p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
CN1CCN(c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)CC1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.896458 |
O=S(=O)(c1ccc(N2CCCCC2)cc1)N(CCc1ccccc1F)Cc1c[nH]cn1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.750309 |
O=S(=O)(c1ccc(CN2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.890605 |
O=S(=O)(c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.903664 |
O=S(=O)(c1ccc(-c2ccsc2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.774936 |
O=S(=O)(c1ccc(-c2ccc(F)cc2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.774319 |
O=S(=O)(c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1)N(CCc1ccccc1F)Cc1c[nH]cn1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.774314 |
O=S(=O)(c1ccc(COc2ccc(F)cc2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.763819 |
COc1ccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)cc1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.771208 |
CC(=O)Nc1cccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)c1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.800254 |
O=S(=O)(c1ccc(-c2ccc(F)cc2)cc1)N(Cc1c[nH]cn1)C1CCCCC1 | COc1ccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)cc1 | No | 0.835425 |
O=C(NC1CCN(CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.918848 |
Cc1ccc(N2CCN(c3ccc(S(=O)(=O)N(Cc4c[nH]cn4)CC4CCCCC4)cc3)CC2)cc1 | COc1ccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)cc1 | No | 0.803789 |
O=S(=O)(c1ccc(CN2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | COc1ccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)cc1 | No | 0.757233 |
O=S(=O)(c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | COc1ccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)cc1 | No | 0.798649 |
Cc1ccc(N2CCN(c3ccc(S(=O)(=O)N(Cc4c[nH]cn4)CC4CCCCC4)cc3)CC2)cc1 | O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 | No | 0.911565 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.85906 |
O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | No | 0.969811 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.97905 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | No | 0.787546 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | No | 0.87005 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.895095 |
O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.909209 |
O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.859331 |
CCCCCCN(Cc1c[nH]cn1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1 | COc1ccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)cc1 | No | 0.880597 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.876712 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | No | 0.806569 |
O=C(NC1CCN(CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1 | No | 0.94069 |
O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1 | No | 0.878187 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.802267 |
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)cc1F | No | 0.890909 |
O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F | No | 0.825654 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F | No | 0.823308 |
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)cc1F | No | 0.912827 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F | No | 0.81519 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1 | No | 0.836707 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1 | No | 0.818421 |
O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | No | 0.881761 |
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]2CC[C@H](O)C2)CC1 | No | 0.875513 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F | No | 0.821648 |
Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.887668 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.81715 |
O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.909661 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.890812 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.811111 |
O=C(NC1CCN(CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1 | No | 0.836627 |
O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1 | No | 0.823298 |
O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1 | No | 0.842457 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1 | No | 0.847503 |
O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1 | No | 0.891931 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1 | No | 0.874826 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1 | No | 0.825916 |
O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.821832 |
O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.821696 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.841746 |
O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.864789 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | No | 0.832041 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | No | 0.83125 |
CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1 | O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.896189 |
