p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC1CCCCC1 | No | 0.734918 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1c(Cl)cccc1Cl | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccc(O)cc1 | No | 0.684136 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.830218 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.778736 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.833333 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.778736 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.830218 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.809955 |
Clc1cc2c(cc1Cl)N1CCNCC1CN2 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.792703 |
O=C1Nc2ccccc2N2CCNC[C@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.872305 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.8416 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.810893 |
O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.890454 |
O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.771102 |
O=C1Nc2ccccc2N2CCNC[C@H]12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.8416 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.80568 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.803008 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.769663 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.78655 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.791553 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.791553 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.92846 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.8416 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.909228 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.900929 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.890454 |
O=C1Nc2cc(Cl)ccc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.910236 |
O=C1Nc2c(F)cccc2N2CCNCC12 | O=C1Nc2cccc(Cl)c2N2CCNCC12 | No | 0.780347 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.824615 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.872305 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC1CCCCC1 | No | 0.762089 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.807479 |
O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | O=C1Nc2cc(Cl)ccc2N2CCNCC12 | No | 0.822804 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | No | 0.812842 |
COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.716628 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.814978 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2Cl)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.722868 |
COc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.757515 |
COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.764228 |
COc1ccc(C(=O)Nc2cc(NS(C)(=O)=O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.676732 |
CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.670124 |
COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.677362 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.707547 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.850917 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2OC)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.723938 |
CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.708241 |
COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.72447 |
CCc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.775258 |
CCc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.708241 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | No | 0.717268 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(=O)C(F)(F)F)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | No | 0.732558 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)cc1 | No | 0.652083 |
CCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | CCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.982051 |
COc1ccc(C(=O)Nc2ccc(C)cc2NC(=O)c2ccc(OC)cc2)cc1 | CCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.845103 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(N(C)C)cc2)cc1 | CCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.866511 |
COc1ccc(C(=O)Nc2ccc(OC)cc2NC(=O)c2ccc(OC)cc2)cc1 | CCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.795309 |
COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.767821 |
COc1ccc(C(=O)Nc2ccc(Cl)cc2NC(=O)c2ccc(OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.797872 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)C)cc2)cc1 | CCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.964912 |
COc1ccc(C(=O)N(C)c2ccccc2N(C)C(=O)c2ccc(OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.77459 |
COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.823789 |
CCCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1 | CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 | No | 0.907368 |
CCC(CC(=O)NO)S(=O)(=O)c1ccccc1 | CC(CC(=O)NO)S(=O)(=O)c1ccccc1 | No | 0.920424 |
CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1 | CC(CC(=O)NO)S(=O)(=O)c1ccccc1 | No | 0.806977 |
CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1 | CC(CC(=O)NO)S(=O)(=O)c1ccccc1 | No | 0.806977 |
CCCC(CC(=O)NO)S(=O)(=O)c1ccccc1 | CC(CC(=O)NO)S(=O)(=O)c1ccccc1 | No | 0.846341 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.825607 |
CCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.977444 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.848416 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.837416 |
COc1ccc(C(=O)Nc2c(OC)ccc(OC)c2NC(=O)c2ccc(OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.686025 |
C=Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.690832 |
COc1ccc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.676732 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.761523 |
COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(N(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.763265 |
COc1ccc(C(=O)Nc2ccccc2N(C)C(=O)c2ccc(OC)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.772541 |
C=Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.650198 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.734653 |
CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2cccc(F)c2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.665323 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(=O)C(F)(F)F)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.765306 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.934625 |
COc1ccc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.677362 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2Cl)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)cc1 | No | 0.597765 |
Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CCCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | No | 0.718821 |
COc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)cc1 | No | 0.769874 |
COc1ccc(C(=O)Nc2cc(NS(C)(=O)=O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.646859 |
CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.619883 |
COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.679204 |
COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.63621 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2OC)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.711359 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)C)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)cc1 | No | 0.70852 |
COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.686813 |
COc1ccc(C(=O)Nc2ccc(Cl)cc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.756048 |
CCc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.735812 |
CCc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.652083 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.756604 |
COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1 | No | 0.722543 |
COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)cc1 | No | 0.769874 |
C=Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)cc1 | No | 0.93401 |
CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2cccc(F)c2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)cc1 | No | 0.861827 |
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