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
⌀ |
|---|---|---|---|---|---|
S\1C=2N(C3C(C(OC=4C3=CC=CC4)(N2)C)C(=O)C)C(=O)/C1=C\C=5C(=NN(C5)C)C
| 0.640721 | 4.807215 | 2.407215 | 2.807215 | 4.307215 |
S(=O)(=O)(N1CCC(CC1)CC2=CC=CC=C2)C=3C=C(NC(=O)C)C(OC)=CC3
| 0.80443 | 7.844296 | 4.544296 | 7.044296 | 6.844296 |
ClC=1C=CC(NC(=O)CC=2SC(N3CCOCC3)=NC2O)=CC1
| 0.88305 | 7.330496 | 5.330496 | 7.230496 | 6.730496 |
P(C(NC(=O)OCC1=CC=CC=C1)CC=2C=CC(C(=N)N)=CC2)(OC=3C=CC=CC3)(OC=4C=CC=CC4)=O
| 0.122239 | 1.222389 | -2.277611 | 1.122389 | -0.277611 |
O1C(=CC=C1)C=N/N=C(\N)/C(=N/N=CC=2OC=CC2)/N
| 0.487496 | 3.274955 | 0.874955 | 2.474955 | 2.374955 |
O(C1=CC=C(C(=O)N/C(=C\C=2C=CC=CC2)/C(=O)NC3=CC=C(C=C3)C(O)=O)C=C1)C
| 0.508311 | 5.283112 | 2.083112 | 4.683112 | 4.283112 |
ClC=1C=C(CNC(=O)C2CCCN(C2)C=3SC=4N(N3)C=C(N4)C5=CC=C(F)C=C5)C=CC1
| 0.456496 | 5.364956 | 2.964956 | 4.164956 | 5.064956 |
S(CC(OC1=C(C=CC=C1C)C)=O)C=2OC(=NN2)C3=C(O)C=CC=C3
| 0.423091 | 4.230906 | 2.830906 | 3.230906 | 1.630906 |
S=C(NNC(=O)CCN1N=C(C(N(=O)=O)=C1C)C)NC=2C=CC(F)=CC2
| 0.412614 | 3.526137 | 2.926137 | 2.826137 | 2.626137 |
FC=1C(C(=O)NC=2C3=C(NC2C(OCC)=O)C=CC=C3)=CC=CC1
| 0.717594 | 6.97594 | 5.57594 | 5.97594 | 4.77594 |
OC(=O)C1(CCCC1)CC2=NC=3C(N2)=CC=CC3
| 0.872018 | 6.320178 | 6.720178 | 6.720178 | 6.820178 |
S(C(CC)=C(O)NC1=C(C=CC=C1)C#N)C2=NC(CCC)=CC(O)=N2
| 0.384933 | 1.749331 | 2.149331 | 1.749331 | 1.149331 |
O(C(=O)C1CCN(CC1)C(=O)CN2C(O)=C(N=C2O)CC(C)C)C
| 0.772545 | 5.425455 | 5.325455 | 5.125455 | 4.825455 |
S1C(C(=O)NC2=CC=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(OC)C=C3)=CC=C1
| 0.457362 | 3.673621 | 2.073621 | 3.673621 | 3.073621 |
S(C=1N(C(=NN1)C2=NC=CN=C2)C)CC(=O)NC=3C=C(OC)C(OC)=CC3
| 0.615198 | 4.351981 | 2.251981 | 4.351981 | 3.851981 |
O(C1=C(OCC)C=C(C=C1OCC)C(=O)N/N=C/C=2C=COC2)CC
| 0.556645 | 3.266449 | 0.966449 | 2.666449 | 2.966449 |
S(C=1N(C=NN1)C)CC(=O)C2=CC(OC)=C(OC)C(OC)=C2
| 0.567999 | 2.879986 | 2.079986 | 2.279986 | 2.379986 |
S=C(NC1=C(N2CC3CC(C2)C=4N(C3)C(=O)C=CC4)C=CC(=C1)C(O)=O)NC5=CC(OC)=CC=C5
| 0.462396 | 4.223956 | 1.623956 | 2.823956 | 4.523956 |
S1C=2C(C(=NC3=C1C=CC(=C3)C(=O)NC(C4=CC=CC=C4)C)CCC)=CC(=CC2)C
| 0.494716 | 4.947164 | 1.447164 | 4.247164 | 4.847164 |
O(C=1C(OC)=CC(O)=C(C1)C(=O)C)C
