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
⌀ |
|---|---|---|---|---|---|
OC=1N(C(O)=CC1N2CCC(CC2)C(OCC)=O)C3=CC=C(OCCC)C=C3
| 0.706967 | 5.469674 | 3.369674 | 5.069674 | 4.569674 |
S(=O)(=O)(NC=1C=CC(F)=CC1)C=2C(=C(C(OC)=CC2)C)C
| 0.942936 | 8.229364 | 8.029364 | 7.129364 | 7.429364 |
S(C1=C(O)N(N=C1C)C(C)(C)C)C2=CC=CC=C2
| 0.894154 | 6.441539 | 6.241539 | 6.641539 | 6.041539 |
O(C(C=1C=CN=CC1)C(=O)NC2CCCCC2)C(=O)C
| 0.855395 | 6.353951 | 6.053951 | 5.953951 | 5.253951 |
O1C=2C(N3CCN(CC3)CC4=CC=5OCOC5C=C4)=NC=NC2C=6C1=CC=CC6
| 0.532744 | 4.227436 | 3.027436 | 4.527436 | 3.727436 |
S1C(N2C(=C3C(OC4=C(C3=O)C=CC=C4)=C2O)C=5OC=CC5)=NN=C1C
| 0.510359 | 4.503592 | 3.503592 | 4.803592 | 3.603592 |
O1C=2C(N(C1=O)CC(=O)N3C(CCCC3)C)=CC=CC2
| 0.841262 | 7.01262 | 7.01262 | 6.71262 | 6.81262 |
S(C=1N(C(=NN1)C2=CC3=C(C=C2O)C=CC=C3)C)CC(=O)NCC4=CC=5OCOC5C=C4
| 0.435888 | 5.558883 | 2.258883 | 5.558883 | 3.558883 |
S1C(C(=O)NC=2C(=CC(OC)=C(OC)C2)C(OCC(=O)NCC=3OC=CC3)=O)=CC=C1
| 0.487329 | 3.573285 | 1.173285 | 2.973285 | 3.273285 |
FC=1C(N2CCN(CC2)CC(=O)NC=3C=C(OC)C=C(OC)C3)=CC=CC1
| 0.84364 | 7.0364 | 4.5364 | 6.4364 | 7.2364 |
O1C(=NC=2C1=CC=CC2)C3=CC=C(NC(=O)C=4C=CC=NC4)C=C3
| 0.616655 | 6.766554 | 3.166554 | 5.466554 | 5.466554 |
N(C1CCCCC1)C2CCCCC2
| 0.689324 | 3.993241 | 3.793241 | 3.693241 | 3.593241 |
O1C=2C=C(C(=O)CCN3CCC=4C(C3)=CC=CC4)C=CC2OCC1
| 0.810674 | 7.906744 | 7.106744 | 6.706744 | 7.106744 |
S(=O)(=O)(N1CCCC1)C=2C=C3OC(=O)N(C3=CC2)CC(=O)NCC4=NC=CC=C4
| 0.643355 | 6.233546 | 3.633546 | 6.033546 | 5.733546 |
FC=1C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(O)(C)C)C=CN=C3CC)=CC=C(F)C1
| 0.48849 | 5.084896 | 1.884896 | 3.084896 | 3.384896 |
C=12OCOC1C(=CC(CC=C)=C2)OC
| 0.686631 | 3.766315 | 3.066315 | 3.366315 | 3.466315 |
S(C=1N(C(=NN1)C2=C(O)C=CC=C2)CC3=CC=CC=C3)CCN4CCOCC4
| 0.619329 | 5.793294 | 3.793294 | 4.493294 | 3.593294 |
ClC1=C(/C(=N/NC(=O)CC2N=C(NNC2=O)CC3=CC=CC=C3)/C)C=CC(Cl)=C1
| 0.484098 | 4.740981 | 3.740981 | 5.140981 | 4.340981 |
S1C=2N(N=C1C=3SC=CC3)C(=NN2)COC4=CC=CC=C4
| 0.578393 | 3.883934 | 3.983934 | 3.983934 | 3.683934 |
O=C(NC1=CC2=C(C=C1)CCC2)C3CN(C=4N5N=CN=C5N=C(C4C)C)CCC3
| 0.743806 | 7.43806 | 5.73806 | 8.03806 | 7.43806 |
