smiles
stringlengths 11
270
| selfies
stringlengths 41
931
| target
float64 -3.02
1.93
|
|---|---|---|
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1C(=O)Nc1cccnc1
|
[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
| 0.699505 |
COc1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1
|
[C][O][C][=C][N][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C]
| 0.724278 |
O=C(c1ccc(F)cc1)C(O)c1ccc(F)cc1
|
[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
| 0.270105 |
O=C(Cc1ccc(O)cc1)c1ccc(O)cc1O
|
[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]
| 0.311393 |
O=C(Cc1ccccc1)c1ccc(O)cc1O
|
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]
| 0.765566 |
CC(O)(C(=O)c1ccccc1)c1ccccc1
|
[C][C][Branch1][C][O][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.625186 |
O=C(c1ccccc1)C(O)c1ccccc1
|
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -0.027172 |
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
|
[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
| 0.014117 |
CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(F)cc4F)c3c2)CC1
|
[C][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N]
| 0.113209 |
CN1CCN(c2cc3c(Nc4ccc(F)cc4F)c(C(N)=O)cnc3cc2F)CC1
|
[C][N][C][C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][F][C][C][Ring2][Ring1][=N]
| 0.385713 |
COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
|
[C][O][C][C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
| 0.063663 |
CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1
|
[C][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N]
| 0.881174 |
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F
|
[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C@@H1][Ring1][P][F]
| 0.938978 |
CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1
|
[C][O][C@@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C@@H1][Ring1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O]
| 0.773824 |
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1F
|
[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C@H1][Ring1][P][F]
| 0.938978 |
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
|
[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P]
| 0.691247 |
CO[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1
|
[C][O][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C@H1][Ring1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O]
| 0.691247 |
CSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
|
[C][S][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
| -0.795137 |
CCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
|
[C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
| -1.042867 |
Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
|
[C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
| -1.125444 |
O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C(F)(F)F)cc1
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][O][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][N]
| -0.547406 |
CC(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
|
[C][C][Branch1][C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
| -0.836425 |
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]
| -0.464829 |
CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]
| -1.232794 |
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
|
[N][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N]
| -0.200583 |
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cc2)CC1
|
[N][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][=C]
| -0.307933 |
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1
|
[N][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
| -0.340964 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)cnc12
|
[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=N][C][Branch1][C][N][=C][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch1]
| 0.600413 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nccnc12
|
[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=N][C][=C][N][=C][Ring2][Ring1][Ring2][Ring1][=Branch1]
| 0.815112 |
Cc1cnc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2n1
|
[C][C][=C][N][=C][C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
| 1.14542 |
Cc1cnc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2n1
|
[C][C][=C][N][=C][N][=C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][=C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2]
| 1.104131 |
CCn1c2ccccc2c2cc(NC(=O)C(C)C)ccc21
|
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring2][Ring1][Ring1]
| 1.68217 |
CCn1c2ccccc2c2cc(NC(C)=O)ccc21
|
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Ring1][P]
| 1.104131 |
O=C(O)CCn1c2ccccc2c2ccccc21
|
[O][=C][Branch1][C][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N]
| -1.290598 |
CCn1c2ccccc2c2cc(NC(=O)CN(C)C)ccc21
|
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Ring1][=N][Ring2][Ring1][Ring2]
| 0.856401 |
NC(Cc1ccccc1)c1ccccc1
|
[N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -0.696044 |
Oc1ccc(CCc2ccc(O)cc2)cc1
|
[O][C][=C][C][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][#C]
| 0.938978 |
C[C@](N)(Cc1ccccc1)c1ccccc1
|
[C][C@][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -0.382252 |
C[C@@](N)(Cc1ccccc1)c1ccccc1
|
[C][C@@][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -0.382252 |
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)c(Cl)c2)cc1
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1]
| 0.195786 |
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
| -0.795137 |
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2OC)cc1
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Branch1]
| -0.96029 |
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(F)(F)F)c2)cc1
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1]
| -0.217099 |
CS(=O)(=O)n1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1]
| 0.443516 |
Cc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C
|
[C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C]
| 1.104131 |
CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
|
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1]
| 0.856401 |
CC(C)n1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
|
[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1]
| 1.14542 |
O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(Nc2ccccc2F)o1
|
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N]
| 0.732536 |
O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1
|
[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N]
| 1.186708 |
O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(Nc2ccccc2)o1
|
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N]
| 0.815112 |
Cc1cc(NC(=O)c2nnc(Nc3ccccc3F)o2)ccc1N1CCOCC1
|
[C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1]
| 1.517016 |
CN1Cc2c(N)cccc2C(c2ccccc2)C1
|
[C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
| -0.06846 |
CN1Cc2ccccc2C(c2ccc(Cl)cc2)C1
|
[C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P]
| 1.219739 |
CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1
|
[C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
| -0.043687 |
CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1
|
[C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
| -0.043687 |
CC(C)Nc1nc(C#N)nc(N2CCOCC2)c1N
