smiles
stringlengths 11
270
| selfies
stringlengths 41
931
| target
float64 -3.02
1.93
|
|---|---|---|
N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | 0.030632 |
CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21 | [C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2][Ring1][P] | -0.464829 |
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 | [C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | 1.318831 |
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)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][N][=C][Ring1][#Branch2][C][C@@H1][Ring1][P][F] | -0.299675 |
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)nc2)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][N][=C][Ring1][#Branch2][C][C][Ring1][P] | -0.299675 |
Clc1cccc(Cl)c1-c1nnc2cccc(Cl)n12 | [Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][N][Ring1][#Branch2][Ring1][#Branch1] | 0.410486 |
Clc1ccc(-c2nnc3cccc(Cl)n23)c(Cl)c1 | [Cl][C][=C][C][=C][Branch1][P][C][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][N][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][P] | 0.592155 |
CN1CCC(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)(S(C)(=O)=O)CC1 | [C][N][C][C][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Branch1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][#C] | -0.217099 |
CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Branch1][C][C][N][C][C][Ring2][Ring1][O] | -1.208021 |
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3ccccc3)CC2)CC1 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][S][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][O] | 0.418743 |
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3cccc(F)c3)CC2)CC1 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][Ring1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][N] | 0.864659 |
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 | [C][C@@H1][N][C][Branch1][C][C][Branch1][C][C][C][O][C@@][Ring1][Branch2][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | -0.39051 |
C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1 | [C][C@H1][N][C][Branch1][C][C][Branch1][C][C][C][O][C@][Ring1][Branch2][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | -0.39051 |
Cc1cc(COC(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)cc(C)n1 | [C][C][=C][C][Branch2][Branch1][=Branch2][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][=O][=C][C][Branch1][C][C][=N][Ring2][Ring2][#Branch1] | 0.17927 |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccncc2)c1=O)C(=O)C(F)(F)F | [C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | 0.204044 |
COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | -0.547406 |
COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | [C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][N][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.60867 |
COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 1.170193 |
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc2ccccc12 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0.790339 |
C[C@]12N[C@H](Cc3ccccc31)c1ccccc12 | [C][C@][N][C@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | -0.464829 |
CC12NC(Cc3ccccc31)c1ccccc12 | [C][C][N][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | -0.382252 |
O=C(Nc1cccc(Cl)c1)c1ccccn1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | 1.021555 |
Nc1ccccc1NC(=O)c1ccccn1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | -0.96029 |
CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1 | [C][N][C][C][Branch2][Ring2][P][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][F][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=N][S][Ring1][Branch1][C][=C][Ring1][S][F][C][Ring2][Ring2][C] | -0.96029 |
O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][=N][C][=N][S][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][N][Ring1][Branch1][C][C][N][C][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][F] | -0.96029 |
CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][Br][NH1][Ring1][#C] | 0.773824 |
COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cl | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 0.443516 |
O=C(Nc1ccc(F)cc1)c1ccc(Cl)[n+]([O-])c1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][N+1][Branch1][C][O-1][=C][Ring1][Branch2] | -0.646498 |
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-] | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N+1][Ring1][S][O-1] | -1.092413 |
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | -1.150217 |
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | -1.340144 |
Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | -0.943775 |
O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2 | [O][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1] | -0.481345 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1] | 1.120647 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4ccoc34)n2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][C][=C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2] | 1.269285 |
Cc1cc(=O)n(-c2ccccc2)n1C | [C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C] | -1.695225 |
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C] | -1.14196 |
Cc1cc2n[nH]c(=O)n2c2cc(-c3ccco3)ccc12 | [C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][O] | -0.076718 |
Nc1cc2n[nH]c(=O)n2c2cc(-c3ccco3)ccc12 | [N][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][O] | 0.261847 |
Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Branch1][C][C][Ring1][=Branch2][C][C][Ring1][O][C][=C][Ring1][P][N][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O] | -0.71256 |
Cc1nc(C)c(-c2ccc(C34CCC(CC(=O)O)(CC3)CC4)cc2)nc1C(N)=O | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][Branch1][C][C][Ring1][#Branch2][C][C][Ring1][N][C][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O] | -0.464829 |
CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N] | -0.629983 |
c1ccc(C2CCNCC2)cc1 | [C][=C][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N] | -1.340144 |
CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P] | 0.46829 |
CC(O)C(C)OC(=O)[C@@H]1CC2c3cccc4c3c(cn4C(C)C)CC2N(C)C1 | [C][C][Branch1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][#C][N][Branch1][C][C][C][Ring2][Ring1][Ring2] | 0.526093 |
O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][#C][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -0.679529 |
O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccc(F)cc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][#C][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -0.473087 |
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][S] | -1.125444 |
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(CC(F)(F)F)CC2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][Ring2][Ring2][Ring2] | -0.894229 |
O=C(Nc1cccc(CCO)c1)c1cc2cc(Cl)ccc2[nH]1 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][Branch1][Ring2][C][C][O][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | 1.376635 |
O=C(Nc1ccc(CCO)cc1)c1cc2cc(Cl)ccc2[nH]1 | [O][=C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | 1.39315 |
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1 | [C][C][=C][C][Branch2][Ring2][C][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][N][=C][Ring2][Ring1][C][C][=N][NH1][Ring2][Ring1][=Branch2] | -0.200583 |
Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1 | [C][C][=C][C][Branch2][Ring1][P][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][Branch2] | -0.167552 |
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 | [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][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][C][=C][Ring2][Ring1][C][Ring1][=N] | 0.707762 |
CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NC[C@@H](O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | [C][C][Branch1][C][O][C][N][Branch2][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=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][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P][C][Ring2][Ring2][=Branch2] | 0.311393 |
CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][Ring1][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring2][C] | 0.856401 |
CC(=O)N1CCN(CCOc2ccc(C3(O)CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][=Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][Branch1][C][O][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring2][Ring1] | 0.030632 |
Cc1ccsc1Cn1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O] | -0.836425 |
O=c1[nH]n(Cc2cccs2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12 | [O][=C][NH1][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][#Branch1][=Ring1][N] | -0.530891 |
Cc1ccc(C(=O)N(CCCN)[C@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1 | [C][C][=C][C][=C][Branch2][Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][N][C@H1][Branch2][Ring1][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Ring2] | 0.592155 |
Cc1ccc(C(=O)N(CCCN)Cc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][N][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | -0.572179 |
CC(=O)c1ccc2[nH]c(-c3cccnc3)cc(=O)c2c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring1][P] | -0.621725 |
CNC(=O)c1ccc2c(=O)cc(-c3cccnc3)[nH]c2c1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][Ring1][=N][=C][Ring1][P] | -0.952033 |
COc1ccc(C=C2SC(=O)NC2=O)cc1OC | [C][O][C][=C][C][=C][Branch1][=N][C][=C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][O][C] | -0.81991 |
COc1cc(/C=C2/SC(=O)NC2=O)cc(OC)c1O | [C][O][C][=C][C][Branch1][=N][/C][=C][/S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O] | -1.17499 |
O=c1ccc2ccccc2[nH]1 | [O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][#Branch2] | -0.696044 |
Cc1cc(=O)[nH]c2ccccc12 | [C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | -0.217099 |
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][P][C][C][=C][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][=C][Ring1][S] | -0.621725 |
CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1 | [C][N][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][Branch2][Ring1][O][C][=C][N][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][=C][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1] | -0.481345 |
Cc1cnc(NC(=O)Cc2ccccc2)s1 | [C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | 0.60867 |
O=C(Cc1ccccc1)Nc1nccs1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | 0.278363 |
CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | 0.113209 |
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | -0.687787 |
O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12 | [O][=C][Branch1][C][O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0.484805 |
Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21 | [C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] | 0.682989 |
CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | 0.616928 |
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 | [N][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | 0.171013 |
CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1 | [C][C][/C][=Branch2][Ring1][=N][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.426181 |
CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=Branch1][=N][=C][Branch1][C][/Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | 1.591335 |
Cc1oc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | [C][C][O][C][Branch1][Ring1][C][#N][=C][C][=Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1] | 1.731716 |
Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | [C][C][O][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1] | 0.856401 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc12 | [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][#Branch1][N][C][C][C][Ring1][Ring1][S][C][Ring2][Ring1][#Branch1][=Ring1][=Branch2] | 1.82255 |
OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc12 | [O][C][C][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][#Branch1][N][C][C][C][Ring1][Ring1][S][C][Ring2][Ring1][#Branch1][=Ring1][=Branch2] | 0.782082 |
CNc1c(Cl)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12 | [C][N][C][=C][Branch1][C][Cl][C][=N][C][NH1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Ring2] | 0.385713 |
CNc1c(C(N)=O)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12 | [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][C][NH1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][=N][C][Ring2][Ring1][O][=Ring2][Ring1][Ring2] | -0.018914 |
COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 1.021555 |
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [C][C@][Branch1][C][O][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N] | 0.583897 |
O=S(=O)(Cc1cc(Cl)cc(Cl)c1)NCC(c1ccccc1)N1CCCCCC1 | [O][=S][=Branch1][C][=O][Branch1][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | 0.881174 |
O=S(=O)(Cc1ccccc1)NCC(c1ccccc1)N1CCCCCC1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | 0.550866 |
CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 | [C][C][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][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | 1.194966 |
C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 | [C][C@@H1][Branch1][Ring1][C][O][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][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | 0.385713 |
COc1c2occc2cc2ccc(=O)oc12 | [C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1] | -0.159295 |
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 | [C][C][=C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][Branch1][C][C][=C][Ring1][=N][O][Ring1][S] | 1.079358 |
Nc1c(C(=O)NC2CC2)nnc2c(-c3ncccn3)c(F)ccc12 | [N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=N][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=N] | -0.473087 |
Nc1c(C(=O)NC2CC2)nnc2c(-c3ncccn3)cccc12 | [N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=N][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][N] | -0.547406 |
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | -1.439236 |
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | 1.508758 |
Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1 | [N][C][=N][C][=C][C][=C][Branch1][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Br][C][Branch1][C][N][=N][C][Ring1][#C][=N][Ring2][Ring1][Ring1] | -0.084976 |
COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2N)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Ring1][O][N][=C][Ring2][Ring1][Ring2] | -0.018914 |
Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 | [C][C][=N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] | 0.938978 |
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