O(CCCN1C=2C(NC3=C1C=CC=C3)=NN=C(C2)C=4C=CC=CC4)C(=O)C
| 0.540668 | 4.706681 | 4.506681 | 5.106681 | 3.606681 |
S1C(=NC(O)=C1)CC(=O)C2=CC(=CC(=C2)C)C
| 0.848363 | 6.68363 | 5.78363 | 5.78363 | 6.18363 |
S(C=1N(C(=NN1)C=2C=CN=CC2)C=3C(=CC=CC3)C)CC(=O)N4CCN(C5=CC=CC=C5)CC4
| 0.3958 | 4.257999 | 0.757999 | 3.557999 | 1.357999 |
S(C=1N(C(=NN1)C2=CC=CN=C2)C=3C(F)=CC=CC3)C=C4N=C5SC=CN5C(=O)C4
| 0.570568 | 5.505681 | 2.605681 | 4.805681 | 5.505681 |
O(C=1C=C(C2=NC(NC=3C=C4C(NN=C4)=CC3)=C5C(=N2)C=CC=C5)C=CC1)CC(=O)NC(C)C
| 0.327006 | 4.870064 | 1.070064 | 3.870064 | 3.270064 |
S1C=2N(N=C1CC=3SC=CC3)C(=NN2)C=4NN=C5C4CCC5
| 0.627509 | 5.975094 | 4.975094 | 4.375094 | 4.375094 |
ClC1=C(C=2N(C(SCC(=O)N3CCOCC3)=NN2)C)C=CC(Cl)=C1
| 0.755494 | 6.25494 | 5.25494 | 5.55494 | 5.75494 |
S1C(=C(N=C1SCC(=O)NC=2C=CC(N(C)C)=CC2)N)C(=O)NC=3C=CC(N(C)C)=CC3
| 0.429829 | 3.698293 | 1.298293 | 3.198293 | 1.798293 |
S(C1=CC=C(NC2=C(C(=O)N3CCCCC3)C=CC=C2)C=C1)C(F)F
| 0.725793 | 7.157932 | 5.557932 | 5.357932 | 5.457932 |
[C@]12([C@@]([C@@H](C=3C=C(O)OC3)CC1)([C@H](O)C[C@H]4[C@H]2CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](C)[C@H]([C@H](C6)O)O[C@@H]7O[C@H](C)[C@H]([C@H](C7)O)O[C@@H]8O[C@H](C)[C@H]([C@H](C8)O)O)CC[C@]45C)C)O
| 0.198447 | 0.784474 | -0.715526 | 0.084474 | 1.484474 |
S(O)(O)(=CC=1N=C(OC1C)C=2C=CC(=CC2)C)=CC(=O)N3CC(CC(C3)C)C
| 0.750103 | 7.10103 | 3.60103 | 6.70103 | 6.40103 |
S(=O)(=O)(N1CCOCC1)C=2C=C(C(=CC2)C)C(=O)NC3CCCCC3
| 0.885162 | 8.051623 | 7.851623 | 7.251623 | 7.451623 |
S1C(N2CCCCCC2)=NN=C1N
| 0.74268 | 3.626798 | 3.726798 | 3.826798 | 3.826798 |
N1=C(SC2=C1CCN(CC=C)CC2)N
| 0.746791 | 4.267914 | 3.867914 | 3.667914 | 4.067914 |
BrC=1SC(S(=O)(=O)N(CC(=O)NC=2SC=3C(N2)=C(C=CC3)C)C)=CC1
| 0.630143 | 5.901432 | 4.501432 | 5.101432 | 3.901432 |
S1C=2C(N(C1=O)CCC(=O)NC3=CN=CC=C3)=CC=CC2
| 0.80471 | 6.347097 | 6.047097 | 5.847097 | 5.747097 |
S=1(O)(O)=CC(OC(=O)NC=2C3=C(C=CC2)C=CC=C3)=CC1
| 0.74005 | 6.6005 | 5.9005 | 5.2005 | 5.2005 |
S(C=1N=C2C(=C(N1)NCC3=CC=C(OC)C=C3)C=CC=C2)CC(=O)NCC=4OC=CC4
| 0.300611 | 3.306115 | 0.306115 | 2.106115 | 2.506115 |
S(C=1N(CCC2=CC=CC=C2)C(=NN1)CNC(=O)C=3SC=CC3)CC(OCC)=O
| 0.392764 | 2.227636 | 0.927636 | 2.027636 | 1.927636 |