|
[C][C][Branch1][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][N]
| -0.101491 |
CCC(C)Nc1nc(C#N)nc(N2CCOCC2)c1N
|
[C][C][C][Branch1][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][N]
| 0.526093 |
CC(C)(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
|
[C][C][Branch1][C][C][Branch1][C][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][N]
| 0.757309 |
CC(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
|
[C][C][Branch1][C][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][N]
| 0.517836 |
C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@H]1Cl
|
[C][C@H1][O][C@@H1][Branch2][Ring1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][=N][Ring1][S][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][Cl]
| 0.839885 |
Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O
|
[N][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][F][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
| -0.547406 |
Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](Cl)[C@H]1O
|
[N][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][Cl][C@H1][Ring1][Branch2][O]
| -0.002399 |
Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
|
[N][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
| -1.133702 |
Cc1ccc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(C)n1
|
[C][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][=Branch2]
| 0.25359 |
COc1cc(Nc2cc(Oc3cccnc3C)ccn2)cc(OC)c1OC
|
[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C]
| 0.848143 |
COc1cc(Nc2cc(Oc3cccnc3)ccn2)cc(OC)c1OC
|
[C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=N][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C]
| 0.410486 |
COc1cc(Nc2cc(Oc3ccc(C)nc3)ccn2)cc(OC)c1OC
|
[C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][C][=N][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C]
| 0.864659 |
COc1ccc(N(C(=O)c2occc2CO)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch1][=C][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][O][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][P]
| -0.654756 |
COc1ccc(N(C(=O)c2occc2C)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1
|
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S]
| -0.101491 |
COCc1ccoc1C(=O)N(c1ccc(OC)cc1OC)C(C(=O)NC[C@@H](C)O)c1ccccc1F
|
[C][O][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
| -0.151037 |
COc1ccc(N(C(=O)c2occc2Cl)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1
|
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][Cl][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S]
| 0.014117 |
Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccccc3)CC2)cc1
|
[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
| 0.28662 |
CNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]
| -0.142779 |
CN(C)C(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]
| -0.522633 |
CCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
|
[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]
| 0.063663 |
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1
|
[C][C][N][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=C][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C][C][=N][Ring2][Ring1][S]
| 1.03807 |
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1
|
[C][C][N][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C][C][=N][Ring2][Ring1][=N]
| 1.459212 |
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(F)cc34)cc2OC)cn1
|
[C][C][N][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C][C][=N][Ring2][Ring1][=N]
| 1.417924 |
COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
|
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][=C][C][=N][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C]
| 1.104131 |
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
|
[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][S]
| 1.161935 |
O=C(Nc1cccc(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
|
[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][S]
| 0.476547 |
Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1Cl
|
[C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][Cl]
| 0.996782 |
O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
|
[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][O][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][S]
| 1.566562 |
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
|
[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][N][Branch1][C][C][C][Ring1][S][=O]
| -2.81827 |
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
|
[C][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O]
| -1.60439 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O
|
[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O]
| -1.860378 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O
|
[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O]
| -1.810832 |
Cn1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O
|
[C][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring2][Ring1][S][=O]
| 0.493063 |
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F
|
[O][=C][Branch2][Ring1][P][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][=C][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]
| 0.451774 |
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)cc3C(F)(F)F)CC2)c1Cl
|
[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][N][O][C][C][C][N][Branch2][Ring1][#C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S][Cl]
| 0.806855 |
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
|
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][#C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch2]
| 0.171013 |
COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
|
[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][S][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][O]
| -0.663014 |
COC[C@H](C)Oc1cc(Oc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
|
[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][=Branch2]
| -1.001579 |
COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
|
[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][=N]
| -2.124624 |
COC[C@H](C)Oc1cc(Oc2ccc(Cl)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
|
[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][#Branch2]
| -0.39051 |
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
|
[C][C@@H1][C][N][Branch2][Ring2][Branch2][C][=C][Branch1][C][F][C][Branch1][C][N][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][Ring1][F][C][C@H1][Branch1][C][C][N][Ring2][Ring1][O]
| -1.909924 |
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
|
[C][O][C][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch2][=Ring1][=N]
| -2.463189 |
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O
|
[O][=C][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][N+1][=Branch1][C][=O][O-1][C][C][Ring1][=N][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][O][=O]
| -1.60439 |
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
|
[O][=C][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
| -2.578797 |
Cc1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
|
[C][C][=N][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][=N][O][Ring2][Ring1][N]
| 0.36094 |
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