smiles
stringlengths 13
254
| qed
float64 0.01
0.95
| ADRB1
float64 -17.6
11.3
⌀ | PGR
float64 -43.72
9.74
⌀ | PPARA
float64 -4.55
9.91
⌀ | PPARG
float64 -4.02
9.53
⌀ |
|---|---|---|---|---|---|
BrC=1C=C2C(=CC(=NC2=CC1)C=3OC=CC3)C(=O)O
| 0.77676 | 6.467604 | 5.967604 | 5.867604 | 5.067604 |
S(C=1C(=CC=CC1)C)CC=2OC(=CC2)C(OC)=O
| 0.622318 | 4.023178 | 3.823178 | 3.223178 | 3.723178 |
N1(N=C(C=C1C)C)C=2N(N)C(=NN2)C
| 0.650262 | 4.102615 | 3.102615 | 3.302615 | 3.402615 |
ClC=1C(CNC(=O)C2=CC=3NC(=S)N(CCCN4CCCC4=O)C(=O)C3C=C2)=CC=CC1
| 0.5158 | 5.757997 | 2.957997 | 4.957997 | 4.357997 |
S=C1N(/C(/C(=O)N1C2=CC=C(OCC)C=C2)=C\C3=CC(OC)=C(OC)C(OC)=C3)CC(OC)=O
| 0.301105 | 0.511053 | -1.888947 | -1.588947 | 0.411053 |
S1C=2N(C(=O)C(C(=O)N(CC3=CC=CC=C3)CCCC)=CN2)CC1
| 0.756999 | 5.869994 | 5.269994 | 5.669994 | 4.069994 |
O=C(N1N=C(C=C1C)C)CCCCCCCCC(=O)N2N=C(C=C2C)C
| 0.622424 | 5.224244 | 4.224244 | 4.924244 | 5.324244 |
O=C1N(N=C(C=2C1=CC=CC2)CC3=CC=CC=C3)CC(OCC)=O
| 0.677381 | 5.973808 | 5.273808 | 5.073808 | 4.873808 |
O=C1N(C(NC2=C1C=CC=C2)C=3C=C(C(OC)=CC3)COC4=CC=C(N(=O)=O)C=C4)CC=5OC=CC5
| 0.257803 | 2.978034 | -0.221966 | 1.378034 | 1.878034 |
ClC=1C(CN2C(=O)C3=C(N(N=C3)C(C)(C)C)N=C2)=CC=C(Cl)C1
| 0.707395 | 5.673952 | 4.873952 | 4.873952 | 4.573952 |
C1CC1COCCC=2C=CC(OCC(CNC(C)C)O)=CC2
| 0.616439 | 3.764392 | 2.964392 | 3.264392 | 3.164392 |
C1(N(N(C)C(=C1)C)C=2C=CC=CC2)=O
| 0.665624 | 3.956236 | 3.456236 | 3.356236 | 4.056236 |
FC1=CC=C(C(N(CC=2OC=CC2)C(=O)C3=NC=CC=C3)C(=O)NCC4=CC=CC=C4)C=C1
| 0.43471 | 3.647102 | 0.147102 | 3.147102 | 2.447102 |
O=C1N(N=C(C=2C1=CC=CC2)C3=CC(NC(=O)CC)=C(N4CCCCC4)C=C3)C
| 0.732724 | 7.927239 | 3.927239 | 6.627239 | 5.827239 |
S1C2C(N=C(SCC(=O)NC3=C(F)C=CC=C3)N(C2=O)CC)=CC1C
| 0.873246 | 7.432461 | 6.732461 | 6.932461 | 7.132461 |
S=C1N(CCCC(=O)NCC=2OC=CC2)C(=O)C3=C(N1)C=C(OCC)C(OCC)=C3
| 0.476569 | 3.265687 | 0.865687 | 2.865687 | 2.865687 |
O(C(=O)C=1N(C2=C(N(C=C2)C)C1)CC=3C(=CC=C(C3)C)C)C(C)C
| 0.674048 | 4.740485 | 5.340485 | 3.340485 | 4.040485 |
O=C(C=1N2C(=C(C1C)C=O)C=CC=C2)C=3C=CN=CC3
| 0.539559 | 3.895585 | 3.495585 | 3.295585 | 3.695585 |
BrC1=CC=2C(O)(CC(=O)C=3C=C(NS(=O)(=O)C)C=CC3)C(=O)NC2C=C1
| 0.619013 | 6.990131 | 4.690131 | 5.490131 | 3.790131 |