S(=O)(=O)(NC1(C2C(=NC1=O)N(C(=O)N(C2=O)C)C)C(F)(F)F)C3=CC=C(C=C3)C
| 0.75316 | 6.831596 | 5.331596 | 6.131596 | 5.231596 |
O=C1N(C(=O)C2C1C3CC2C=C3)CCC(=O)NC=4C=C5C(N=CC=C5)=CC4
| 0.669757 | 7.297565 | 6.497565 | 6.397565 | 5.197565 |
C1(=CC(OC)=CC(OC)=C1)C2=NN=C(O2)NC=3SC4=C(N3)C(=CC=C4)F
| 0.560739 | 5.707394 | 2.607394 | 5.107394 | 4.607394 |
BrC=1SC(S(=O)(=O)NCCC(=O)NC=2SC=3C(N2)=CC=C(C3)C)=CC1
| 0.586903 | 5.669029 | 4.069029 | 5.069029 | 3.969029 |
ClC=1C(C=2N(C3CCCCC3)C(SCC(=O)NC4C=S(O)(O)=CC4)=NN2)=CC=C(Cl)C1
| 0.375082 | 2.750824 | 0.350824 | 2.050824 | 1.450824 |
O=C(N1C(CCCC1)C)CN2C=3C(C(=C2)C(OC)=O)=CC=CC3
| 0.818663 | 7.286633 | 6.286633 | 6.086633 | 5.886633 |
FC1=CC=C(C2(O)CC3N(C(C2)CC3)CC=4N(N=NN4)C5CCCC5)C=C1
| 0.895046 | 8.450463 | 7.950463 | 7.750463 | 7.750463 |
S1C(N2CCC(CC2)C(=O)NC=3C=CC(CN4CCC(CC4)C)=CC3)=NN=C1N5C=CC=C5
| 0.585153 | 6.351527 | 3.651527 | 5.751527 | 4.251527 |
S1N=C(SC)C(=C1N/N=C/C2=CC(OC)=C(OC)C(OC)=C2)C#N
| 0.458279 | 1.882794 | -0.717206 | 1.782794 | 0.982794 |
O(CCCC)C(=O)/C=C\C(OCCCC)=O
| 0.362968 | -0.270321 | -0.870321 | -0.870321 | -0.670321 |
O1C2=NC(=C3C(=C2C4=NC=NC(NCC5=CC=CC=C5)=C14)CC(OC3)(C)C)C
| 0.567372 | 5.87372 | 2.97372 | 4.77372 | 5.57372 |
O1C(=C(C2=C1N=CN=C2N)C=3OC=CC3)C=4OC=CC4
| 0.598586 | 5.185857 | 3.785857 | 4.485857 | 3.285857 |
S(C1=NC2=C(C=C1C#N)CCCCC2)CC3=CN=CC=C3
| 0.636081 | 4.360815 | 2.160815 | 5.260815 | 3.860815 |
S1C2=C(CCC2)C(=C1NC(=O)CN3C(=O)C(NC3=O)(CC)C)C(=O)N
| 0.674603 | 5.446028 | 5.546028 | 4.646028 | 4.046028 |
S1C(=CC=C1C(OCCNC(=O)C=2C=CC=NC2)=O)C(OCCNC(=O)C=3C=CC=NC3)=O
| 0.338976 | 3.189755 | 0.189755 | 2.889755 | 1.489755 |
O(C=1C(C(N2C=3C(CCC2)=CC=CC3)C=4N(N=NN4)C(C)(C)C)=CC=CC1)C
| 0.688321 | 4.483209 | 6.383209 | 2.783209 | 4.583209 |
O1C(CCC1)CNC(=O)C2=C(N(C3=NC=4C(N=C23)=CC=CC4)CCOC)N
| 0.685563 | 5.455627 | 4.655627 | 5.355627 | 4.855627 |
S1N(CC(=O)N2CC(N(CC2)C=3C=C(C=CC3)C)C)C(=O)C4=C1N=C(C=C4C)C
| 0.665728 | 6.957284 | 3.657284 | 5.557284 | 6.057284 |
N12C(NC3=C(C1=NC=4C2=CC=CC4)C=CC=C3)(CCCC)C
| 0.736278 | 6.062778 | 6.062778 | 5.662778 | 5.262778 |
ClC=1C(CNC(=O)C=2N=CC=NC2)=CC=CC1
| 0.903356 | 6.83356 | 6.33356 | 6.33356 | 6.33356 |
S(C=1N=C(C=2C=C3OCOC3=CC2)C=C(N1)C(F)(F)F)CCC(=O)NC(C4=CC=CC=C4)C