| 0.746018 | 3.960178 | 3.260178 | 3.560178 | 3.460178 |
BrC1=CC=C(C(=O)N=C(C(=O)NCCC2=CC=CC=C2)CC=3C=CC(N(=O)=O)=CC3)C=C1
| 0.282297 | 2.522968 | -0.277032 | 2.222968 | 2.422968 |
ClC=1C=C(NC(=O)CSC=2N(C3CCCCC3)C(=NN2)C(N(C)C)CC)C(=CC1)C#N
| 0.55427 | 4.842699 | 2.142699 | 3.742699 | 2.942699 |
O1CCN(C2CCN(CC2)CCCN3C=CC(NC3=O)=NC(OCC4=CC=CC=C4)=O)CC1
| 0.68197 | 6.319703 | 5.019703 | 6.319703 | 5.719703 |
O(C1=CC2=C(C=C(N=C2C=C1)NN=CC=3N=C(C=CC3)C)C)C
| 0.589563 | 6.095625 | 3.595625 | 4.895625 | 4.895625 |
S(=O)(=O)(CCC=1C=CN=CC1)C2=CC=C(C=C2)C
| 0.84876 | 6.687596 | 5.987596 | 6.487596 | 5.687596 |
O=C(NNC(=O)C1=CC(OC)=CC(OC)=C1)C2CCCC2
| 0.827398 | 6.973978 | 5.473978 | 5.873978 | 5.473978 |
S\1C(NC=2C=CC(O)=CC2)=NC(=O)/C1=C/C=C/C=3OC=CC3
| 0.668526 | 6.285261 | 2.885261 | 5.385261 | 4.885261 |
BrC1=CC=C(/C(=C/CN(C)C)/C2=CC=CN=C2)C=C1
| 0.851673 | 6.816727 | 6.516727 | 5.116727 | 5.316727 |
S(C=1N(C=2C(N1)=CC=CC2)CC=3C(F)=CC=CC3)CC(=O)N(CC4=CC=CC=C4)C
| 0.396909 | 3.669089 | 1.269089 | 2.069089 | 1.669089 |
FC=1C=CC(C(=O)NCC(=O)N2CCC(CC2)C(=O)N)=CC1
| 0.836536 | 7.165365 | 6.865365 | 7.065365 | 6.865365 |
ClC=1C(CN2C(CCC2=O)C(=O)NC)=CC=CC1
| 0.903013 | 6.530133 | 6.430133 | 6.930133 | 5.930133 |
O([C@H]1C(O)C(O)C(O[C@@H]1CO)O)[C@H]2OC(C(O)C(O)C2O)CO
| 0.243258 | -0.867415 | -0.267415 | -0.367415 | -1.667415 |
O(CCCNC(=O)C(NC(=O)C1=C(O)C=CC=C1)C2=CC=C(C=C2)C)CC
| 0.592425 | 4.124253 | 3.924253 | 3.824253 | 3.824253 |
ClC=1C(=CC=C(NC(=O)CSC2=NC=CC=C2C(OC=3C=C(N(=O)=O)C=CC3)=O)C1)C
| 0.176364 | 1.963637 | -0.736363 | 1.363637 | 1.163637 |
S1C(NC(=O)COC(=O)C(NC(=O)C=2OC=CC2)CCSC)=C(C=C1)C#N
| 0.61145 | 3.714503 | 2.614503 | 3.514503 | 3.714503 |
ClC1=C(C(NC(=O)CNC(O)C2=CN(C3CCCC3)C(O)=C2)=CC=C1)C
| 0.580271 | 5.30271 | 4.00271 | 4.80271 | 4.60271 |
ClC1=CC(NC(=O)CC=2C(OC)=CC=CC2)=C(O)C=C1
| 0.850353 | 7.003531 | 6.403531 | 7.003531 | 5.703531 |
S(=O)(=O)(NC(CCSC)C(=O)NC=1C(OC)=CC=C(C1)C)C2=CC=3OC(=O)N(C3C=C2)C
| 0.483799 | 4.237992 | 1.437992 | 3.937992 | 2.737992 |
FC1=CC=C(NC(=O)C2=CC(N3C(O)=C4C(C5CC4C=C5)=C3O)=CC=C2)C=C1
| 0.592548 | 6.625481 | 3.925481 | 6.725481 | 5.925481 |
O(CCN1C2=C(C3=NC=4C(N=C13)=CC=CC4)C=CC=C2)CC
| 0.537249 | 4.572493 | 3.672493 | 3.772493 | 2.772493 |
S1C=2N(C(=O)N(C(=O)C2C(=C1C(=O)N(C)C)C)C3=CC(=C(C=C3)C)C)CC(=O)NC4=C(OCC)C=CC=C4