O(C=1C=C(C2=C(C(=NC(=C2C)CC)N)C#N)C=CC1O)CC
| 0.903826 | 8.138258 | 7.138258 | 6.438258 | 5.838258 |
O1C(=C(NC(=O)CN2CCN(CC2)C)C=3C1=CC=CC3)C(=O)C4CC4
| 0.844889 | 6.648889 | 6.648889 | 7.148889 | 6.148889 |
C1C[C@@H](OC(C=2C(CCCCCC(C1)=O)=CC(=CC2O)O)=O)C
| 0.714788 | 5.447879 | 4.047879 | 3.347879 | 5.047879 |
O=C(NC1CCCCC1)CN2C3=C(C=C2)C=CC(=C3)C(OC)=O
| 0.882817 | 8.328172 | 5.928172 | 7.628172 | 6.428172 |
ClC1=CC=C(C=C1)CCNC(=O)CSC2=NC(=C(C(=N2)C)C)C
| 0.640186 | 5.301863 | 4.501863 | 4.301863 | 5.101863 |
S1C=2N(C(=C1C(=O)NCCN3CCOCC3)C)C=C(N2)C4=CC=C(OC)C=C4
| 0.688413 | 6.184135 | 3.284135 | 4.784135 | 4.684135 |
S=C1N(C(=O)C(C=2N(C(O)=C3C2C=CC=C3)CC4=CC=CC=C4)C(=O)N1)CCCC
| 0.471772 | 3.717722 | 2.817722 | 1.917722 | 3.317722 |
S1C=2N=C(SCC(=O)NC(=O)NCC=3OC=CC3)N(C(=O)C2C=C1CC)CC=C
| 0.32205 | 2.020504 | -1.079496 | 1.920504 | 1.620504 |
S1C=2CC(CCC2C(=C1NC(=O)CSC=3N(CC)C(=NN3)C=4OC=CC4)C(=O)N)C
| 0.537167 | 4.471668 | 1.671668 | 4.071668 | 3.971668 |
O1C=2N=C(C=C(C2C(N)=C1C(=O)C=3C=CC(=CC3)C)C)C
| 0.728524 | 6.48524 | 5.58524 | 6.08524 | 5.78524 |
S1C(CC(=O)N(C(C(=O)NC2CCCCC2)(CC)C)CC=3OC=CC3)=CC=C1
| 0.705534 | 5.155336 | 4.455336 | 4.855336 | 3.755336 |
ClC=1C(OCC=2OC(C(=O)NCC(C)C)=CC2)=CC=C(Cl)C1
| 0.83778 | 6.977796 | 6.477796 | 6.377796 | 6.177796 |
S(=O)(=O)(NCC(=O)N(C=1C(OC)=CC=CC1)CC(=O)NCC2OCCC2)C3=CC=C(C=C3)C
| 0.539757 | 4.497572 | 2.297572 | 4.097572 | 3.497572 |
FC1=CC=C(COC=2C=C3C(OC=C3O)=CC2)C=C1
| 0.775326 | 6.353261 | 6.053261 | 5.953261 | 5.453261 |
O1CCN(CC1)C2=C(NC(=O)C3=NC=CN=C3)C=CC=C2
| 0.926251 | 8.262508 | 6.962508 | 6.862508 | 6.362508 |
N=1C(=NC=2C(C1N)=CC(=C(OC)C2)OC)N3CCNCC3
| 0.857177 | 6.371766 | 6.071766 | 5.671766 | 5.271766 |
S(=O)(=O)(NC(CC)C)C1=CC=C(OCC(=O)NC2=CC=3OCCOC3C=C2)C=C1
| 0.680397 | 6.503973 | 3.803973 | 6.403973 | 6.403973 |
S1C(=NC(=C1)CC(OCC)=O)NC(=O)CCCCCN2C(=O)C=3C(C2=O)=CC=CC3
| 0.35351 | 2.5351 | 0.7351 | 2.6351 | 2.6351 |
O1C2=CC=3C=C(CN(CC=4C(OC)=CC=CC4)CC=5N(N=NN5)CC=6OC=CC6)C(O)=NC3C=C2OCC1
| 0.312549 | 3.42549 | 0.42549 | 3.22549 | 1.92549 |
O=C(N1C=2C(CC1)=CC=CC2)C=3N=CC=NC3
| 0.741392 | 4.813924 | 5.213924 | 4.513924 | 4.913924 |
S(=O)(=O)(N1CCC2(OCCO2)CC1)C=3C=C4C(OC(=C4C)C(=O)NC=5C=CC(OC)=CC5)=CC3
