p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
COc1ccc(CC2CN(Cc3c[nH]cn3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1CNC(=O)c1ccccc1 | No | 0.888383 |
CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.783991 |
CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.913483 |
CC(=O)N1Cc2ccccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CC(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.968031 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1Cl | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.96624 |
CC(=O)N1Cc2ccccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CN(C)C(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.890097 |
O=C(NC1CCN(Cc2ccoc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.826531 |
O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.864542 |
Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.969697 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.825417 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.831671 |
O=C(NC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1 | No | 0.938503 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1Cl | COc1ccc(CC2CN(Cc3c[nH]cn3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 | No | 0.949772 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1Cl | CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.921613 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1Cl | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.806167 |
O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.842839 |
COc1ccc(CC2CN(Cc3c[nH]cn3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.803097 |
CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.776573 |
CC1CN(Cc2c[nH]cn2)c2ccccc2CN1C(=O)c1cccc2ccccc12 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.840772 |
CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CC(=O)N1Cc2ccccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.769737 |
CC1CN(Cc2c[nH]cn2)c2ccccc2CN1C(=O)c1cccc2ccccc12 | CC(=O)N1Cc2ccccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.852035 |
CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CC(=O)N1Cc2ccccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.96927 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.833545 |
Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.908755 |
CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CC(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.795181 |
COc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)c1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.880364 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | No | 0.839949 |
O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | No | 0.928844 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | No | 0.834197 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | No | 0.833333 |
CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.920157 |
O=C(NC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.977424 |
CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1 | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.920157 |
Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F | O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.943662 |
O=C(N[C@@H]1CCN(CCc2ccccc2)C1)C12CC3CC(CC(C3)C1)C2 | COc1ccc(CCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)C2)cc1 | No | 0.890591 |
O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccoc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.883788 |
O=C(NC1CCN(CCc2cccc(F)c2)C1)C12CC3CC(CC(C3)C1)C2 | O=C(N[C@@H]1CCN(CCc2ccccc2)C1)C12CC3CC(CC(C3)C1)C2 | No | 0.904444 |
O=C(NC1CCN(CCc2ccc(C(F)(F)F)cc2)C1)C12CC3CC(CC(C3)C1)C2 | COc1ccc(CCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)C2)cc1 | No | 0.824351 |
N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.86413 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 1 |
CN(C)C(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.78626 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1Cl | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.96624 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1CNC(=O)c1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.9036 |
O=C(c1cccc2ccccc12)N1CCN(Cc2c[nH]cn2)c2ccc(Br)cc2C1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.756483 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1CCc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.920046 |
CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1cccc2ccccc12 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.81 |
CS(=O)(=O)N1Cc2cc(-c3cccnc3)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.930365 |
CN(C)S(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.881828 |
COc1ccc(CC2CN(Cc3c[nH]cn3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.977621 |
CC(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.789123 |
CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.792723 |
CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1cccc2ccccc12 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.99125 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.8125 |
CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.790393 |
CN(C)C(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.867133 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1CNC(=O)c1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.781111 |
O=C(c1cccc2ccccc12)N1CCN(Cc2c[nH]cn2)c2ccc(Br)cc2C1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.838164 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1CCc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.779363 |
CS(=O)(=O)N1Cc2cc(-c3cccnc3)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.791126 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.8125 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1cccc(Cl)c1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.809471 |
CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1cccnc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.78902 |
CN(C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.932802 |
CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccncc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.793478 |
CC(=O)N1Cc2ccccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.783146 |
CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.941312 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(Cc2ccoc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.869973 |
O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | No | 0.937984 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.890733 |
O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.91791 |
O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.859331 |
O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.839895 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.864789 |
O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.993711 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.891147 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.841746 |
O=C(NC1CCN(Cc2ccoc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.927536 |
CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.806054 |
NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.869159 |
O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.827763 |
CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.847318 |
O=C(NC1CCN(CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.826203 |
Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.85098 |
Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.802993 |
O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.909605 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.935065 |
O=C(NC1CCN(Cc2ccoc2)CC1)C(O)(c1ccccc1)C1CCCC1 | COc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)c1 | No | 0.884615 |
O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | COc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)c1 | No | 0.869014 |
N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.78617 |
CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 | No | 0.944316 |
CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1 | O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.873239 |
N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.794953 |
CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.793028 |
CCOC(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.876616 |
Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1 | No | 0.905928 |
Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1 | No | 0.933599 |
NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1 | No | 0.92247 |
O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1 | No | 0.925099 |
CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1 | No | 0.859813 |
CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1 | No | 0.969188 |
Subsets and Splits