| 0.387764 | 3.777638 | 0.077638 | 3.077638 | 1.977638 |
O(C(CN1C=2C(N=C1C)=CC=CC2)COC=3C=C(OC)C=CC3)C(=O)C
| 0.608925 | 4.689251 | 4.589251 | 4.489251 | 4.189251 |
BrC1=CC=C(NSC=2C(N(=O)=O)=CC=CC2)N=C1
| 0.524657 | 3.446566 | 2.946566 | 2.746566 | 2.746566 |
O=C(NCCC)CCC=1N2N=C(N3CCC(CC3)C)C=CC2=NN1
| 0.874229 | 7.842286 | 6.642286 | 7.042286 | 6.342286 |
S1C(NC(C=2N(C3=C(N2)C=C(C=C3)C(F)(F)F)CCOCCO)C)=NC(=C1)C4=CC=C(OC)C=C4
| 0.281659 | 1.616588 | -0.883412 | 1.416588 | 1.516588 |
ClC1=CC(C2=NOC(C2)C(=O)NCC3=NC=CC=C3)=CC=C1Cl
| 0.921134 | 9.111338 | 6.811338 | 8.411338 | 8.811338 |
S(=O)(=O)(NCCC=1N=C(SC1)C=2C=CC(F)=CC2)C3=CC(F)=C(OC)C=C3
| 0.646076 | 5.960762 | 4.360762 | 5.460762 | 5.060762 |
O(C1C(C2[C@](C3[C@@](C4C(=C5[C@](CC4)(CC[C@](C5)(C)C(O)=O)C)CC3=O)(CC2)C)(CC1)C)(C)C)[C@H]6OC([C@@H](O[C@H]7O[C@H](C(O)C(O)C7O)C(=O)O)C(O)C6O)C(=O)O
| 0.135039 | 1.35039 | -1.14961 | -1.44961 | -0.14961 |
O=C(NC(=O)N)C(CC)C1=CC=CC=C1
| 0.783628 | 5.736281 | 4.836281 | 4.636281 | 5.036281 |
S(C=1C(C(=O)NC2=C(C(=O)NCCOC)C=CC=C2)=CC=CC1)C
| 0.598371 | 3.883714 | 3.383714 | 3.283714 | 2.683714 |
O(C1=NC(NCCC=2CCCCC2)=NC(OC)=N1)C
| 0.794235 | 5.74235 | 5.64235 | 5.54235 | 5.04235 |
O1CCN(CC1)C(=O)COC=2C=CC(=CC2)C=O
| 0.738367 | 4.883665 | 4.783665 | 4.683665 | 3.983665 |
O1C2=C(C(N)=C1C(=O)C=3C=CC=CC3)C=C(OC)C=C2
| 0.739615 | 6.496147 | 6.196147 | 5.596147 | 5.696147 |
N1(CCC(NC=2N=C(N=C3C2C=CC=C3)C4=CC=CN=C4)CC1)CC5=CC=CC=C5
| 0.527568 | 6.675683 | 2.275683 | 5.175683 | 3.875683 |
O=C1N(C(=O)N(C2=C1N(C3=C2C=C(OC)C=C3)C)C)C=4C(=CC=CC4)C
| 0.558647 | 5.686469 | 3.386469 | 1.986469 | 2.986469 |
ClC1=CN2C(=NC(C3=C(C=CC=C3)C(O)=O)=C2)C=C1
| 0.778208 | 6.982082 | 6.182082 | 5.482082 | 5.982082 |
BrC=1C=C(C(=O)N(CC)C2=CC=CC=C2)C=CC1C
| 0.819968 | 7.299676 | 6.599676 | 6.399676 | 5.199676 |
S1C(C(=O)CN2C=3N(CCN3)C=4C2=CC=CC4)=CC=C1
| 0.812426 | 6.424263 | 6.024263 | 6.024263 | 5.324263 |
O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1N2C3=NC=NC(NC(=O)C=4C=CC=CC4)=C3N=C2)CCC(=O)NCC=5C=6C(C=CC5)=CC=CC6
| 0.229398 | 4.993983 | 0.893983 | 3.993983 | 3.093983 |
O(CC(=O)N(C1C(N(CC2=CC=CC=C2)C(=O)NC1=O)=N)CC)C(=O)CC3=CC=CC=C3
| 0.610802 | 5.608017 | 2.708017 | 4.808017 | 4.008017 |
FC=1C=C(C=2C=C(NC(=O)C3CCN(CC3)CC=4OC=CC4)C=CC2)C=CC1