| 0.587865 | 6.478654 | 3.778654 | 5.678654 | 5.278654 |
O(C1=CC(C=2C=3CCCCC3N=C(N)C2C#N)=CC(OC)=C1OC)C
| 0.920237 | 6.902367 | 5.602367 | 5.902367 | 5.902367 |
S1C(=C(N=C1NC=2N=C(C=C(OC)N2)C)C)C(=O)C
| 0.865819 | 6.958187 | 6.758187 | 6.258187 | 5.458187 |
O1C=2C(C=3C(C1=O)=CC(OC)=CC3)=CC=C(OCC(=O)N4CCC(CC4)C)C2
| 0.510247 | 6.00247 | 3.10247 | 4.90247 | 4.30247 |
ClC1=C(C(=O)NC=2N(C3=NC=4C(N=C3C2C#N)=CC=CC4)CC=C)C=CC=C1
| 0.520553 | 4.605527 | 1.605527 | 4.905527 | 3.605527 |
S(C=1NC2=C(N1)N=CC=C2)CC(=O)NC3=C(OC)C=CC(NC(=O)C)=C3
| 0.574908 | 4.74908 | 2.54908 | 4.04908 | 4.44908 |
C=1(C=C(C=C(C1)O)O)C(CNC(C)C)O
| 0.602133 | 3.021334 | 2.421334 | 2.721334 | 2.121334 |
S1C=2C(C(C=3SC(O)=NC13)C4=CC=CC=C4)=C(O)N(C2O)C5=CC=CC=C5
| 0.404622 | 2.546216 | -0.053784 | 1.146216 | 2.046216 |
OC=1N(CCC)C(O)=C2C1C=CC(=C2)C(=O)NCC3=CC=C(OC)C=C3
| 0.633411 | 5.434111 | 2.734111 | 4.934111 | 4.834111 |
S(=O)(=O)(NC=1C=C(C=CC1)CC)C=2C=C3OC(=O)N(C3=CC2)C
| 0.795701 | 7.157006 | 6.557006 | 6.757006 | 6.457006 |
O(C=1C(CN2CC(C(OCC)=O)CCC2)=CC=C(OC)C1)C
| 0.755708 | 5.05708 | 5.05708 | 4.35708 | 4.45708 |
O(C(=O)C=1C(=NN(C1)C2=CC=CC=C2)C=3C=CN=CC3)CC
| 0.693504 | 5.735045 | 5.235045 | 5.135045 | 4.135045 |
ClC1=CC=C(N2CCN(C(=O)C3CN(S(=O)(=O)C4=C(N(N=C4C)C)C)CCC3)CC2)C=C1
| 0.672608 | 7.326078 | 3.426078 | 5.026078 | 5.126078 |
O(C=1N=NC=C2C1C=CC=C2)CC(=O)C3=C(N(C(=C3)C)C)C
| 0.694475 | 6.344755 | 5.644755 | 5.544755 | 5.044755 |
FC(F)(F)COC1=C(N)C=C(N)C(OCC(F)(F)F)=C1
| 0.662606 | 3.926063 | 3.826063 | 3.626063 | 3.326063 |
S1C2=C(CC(OC2)(C)C)C3=C1N=C(SCCC)N=C3SCC(=O)NCC4=CC=CC=C4
| 0.266488 | 1.964875 | -1.835125 | 1.264875 | 1.964875 |
S=C(N1CCOCC1)C=2C=C(OCC)C(O)=CC2
| 0.845843 | 6.15843 | 5.05843 | 5.05843 | 5.65843 |
S=P1(OC(CO1)C)N(C2=CC=CC=C2)C(OCC)=O
| 0.801622 | 4.816225 | 5.016225 | 4.916225 | 3.616225 |
N=1C2=C(C=C(C1)C3=CSC(=C3)C(=O)NCC(C)C)N=C(N2)C=4C=CC(=CC4)OC
| 0.484306 | 5.143056 | 2.743056 | 3.543056 | 3.543056 |
OC=1N(C=C2C1C(=CC=C2)C(=O)NC3=CC=4OCOC4C=C3)CC5=CC=CN=C5
| 0.556749 | 5.367487 | 2.867487 | 5.467487 | 4.967487 |
S1C2=NC(SCC=C)=NC(N)=C2C(=C1C)C
| 0.516971 | 2.469707 | 2.169707 | 1.769707 | 1.269707 |
S1C(=C(N=C1NC(=O)C=2OC(=CC2)C)C)C(OCC)=O
