p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.899701 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.912593 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.785196 |
CCN1c2nc(C)c(C)nc2C(N)=NS1(=O)=O | CCN1c2nc(C)cnc2C(N)=NS1(=O)=O | No | 0.951456 |
CN1c2nc(-c3ccccc3)c(Cl)nc2C(N)=NS1(=O)=O | CCN1c2nc(-c3ccccc3)c(Br)nc2C(N)=NS1(=O)=O | No | 0.926247 |
CCN1c2ncc(-c3ccccc3)nc2C(N)=NS1(=O)=O | CCN1c2nc(C)cnc2C(N)=NS1(=O)=O | No | 0.880597 |
CN1c2nc(-c3ccccc3)cnc2C(NCCN)=NS1(=O)=O | CCN1c2nc(-c3ccccc3)cnc2C(NCc2ccccc2)=NS1(=O)=O | No | 0.943293 |
CCN1c2ncc(-c3ccccc3)nc2C(N)=NS1(=O)=O | CCN1c2nc(-c3ccccc3)cnc2C(NCc2ccccc2)=NS1(=O)=O | No | 0.909978 |
CCN1c2nc(C(C)C)c(C)nc2C(N)=NS1(=O)=O | CCCCc1nc2c(nc1C)C(N)=NS(=O)(=O)N2C | No | 0.947917 |
Cc1nc2c(nc1C)N(C)S(=O)(=O)N=C2N | CCCCc1nc2c(nc1C)C(N)=NS(=O)(=O)N2C | No | 0.949701 |
CCN1c2nc(C)c(C)nc2C(N)=NS1(=O)=O | CCCCc1nc2c(nc1C)C(N)=NS(=O)(=O)N2C | No | 0.92907 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.926214 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccc(O)cc1 | No | 0.739663 |
O=C1Nc2ccc(F)cc2N2CCNCC12 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12 | No | 0.826893 |
O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.764957 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.919084 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.891437 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.804281 |
O=C1Nc2ccc(F)cc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.784682 |
O=C1Nc2c(F)cccc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.756606 |
O=C1Nc2cc(Cl)ccc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.759547 |
O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.866667 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.804281 |
O=C1Nc2cc(C(F)(F)F)ccc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.836469 |
O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.774468 |
O=C1Nc2ccccc2N2CCNC[C@H]12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.801829 |
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.763121 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.785303 |
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 | CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C | No | 0.853529 |
O=C(NCCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.702509 |
C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CCCO1 | CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C | No | 0.943253 |
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 | Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3 | No | 0.961019 |
O=C(NC(=S)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.826325 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.693878 |
O=C(NCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.68254 |
COc1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.707746 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1c(Cl)cccc1Cl | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.589918 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.91958 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.881072 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | No | 0.714783 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.745856 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2cc(F)ccc2N2CCNCC12 | No | 0.824615 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(F)ccc2N2CCNCC12 | No | 0.833333 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Oc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.736538 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2cc(F)ccc2N2CCNCC12 | No | 0.90223 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.863415 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.961474 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.818043 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2cc(F)ccc2N2CCNCC12 | No | 0.783626 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.916376 |
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.799406 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.833333 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.848243 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.916376 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.885938 |
CCCCN(CCCC)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cc(F)ccc2N2CCNCC12 | No | 0.845787 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2ccc(O)cc2N2CCNCC12 | No | 0.801788 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2cc(F)ccc2N2CCNCC12 | No | 0.90223 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.619186 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCCN1c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.628358 |
CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)N(C)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.867273 |
O=C1c2ccccc2C(=O)N1CCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.60972 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccncc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.716279 |
COc1ccccc1CC(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.656716 |
S=C(NCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.801498 |
CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.946429 |
O=C(NCCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.971134 |
CS(=O)(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.727626 |
O=C1Nc2ccccc2CN1C1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.635862 |
c1ccc2c(c1)OCC(CN1CCC(CNc3nc4ccccc4s3)CC1)O2 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.570629 |
Cc1ccc(S(=O)(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.655172 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1[N+](=O)[O-] | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.652695 |
O=C1Nc2ccccc2CCN1CCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.732719 |
O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCCN1c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.769355 |
S=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.848544 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.697674 |
O=C(Nc1ccccc1)OCCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.767225 |
CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)N(C)c1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.684818 |
S=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.686275 |
CS(=O)(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.729412 |
c1ccc2c(c1)OCC(CN1CCC(CNc3nc4ccccc4s3)CC1)O2 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.571027 |
Cc1ccc(S(=O)(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.664452 |
O=C1Nc2ccccc2CCN1CCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.614388 |
O=C1Nc2ccccc2CN1CCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.667149 |
O=C1Nc2ccccc2CN1CCC1CCN(CC2COc3ccccc3O2)CC1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.700441 |
O=C1Nc2c(Cl)cccc2N2CCNCC12 | NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.77305 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | No | 0.896082 |
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | CCc1ccc2[nH]cc(CCN(C)C)c2c1 | No | 0.790385 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2ccccc2N2CCNC[C@@H]12 | No | 0.90223 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2ccccc2N2CCNC[C@@H]12 | No | 1 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | COc1ccc2c(c1)N1CCNCC1C(=O)N2 | No | 0.823802 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | COc1ccc2c(c1)N1CCNCC1C(=O)N2 | No | 0.881072 |
CCCCN(CCCC)c1ccc2c(c1)NC(=O)C1CNCCN21 | NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.802377 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | No | 0.91958 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.778736 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.785924 |
O=C1Nc2ccccc2N2CCNCC12 | NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.828346 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | No | 0.835165 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | No | 0.821068 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccccc2N2CCNC[C@@H]12 | No | 0.872305 |
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