| 0.684209 | 6.842094 | 4.642094 | 6.442094 | 5.842094 |
ClC1=CC=C(CC(=O)NN2C(=NC3=C(C2=O)C=CC=C3)C4=CC(=CC=C4)C)C=C1
| 0.550982 | 4.909817 | 4.509817 | 5.409817 | 3.509817 |
FC1=C(CN2C(CCCC)=C(N=C2)C=3C(OC)=CC=CC3)C=C(F)C=C1
| 0.579667 | 4.19667 | 4.79667 | 3.89667 | 3.89667 |
ClC1=CC(=C(OCCCN2C=CN=C2)C=C1)CC=C
| 0.569019 | 3.090185 | 2.590185 | 2.590185 | 2.490185 |
S1C(N2CCOCC2)=NC(=C1)C(=O)NNC(=O)C(SC3=CC=CC=C3)C
| 0.597535 | 5.075351 | 1.975351 | 5.075351 | 4.475351 |
S(CC)/C(=N/N=CC=1C=C(C=CC1O)C)/N
| 0.480228 | 2.302284 | 1.902284 | 1.402284 | 1.102284 |
O1C(CN(CC1C)C(=O)C=2C(N(=O)=O)=CC(OC)=C(OC)C2)C
| 0.619983 | 2.999833 | 2.699833 | 4.599833 | 2.199833 |
O1[C@@H](C2CCCC2)C=C3N(C(=O)[C@H](C[C@@]3([C@H]1C)C(OC)=O)CC(=O)NCCCOCCCC)CC=4OC=CC4
| 0.290392 | 1.403919 | -1.396081 | 0.103919 | -0.296081 |
S(=O)(=O)(N/N=C\C=1OC(N(=O)=O)=CC1)C2=C(OC)C=C(OC)C=C2
| 0.451915 | 2.419149 | 2.019149 | 2.919149 | 2.519149 |
O=C1N(CCCC)C(=O)C=C(N1C2=CC=CC=C2)C
| 0.842683 | 5.526835 | 6.126835 | 6.026835 | 4.726835 |
FC(F)(F)C=1C=CC(NC(=O)N(C[C@H]2OC=3C(C(=O)N(C[C@@H]2C)[C@@H](CO)C)=CC=CC3NC(=O)NC(C)C)C)=CC1
| 0.381403 | 3.314034 | 0.314034 | 2.114034 | 2.614034 |
O=C(N(CCN(C(=O)C=1NC=NC1C(=O)NC=2C=CC=CC2)C)C)C=3N=CNC3C(=O)NC=4C=CC=CC4
| 0.26885 | 2.388495 | -1.011505 | 2.788495 | 2.388495 |
S1C(NC(=O)C=2OC(=CC2)C)=NC(C3=CC=C(N(=O)=O)C=C3)=C1
| 0.578428 | 4.784285 | 3.684285 | 5.284285 | 4.484285 |
ClC12CC3(CC(C1)CC(C3)C2)C(=O)NC=4C=C(S(=O)(=O)N5CCOCC5)C(OC)=CC4
| 0.670411 | 6.904105 | 3.004105 | 5.404105 | 5.604105 |
S(=O)(=O)(N1CCN(CC1)C(=O)C)C=2C=CC(=CC2)C(=O)C
| 0.7719 | 5.518996 | 5.518996 | 6.018996 | 4.918996 |
S1C=2N=C(SCC(=O)NCC3=CC=4OCOC4C=C3)N(C(=O)C2C(C5=CC=C(F)C=C5)=C1)CC=C
| 0.212638 | 2.526379 | -0.773621 | 2.226379 | 1.226379 |
S(C=1N(CC(C)C)C(=O)C=2C(N1)=CC=CC2)CC(=O)NC3=CC=4NC(=O)NC4C=C3
| 0.326002 | 3.360021 | 1.360021 | 3.060021 | 2.160021 |
FC=1C=C(CC=2N=CN(C2CCCC)CCC=3C(OC)=CC=CC3)C=CC1
| 0.519904 | 4.099039 | 3.599039 | 2.999039 | 3.799039 |
O1C=2C(OC1)=CC=C(OC=3C=CC(N)=CC3)C2
| 0.804325 | 5.843247 | 5.543247 | 5.343247 | 4.943247 |
ClC1=C(S(=O)(=O)N(CC2=CC=CC=C2)C=3C(Cl)=CC=CC3)C=C(C=C1)C(O)=O
| 0.584498 | 4.444979 | 4.744979 | 3.744979 | 3.144979 |
S1C(=S)N(N=C1SCC(OCC)=O)C2=CC=CC=C2
| 0.481274 | 1.612737 | 1.612737 | 1.412737 | 0.412737 |