| 0.371733 | 4.417329 | 1.517329 | 4.117329 | 3.217329 |
O(C1=CC(C(=O)NC=2C=C(NC(OCC)=O)C=CC2)=CC(OC)=C1)C
| 0.837183 | 7.171831 | 4.771831 | 6.371831 | 6.371831 |
O1C(=NN=C1C2=CC=CN=C2)C=3C=CC(OC)=CC3
| 0.717851 | 5.778511 | 5.478511 | 5.478511 | 5.378511 |
O1N=C(N=C1CCC2=CC=CC=C2)C3=CC=C(NC(=O)C=4C=CC=NC4)C=C3
| 0.550871 | 5.708709 | 3.608709 | 5.608709 | 5.708709 |
O(C(=O)C=1C(C(C(=NC1C)C)C(OC)=O)C2=CC(N(=O)=O)=CC=C2)CCN(CC3=CC=CC=C3)C
| 0.304673 | 1.246735 | -1.653265 | 1.646735 | 0.646735 |
S1C=2C(N(C1=O)CCCOC=3C(=CC=CC3)C)=CC=CC2
| 0.670261 | 5.102609 | 5.202609 | 4.302609 | 4.402609 |
S(=O)(=O)(C=1C=2C(N(C1)C)=CC=CC2)CC(=O)NC=3C(=C(C=CC3)C)C
| 0.780399 | 7.303988 | 7.403988 | 6.203988 | 7.203988 |
S(=O)(=O)(N1C=2C(CC1)=CC=CC2)C=3C=C(C(=O)NC=4SC5=C(N4)CCN(C5)CC6=CC=CC=C6)C=CC3
| 0.390664 | 7.306637 | 2.606637 | 5.406637 | 4.406637 |
S(=O)(=O)(N(CCOC)CCOC)C=1C=CC(=CC1)C(=O)C=2N(CCCC)C=CN2
| 0.458893 | 1.688927 | 0.588927 | 1.888927 | 1.188927 |
O(C1=CC2=C(N(C(=C2C(OCC)=O)C)CC3=CC=CC=C3)C=C1)CC(O)CN4N=C(N=C4C)C
| 0.380366 | 2.603656 | 0.403656 | 2.503656 | 2.103656 |
C1=CN(C=C1)C2=CC=C(C(=C2)O)C(=O)O
| 0.782827 | 5.328265 | 4.928265 | 4.728265 | 4.828265 |
O=C(C(C1=CC=CC=C1)CN(C)C)C=2C=CC=CC2
| 0.76256 | 6.025599 | 5.425599 | 5.025599 | 4.325599 |
O(CCN1CCN(CC1)C(=O)C=2OC=CC2)CCOC=3C=4C(C=CC3)=CC=CC4
| 0.549009 | 4.69009 | 3.29009 | 4.99009 | 3.49009 |
S1C(=C(N=C1C)C)C(=O)N/N=C/C=2C=3C(N(C2)C(=O)C)=CC=CC3
| 0.587678 | 5.576777 | 2.476777 | 4.876777 | 5.076777 |
N1(C(C(C)(C)C)=O)C(C(O)=O)CCC1
| 0.687812 | 2.778123 | 2.778123 | 3.078123 | 3.278123 |
BrC1=C(N)C(CNC2CCC(O)CC2)=CC(Br)=C1
| 0.708683 | 4.686827 | 4.686827 | 4.386827 | 4.486827 |
S(CC(=O)NC1=NOC(=C1)C)C=2SN=C(N2)C=3C=CC(OC)=CC3
| 0.6732 | 6.132003 | 4.832003 | 5.532003 | 5.232003 |
SC1=NC(=NC(N2CCN(CC2)C)=C1C(=O)C)C3=CC=CC=C3
| 0.53253 | 3.225296 | 1.325296 | 2.225296 | 2.325296 |
O1C(CN(C(=O)C2=C(OC3=CC=CC=C3)C=CC=C2)C)=CC=C1C
| 0.686591 | 6.365907 | 5.765907 | 5.565907 | 4.965907 |
S(=O)(=O)(C=1N=C(OC1SCC(=O)NCC2OCCC2)C=3C=CC(=CC3)C)C4=CC=C(F)C=C4
| 0.376287 | 3.86287 | -0.03713 | 3.16287 | 2.46287 |
S1C=2C(=CC=CC2)OC3=C1C=CC=C3
| 0.543195 | 3.431952 | 2.631952 | 2.931952 | 2.631952 |