| 0.876791 | 6.567914 | 6.367914 | 6.167914 | 6.067914 |
OC(CN1C(N2CCCCCC2)=NC=3N(C(=O)N(C(=O)C13)C)C)COC4=CC=CC=C4
| 0.636444 | 5.664445 | 4.164445 | 4.164445 | 4.964445 |
S1C2=C(N=C1NC(=O)NC=3C=CC=CC3)C=CC(OC)=C2
| 0.769424 | 6.594242 | 4.694242 | 5.794242 | 5.194242 |
S(C=1N(N)C(=S)N(N1)CC(=O)NC2=CC=C(C=C2)C(OC)=O)C
| 0.360963 | 1.709627 | 0.809627 | 1.409627 | 0.309627 |
ClC1=CC=C(S(=O)(=O)CC=2OC(=CC2)C(=O)NCCC=3C=C(OC)C(OC)=CC3)C=C1
| 0.516855 | 5.368553 | 2.068553 | 4.768553 | 3.668553 |
O1C=2C(OC1)=CC=3NC(=O)CC(C3C2)C=4C(OC(C)C)=CC=CC4
| 0.935162 | 8.351618 | 7.351618 | 8.251618 | 7.051618 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCCCN2CCN(CC2)C=3C(F)=CC=CC3)CCC
| 0.577324 | 5.773241 | 2.073241 | 5.173241 | 5.073241 |
FC=1C=CC(C(=O)N(C2=NOC(=C2)C)CN3C(=O)CCC3)=CC1
| 0.867949 | 6.77949 | 7.07949 | 6.47949 | 5.67949 |
S(=O)(=O)(NC1C(N2CCNCC2)C=3C4=C1C=CC=C4C=CC3)C5=CC=CC=C5
| 0.715625 | 6.256247 | 6.956247 | 4.456247 | 5.556247 |
O=C1N2C(=NC=3N(C(=CC31)C(=O)NCC4=NC=CC=C4)C)C=CC=C2
| 0.616108 | 6.261082 | 4.461082 | 5.361082 | 4.761082 |
O=C1N(C=2C(N(C1(C)C)C(=O)C=3C=CC(=CC3)C)=CC=CC2)CC4=CC=CC=C4
| 0.639823 | 5.898235 | 3.198235 | 2.998235 | 4.798235 |
ClC1=CC(N2CCN(CC2)CCNC(=O)CC=3C4=C(NC3C(O)=O)C=CC=C4)=CC=C1
| 0.525283 | 6.052826 | 2.752826 | 4.652826 | 4.452826 |
S(C=1N(C(=O)C2CC2)CCN1)CC3=CC(F)=CC=C3
| 0.851255 | 6.212547 | 6.812547 | 6.112547 | 6.212547 |
O(C=1C(NC(=O)C2=C(NC(=O)C=3OC=CC3)C=CC=C2)=CC=C(OC)C1)C
| 0.69249 | 6.624903 | 3.524903 | 5.424903 | 4.924903 |
BrC=1C(OC2=C(Br)C=C(Br)C=C2)=CC(Br)=C(Br)C1
| 0.348269 | 0.482687 | 1.082687 | 0.782687 | 0.082687 |
O1C(CCC1)CNC(=O)C=2C3=NC=4C(N=C3N(C2N)C5=C(OC)C=C(OC)C=C5)=CC=CC4
| 0.466887 | 4.768869 | 1.068869 | 2.168869 | 3.368869 |
O=C(NC)CC1=NC(CC2=C1C=CC=3C2=CC=CC3)(C)C
| 0.90203 | 7.620297 | 7.820297 | 7.820297 | 6.920297 |
S1C2=C(N(C(=C2)C(=O)NC=3C=C4OCCOC4=CC3)CC5=CC=C(F)C=C5)C=C1
| 0.52185 | 4.918499 | 3.518499 | 4.218499 | 4.318499 |
S(=O)(=O)(N1CCOCC1)C=2C=CC(=CC2)C(=O)NC=3SC=C(N3)C=4SC=5C(N4)=CC=CC5
| 0.461674 | 4.816735 | 2.216735 | 5.416735 | 5.116735 |
S(C=1N(CC2=CC=3OCOC3C=C2)C(=NN1)C4=CC=CC=C4)CC(=O)NC5=CC=C(NC(=O)C)C=C5
| 0.344454 | 3.844536 | 0.544536 | 3.044536 | 2.444536 |
