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.837795 |
Clc1cc2c(cc1Cl)N1CCNCC1CN2 | Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2 | No | 1 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.764957 |
O=C1Nc2ccccc2N2CCNC[C@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.872305 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.824615 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.833333 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.834043 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.894246 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.907692 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.791553 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 1 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.966833 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.872305 |
O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.955657 |
COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.759615 |
O=C1Nc2ccc(F)cc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.805097 |
O=C1Nc2cc(Cl)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 0.833572 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.809955 |
O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | No | 0.888406 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1c(Cl)cccc1Cl | O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1 | No | 0.893678 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Oc1ccccc1 | O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1 | No | 0.59697 |
O=C(NC(=S)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1 | No | 0.635846 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1 | O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1 | No | 0.601955 |
O=C(NCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1 | No | 0.729264 |
COc1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1 | O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1 | No | 0.754304 |
COc1cccc(OC)c1N1CCN(CCC2CCN(CC3COc4ccccc4O3)CC2)C1=O | O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1 | No | 0.868715 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 | O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1 | No | 0.967341 |
S=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1 | No | 0.687692 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccc(O)cc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC1CCCCC1 | No | 0.742481 |
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