O=C(c1ccc(Cl)cc1)N1CCN2C(=O)CC[C@@H]2C1 | COc1ccc(C(=O)N2CCN3C(=O)CC[C@@H]3C2)cc1 | No | 0.863636 |
C[C@H]1C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1=O | COc1ccc(C(=O)N2CCN3C(=O)CC[C@@H]3C2)cc1 | No | 0.806957 |
C[C@H]1C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1=O | O=C(c1ccc([N+](=O)[O-])cc1)N1CCN2C(=O)CC[C@@H]2C1 | No | 0.776119 |
Cc1ccc(C(=O)N2CCN3C(=O)CC[C@@H]3C2)cc1 | COc1ccc(C(=O)N2CCN3C(=O)CC[C@@H]3C2)cc1 | No | 0.878143 |
C[C@@H]1C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1=O | COc1ccc(C(=O)N2CCN3C(=O)CC[C@@H]3C2)cc1 | No | 0.806957 |
O=C(c1ccccc1)N1CCN2C(=O)CC[C@@H]2C1 | COc1ccc(C(=O)N2CCN3C(=O)CC[C@@H]3C2)cc1 | No | 0.902584 |
O=C(c1ccc(F)cc1)N1CCN2C(=O)CC[C@@H]2C1 | O=C(c1ccc([N+](=O)[O-])cc1)N1CCN2C(=O)CC[C@@H]2C1 | No | 0.805996 |
O=C(c1ccc(Cl)cc1)N1CCN2C(=O)CC[C@@H]2C1 | O=C(c1ccc([N+](=O)[O-])cc1)N1CCN2C(=O)CC[C@@H]2C1 | No | 0.824057 |
O=C(NC1CCN(Cc2ccccn2)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 | 0.926489 |
O=C1CC[C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN12 | O=C(c1ccc([N+](=O)[O-])cc1)N1CCN2C(=O)CC[C@@H]2C1 | No | 0.565986 |
C[C@H]1C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1=O | C[C@@H]1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O | No | 0.942164 |
CN(C)c1cccc(NC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3CC4CCC3C4)C2=O)c1 | CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1 | No | 0.917062 |
O=C(Nc1ccccc1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O | CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1 | No | 0.956573 |
COc1ccc(NC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1N1CCN(C)CC1 | COc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1 | No | 0.83531 |
COc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C)CC1 | COc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1 | No | 0.823147 |
COc1ccc(NC(=O)N2CCC(c3c[nH]c4cccc(F)c34)CC2)cc1N1CCN(C)CC1 | COc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1 | No | 0.842365 |
O=C(Nc1ccccc1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O | CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21 | No | 0.917676 |
O=C(Nc1ccccc1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O | CN(C)c1cccc(NC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3CC4CCC3C4)C2=O)c1 | No | 0.906178 |
CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21 | CN(C)c1cccc(NC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3CC4CCC3C4)C2=O)c1 | No | 0.902381 |
CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21 | CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1 | No | 0.901308 |
COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1 | COc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1 | No | 0.894598 |
O=C(c1ccccc1)N1CCN2C(=O)CC[C@@H]2C1 | O=C(c1ccc(F)cc1)N1CCN2C(=O)CC[C@@H]2C1 | No | 0.928425 |
O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 | No | 0.837803 |
COc1ccc(S(=O)(=O)N2CCN3C(=O)CC[C@@H]3C2)cc1 | COc1ccc(C(=O)N2CCN3C(=O)CC[C@@H]3C2)cc1 | No | 0.536517 |
C[C@@H]1C[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O | C[C@@H]1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O | No | 0.569801 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.898045 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.882195 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.806775 |
Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1 | O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.896684 |
O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1 | O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 | No | 0.891147 |
Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F | O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 | No | 0.918987 |
CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1 | CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1 | No | 0.898007 |
COc1cccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c1 | Cc1ccc(N2CCN(CC3CC3c3ccccc3)CC2)c(C)c1 | No | 0.759924 |
O=C(c1ccc(F)cc1)N1CCN2C(=O)CC[C@@H]2C1 | O=C1CC[C@@H]2CN(Cc3ccc(F)cc3)CCN12 | No | 0.871166 |
C[C@@H]1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O | C[C@H]1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O | No | 1 |
C[C@@H]1C[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O | C[C@H]1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O | No | 0.569801 |
C[C@H]1C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1=O | C[C@H]1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O | No | 0.942164 |
C[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O | C[C@H]1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O | No | 0.569801 |
C[C@@H]1C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1=O | C[C@H]1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O | No | 0.942164 |
O=C(c1ccccc1)N1CCN2C(=O)CC[C@@H]2C1 | C[C@H]1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O | No | 0.89901 |
O=C1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN12 | O=C1CC[C@@H]2CN(Cc3ccc(F)cc3)CCN12 | No | 0.524242 |
Subsets and Splits