O1C(N2CCN(C3=CC=C(OC)C=C3)CC2)=C(N=C1CC4=CC=CC=C4)C#N
| 0.68128 | 6.212799 | 2.812799 | 4.812799 | 4.712799 |
FC=1C=CC(NC2=NC(NCC3=CC=C(C=C3)C)=NC(N)=C2N(=O)=O)=CC1
| 0.447398 | 4.773977 | 1.273977 | 3.773977 | 3.273977 |
S1C=2CC(CCC2N=C1NC(=O)CN3CCN(CC3)C4=CC(OC)=CC=C4)C
| 0.836065 | 7.960646 | 5.260646 | 7.660646 | 7.460646 |
N1(C)C(=O)N(C=2N=C(OCC3=CC=CC(=C3)OC)N(C2C1=O)C)C
| 0.698131 | 5.881307 | 5.181307 | 5.481307 | 4.881307 |
S1C(N2CCN(CC2)C(=O)C=3OC=CC3)=NC(=C1)C4=CC=C(OC)C=C4
| 0.705639 | 6.356386 | 3.456386 | 5.056386 | 4.756386 |
BrC1=C(NC=2NCCN2)C=CC3=NC=CN=C13
| 0.840528 | 6.605283 | 5.905283 | 5.705283 | 5.605283 |
S(CC(=O)C1=C(N(C(=C1)C)C2=CC=C(C=C2)C)C)C=3N=C(NN3)N
| 0.54971 | 4.397099 | 3.797099 | 3.197099 | 3.797099 |
S1C(C(=O)C2=C(N(CC=3OC=CC3)C(O)=C2O)C4=CC=CC=C4)=CC=C1
| 0.510695 | 3.006946 | 3.506946 | 3.606946 | 2.306946 |
O=C(NCC=1OC=CC1)CN2C3CCC2CC(NC(=O)NC=4C=CC=CC4)C3
| 0.716973 | 6.669732 | 4.869732 | 5.969732 | 5.669732 |
S(=O)(=O)(N1CC(CCC1)C(=O)NC=2C(OC)=CC=C(OC)C2)C=3C4=NSN=C4C=CC3
| 0.599576 | 5.995763 | 2.895763 | 5.495763 | 4.395763 |
O(C(=O)C1=C2CCCCC2=NC=3C1=CC=CC3)CC(=O)NC4=CC=C(OC)C=C4
| 0.668397 | 6.483972 | 4.183972 | 7.083972 | 6.283972 |
S\1C=2N(N=C(CC3=CC=C(F)C=C3)C(=O)N2)C(=O)/C1=C/C=4OC=CC4
| 0.554876 | 5.348758 | 4.448758 | 4.848758 | 4.048758 |
S(CC(=O)C1C(N(CCC)C(=O)N(C1=O)C)=N)C=2SC=C(N2)C
| 0.62278 | 4.227803 | 3.827803 | 3.327803 | 2.727803 |
S(C=1N=C(OCC(C)C)C=C(O)N1)CC(C)C
| 0.626151 | 3.461515 | 2.961515 | 2.561515 | 2.761515 |
ClC1=CC=2N(O)N(C3=CC(Cl)=C(Cl)C=C3)C(=O)NC2C=C1Cl
| 0.691839 | 6.518393 | 4.918393 | 4.818393 | 4.518393 |
ClC=1C=C(N2CCN(C=3OC(=NC3C#N)CC4=CC=CC=C4)CC2)C=CC1
| 0.683181 | 6.63181 | 3.63181 | 5.73181 | 6.13181 |
ClC1=C(C=2N(C3=C(N(N(C3=O)C4=CC=CC=C4)C)C)C(SCC(=O)O)=NN2)C=CC=C1
| 0.446523 | 3.065232 | -0.034768 | 1.265232 | 1.865232 |
S(C=1NC(=NN1)C=2SC=CC2)CC(=O)N3C=4C(CCC3)=CC=CC4
| 0.72564 | 7.2564 | 5.1564 | 6.6564 | 6.2564 |
O(C=1C(O)=C(C2=NC3=C(C(N(CC)CC)=N2)C=CC=C3)C=CC1)C
| 0.772475 | 6.724754 | 6.524754 | 5.224754 | 5.124754 |
S1C=C(N=C1N)C2(CC(OC2)=O)C(OCC)=O
| 0.790453 | 4.704527 | 4.704527 | 4.504527 | 3.604527 |
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