BrC1=CC(F)=C(NC(=O)COC=2N=NC=C3C2C=CC=C3)C=C1
| 0.756642 | 7.26642 | 6.56642 | 6.76642 | 5.86642 |
O=C1N(C2CC2)CC[C@@H]3[C@H]1[C@@H](CC=C3)C(=O)NCC4=CC=C(OC)C=C4
| 0.826836 | 7.868361 | 5.468361 | 6.768361 | 6.368361 |
S1C=2N=CN(C(=O)C2C(=C1C)C3=CC=CC=C3)CC(=O)NC4=NOC(=C4)C
| 0.586195 | 5.161953 | 2.361953 | 4.261953 | 4.561953 |
O=C1N2C(=NC=3N(/C(=N/C(=O)C)/C(=CC31)C#N)CCCOCC)C=CC=C2
| 0.502236 | 3.022359 | 2.322359 | 2.422359 | 2.022359 |
S=C(N(CCC1=NC=CC=C1)C)NC2=C(C=CC=C2)C
| 0.872837 | 6.228369 | 6.028369 | 6.428369 | 6.128369 |
P1(C2N(C([C@H]3NCCC3)=O)CCC2)(OC4=C(C=CC=C4)C5=C(O1)C=CC=C5)=O
| 0.774322 | 6.043217 | 4.743217 | 4.043217 | 6.043217 |
O=C1N(CCC2C1=C(CCC2)C(=O)O)CCCC
| 0.832959 | 6.429593 | 5.329593 | 5.629593 | 4.329593 |
O(CC1N(CCC=2C1=CC(OC)=C(OC)C2)C(=O)C=3C=CC(=CC3)C)C4=CC=5OC(=O)C=C(C5C=C4)C
| 0.337559 | 3.775588 | 0.275588 | 3.675588 | 2.775588 |
O1[C@@H](OCCCCO)C[C@@H](C=2C(=O)C3=C(OC2)C=CC=C3)C=C1C(=O)NCC=4NC=5C(N4)=CC=CC5
| 0.30727 | 3.672705 | -0.627295 | 2.472705 | 3.572705 |
O(C1=C(C=2C(C=C1)=CC=CC2)CNC=3N(N=NN3)CC)C
| 0.778929 | 7.189294 | 6.289294 | 5.989294 | 5.689294 |
S(O)(O)(=NC1=CC(=CC=C1)C(=O)C)=C2C(=O)N3C(SC(=C3)C)=NC2=C
| 0.467613 | 2.276131 | 0.776131 | 2.476131 | 2.576131 |
S1C(/C=N/C=2N(CC3=CC=CC=C3)C=4C(N2)=CC=CC4)=CC=C1
| 0.492517 | 3.725168 | 4.125168 | 2.625168 | 2.625168 |
S1CCN(C=2C1=CC=CC2)C(=O)CCC(=O)NCC3=CC=C(C=C3)C
| 0.893538 | 8.935378 | 7.335378 | 8.435378 | 7.935378 |
S1C(C(=O)NC2=C(C=CC=C2)C(OCC)=O)=CC=C1
| 0.871843 | 6.818432 | 5.818432 | 6.018432 | 5.518432 |
S(=O)(=O)(N1CCCCCC1)C2=CC(NC(=O)C3=C(C=CC(S(=O)(=O)C)=C3)C)=CC=C2
| 0.753816 | 9.43816 | 4.63816 | 6.73816 | 6.83816 |
S(=O)(=O)(N1CCN(CC1)C=2C(=C(C=CC2)C)C)C3=CC=4OCCOC4C=C3
| 0.808934 | 7.589339 | 6.089339 | 7.089339 | 6.389339 |
C1(=C(C=C2C3=C1C(=O)C(C)=C[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@H](O)[C@@H]([C@H]([C@H](C=CC=CC(NC(C2=O)=C(C)C3=O)=O)C)O)C)C)O)C)O)C)C)O
| 0.252532 | -1.07468 | -1.87468 | -1.17468 | 1.12532 |
S1C(C(=O)CCC(OCC(=O)NC2=C(C=CC=C2)C)=O)=CC=C1
| 0.624494 | 4.54494 | 4.14494 | 4.14494 | 4.34494 |
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
| 0.173012 | 1.830116 | -1.369884 | 1.630116 | 0.630116 |
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