S1C(=NC=2C1=CC=CC2)C3CCN(CC3)C(=O)C=4C=CC(=CC4)CC
| 0.674446 | 5.944455 | 4.044455 | 6.544455 | 6.244455 |
S(C=1N(C(=NN1)C2=CC(OC)=CC=C2)CC=C)CC=3NC=4C(N3)=CC=CC4
| 0.383909 | 3.039085 | 1.539085 | 2.239085 | 3.139085 |
O1N=C(C(=C1C)C(OCC(=O)NC=2C=CC(OC)=CC2)=O)C=3C=CC=CC3
| 0.672077 | 5.920767 | 5.320767 | 5.820767 | 5.520767 |
S(=O)(=O)(N1CC(CCC1)C(=O)N2CCOCC2)C
| 0.682856 | 3.028562 | 3.528562 | 3.428562 | 3.128562 |
ClC1=CC=C(N2N=NN=C2SCC=3N=C(N4CCOCC4)N=C(N3)N)C=C1
| 0.619534 | 5.895344 | 3.095344 | 4.895344 | 5.095344 |
O=C1C2=C(C(=O)C=3C1=CC=CC3)C=CC(=C2N)C
| 0.610391 | 5.903906 | 4.903906 | 5.403906 | 4.403906 |
S1C(=O)C(C(C2C(=O)C3=C(SC2=O)C=CC=C3)C4=CC=CC=C4)C(=O)C5=C1C=CC=C5
| 0.527828 | 5.178284 | 3.178284 | 2.278284 | 3.478284 |
O=N(=O)C=1C=C(C=CC1)C(NC=2N(C=3C(N2)=CC(OC(C(C)(C)C)=O)=CC3)CCCO)=O
| 0.248102 | 2.181017 | -0.718983 | 1.081017 | 0.681017 |
O1C2=CC(NC=3N4C(=NC3C5=CC=C(O)C=C5)N=CC=C4)=CC=C2OCC1
| 0.580812 | 6.708116 | 5.608116 | 4.708116 | 4.908116 |
CC1=CC(=NO1)C(=O)NC2=CN(CC3=CC=C(Cl)C=C3Cl)N=C2
| 0.77628 | 7.362803 | 5.662803 | 6.462803 | 6.862803 |
S1C2=C(CCN(C2)C(OCC)=O)C3=C1NC(NC3=O)C4=CC=CC=C4
| 0.866329 | 7.56329 | 5.26329 | 7.46329 | 6.66329 |
ClC=1C2=C(SC1C(=O)NCCCN3C=CN=C3)C(Cl)=C(OC)C=C2
| 0.647345 | 4.973447 | 2.573447 | 4.273447 | 3.873447 |
O1CCC(C2=CC=CC=C2)(CNC(=O)CN3CCCC3)CC1
| 0.903695 | 7.136945 | 7.336945 | 6.736945 | 5.836945 |
ClC=1C(CN2C3=C(N(C(=O)N(C3=O)C)C)N=C2N4CCN(CC4)C5=NC=CC=C5)=CC=C(Cl)C1
| 0.428649 | 4.886492 | 0.586492 | 1.986492 | 2.886492 |
S(=O)(=O)(N(CC)CC)C=1C=C(C(=O)N[C@@H](C(C)C)C(OCC(=O)NC(=O)NC)=O)C=CC1
| 0.420543 | 3.305428 | 0.405428 | 2.305428 | 1.905428 |
O1C(CN(C=2N=C(N=C3C2C=CC=C3)C4=CC=CN=C4)C)COC=5C1=CC=CC5
| 0.530641 | 5.806414 | 2.506414 | 5.306414 | 4.106414 |
O=C1NC(C(N1)C)CCCCCC(=O)NC=2C=CC(=CC2)C
| 0.677765 | 5.677647 | 5.377647 | 4.877647 | 4.877647 |
O1CCN(C=2NC(=C3C(N2)=NN=C3N)C4=CC=C(OC)C=C4)CC1
| 0.749699 | 6.296987 | 4.196987 | 5.696987 | 5.096987 |
C1CC=2C=C(Cl)C=CC2C(=C3CCN(CC3)C(OCC)=O)C4=NC=CC=C41
| 0.704886 | 5.848858 | 3.148858 | 4.548858 | 4.948858 |
O(C1=CC=C(C=C1)CCNC2=NC=NC=C2)C
| 0.852909 | 6.129087 | 5.429087 | 5.829087 | 5.529087 |
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