p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 | No | 0.969935 |
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 | 0.971034 |
Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 | No | 0.904585 |
O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 | No | 0.840561 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 | No | 0.840617 |
O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 | No | 0.929847 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 | No | 0.83724 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 | No | 0.82936 |
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 |
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 |
CC(=O)N1Cc2ccccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.777901 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccoc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.885675 |
CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.911633 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1Cl | CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.916013 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2OC)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.604651 |
COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.605416 |
CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21 | CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C3N=NN=N3)c2)C(=O)N(c2ccccc2)c2ccccc21 | No | 0.889401 |
O=C(Nc1ccccc1)NC1C(=O)N(CCc2ccccc2)c2ccccc2N(c2ccccc2)C1=O | CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C3N=NN=N3)c2)C(=O)N(c2ccccc2)c2ccccc21 | No | 0.897406 |
CCCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21 | CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C3N=NN=N3)c2)C(=O)N(c2ccccc2)c2ccccc21 | No | 0.925061 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(F)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1 | No | 0.947368 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccccc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1Cl | No | 0.863363 |
Clc1ccc(C(OCCn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | Clc1ccc(C(OCCn2ccnc2)c2ccccc2)c(Cl)c1 | No | 1 |
c1ccc(C(OCCn2ccnc2)c2ccccc2)cc1 | Clc1ccc(C(OCCn2ccnc2)c2ccccc2)c(Cl)c1 | No | 0.671082 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1Cl | Clc1ccc(C(OCCn2ccnc2)c2ccccc2)c(Cl)c1 | No | 0.68018 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(C(C)(C)C)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1 | No | 0.912837 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.701835 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(-c2ccccc2)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1 | No | 0.908661 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(F)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1Cl | No | 0.858198 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccccc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1 | No | 0.971284 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1Cl | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1 | No | 0.888889 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1cccc(Cl)c1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.977621 |
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)CC1Cc1ccccc1 | No | 0.932802 |
CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1cccnc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.920814 |
CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccncc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.937931 |
Cc1ccc(C(OCCn2c([N+](=O)[O-])cnc2C)c2ccccc2)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1Cl | No | 0.854815 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(-c2ccccc2)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1Cl | No | 0.826705 |
CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.940023 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(C(C)(C)C)cc1 | Cc1ccc(C(OCCn2c([N+](=O)[O-])cnc2C)c2ccccc2)cc1 | No | 0.952846 |
Cc1ccc(C(OCCn2c([N+](=O)[O-])cnc2C)c2ccccc2)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1 | No | 0.953566 |
CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1cccc2ccccc12 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.81 |
COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.561497 |
COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.733333 |
COc1ccc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.604015 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)OC)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.61829 |
COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(N(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.633947 |
COc1ccc(C(=O)Nc2ccccc2N(C)C(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.629328 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.618762 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.587902 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(=O)C(F)(F)F)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.639344 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.714953 |
COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.676923 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)C)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.693694 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)C)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.666667 |
COc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.580198 |
CCc1ccc(C(=O)Nc2cc(O)ccc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.63786 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(N(C)C)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.639113 |
COc1ccc(C(=O)Nc2ccc(O)cc2NC(=O)c2ccc(OC)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.637255 |
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)C)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.791304 |
Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.906404 |
COc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.743487 |
CCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.675159 |
COc1ccc(C(=O)Nc2ccc(C)cc2NC(=O)c2ccc(OC)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.655311 |
COc1ccc(C(=O)Nc2ccc(OC)cc2NC(=O)c2ccc(OC)cc2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(F)cc2)cc1 | No | 0.615819 |
COc1ccc(C(=O)Nc2ccc(Cl)cc2NC(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.663113 |
COc1ccc(C(=O)N(C)c2ccccc2N(C)C(=O)c2ccc(OC)cc2)cc1 | COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 | No | 0.628049 |
CS(=O)(=O)N1Cc2cc(-c3cccnc3)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | 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)CC1Cc1ccccc1 | No | 0.881828 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(C(C)(C)C)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(-c2ccccc2)cc1 | No | 0.882622 |
CN(C)C(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.812155 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1Cl | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1CC1CCCCC1 | No | 0.878754 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1Cl | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.934783 |
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 | 0.886517 |
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 | 0.894977 |
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 | 0.901392 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1CCc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1CC1CCCCC1 | No | 0.940281 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1cccc(Cl)c1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1CC1CCCCC1 | No | 0.882287 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1CC1CCCCC1 | No | 0.894977 |
COc1ccc(CC2CN(Cc3c[nH]cn3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.93887 |
CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.937644 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1CCc1ccccc1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.883087 |
CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.970828 |
CC(=O)N1Cc2ccccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.787402 |
CC(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.813483 |
N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.897238 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.957597 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1CCc1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.920046 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1CNC(=O)c1ccccc1 | CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | No | 0.9036 |
CC(=O)N1Cc2ccccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.953401 |
CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.784699 |
CN(C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1 | No | 0.881607 |
CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1cccnc1 | N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1 | No | 0.866876 |
CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccncc1 | N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1 | No | 0.860147 |
CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1 | CS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 | No | 0.786268 |
CC1CN(Cc2c[nH]cn2)c2ccccc2CN1C(=O)c1cccc2ccccc12 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.854217 |
COc1ccc(CC2CN(Cc3c[nH]cn3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.809471 |
CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccccc1Cl | CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)CC1Cc1ccc2ccccc2c1 | No | 0.81449 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(C(C)(C)C)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(F)cc1 | No | 0.912837 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(-c2ccccc2)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(F)cc1 | No | 0.90566 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(-c2ccccc2)cc1 | Cc1ccc(C(OCCn2c([N+](=O)[O-])cnc2C)c2ccccc2)cc1 | No | 0.917329 |
Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(C(C)(C)C)cc1 | Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1Cl | No | 0.843165 |