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
⌀ |
|---|---|---|---|---|---|
ClC=1C(=CC(S(=O)(=O)N2CCN(CC2)CC(O)COCC3OCCC3)=CC1)C(F)(F)F
| 0.606806 | 4.868062 | 3.768062 | 4.268062 | 3.368062 |
S1C(C(N(/N=C/C=2C=CC(N(C)C)=CC2)C1=S)N(O)C(=O)NC=3C=CC(N(=O)=O)=CC3)(C)C
| 0.202706 | 1.227063 | -1.272937 | -0.372937 | -0.072937 |
FC=1C(NCC=2C=3C(=NC=CC3)C(O)=CC2)=CC=CC1
| 0.761093 | 6.910926 | 6.510926 | 6.310926 | 5.710926 |
ClC1=C(S(=O)(=O)N2CCCC2)C=C(C=C1)C(=O)NC=3N(CCC)C=4C(N3)=CC=CC4
| 0.616367 | 6.963675 | 2.763675 | 5.363675 | 5.763675 |
S(=O)(=O)(N1C=2C(CCC1)=CC=CC2)C=3C=C4C(N(C(=O)CC)CCC4)=CC3
| 0.813575 | 8.335747 | 7.035747 | 6.335747 | 6.735747 |
S1C=2N(C(=N)/C(=C/C3=CC(OC)=C(OCCCOC4=C(C=CC=C4C)C)C=C3)/C(=O)N2)C=C1
| 0.441125 | 4.411249 | 1.511249 | 4.411249 | 2.211249 |
C1(=C(C=CC(=C1)CNC(=O)CCCCCCCC)O)OC
| 0.645604 | 3.956038 | 3.456038 | 3.356038 | 3.456038 |
OC=1N(C=C2C1C(C(=O)N3CCN(C(=O)C=4OC=CC4)CC3)=CC=C2)C5=CC=C(OC)C=C5
| 0.519227 | 7.592272 | 1.692272 | 3.292272 | 4.392272 |
O1C(CNC=2N(N=C(N2)C=3C=CC=CC3)C(=O)CC4=CC=C(OC)C=C4)=CC=C1
| 0.514476 | 5.544762 | 1.644762 | 4.144762 | 4.744762 |
O1C2(OC(=O)C3(CC4=C(N(C3)C)C=CC(=C4)C)C1=O)CCCCC2
| 0.541005 | 4.410055 | 5.110055 | 1.910055 | 3.010055 |
S(C=1N(C(=NN1)C)CC2=CC=CC=C2)CC(=O)N3C4=C(NC(=O)C3)C=CC=C4
| 0.674424 | 6.644239 | 5.944239 | 6.144239 | 6.044239 |
O1C=2C(C(=CC1=O)C)=CC=C(OC(=O)CC)C2NC(=O)CC
| 0.533014 | 4.230138 | 3.030138 | 3.330138 | 2.330138 |
S(C1=NC(=C(C(C1C#N)C=2C(F)=CC=CC2)C(=O)C)C)CC(OCC)=O
| 0.735602 | 4.75602 | 4.95602 | 4.55602 | 3.75602 |
N=1C(=C2C=CC=CC2=NC1C3=CC=CC=C3)NCC=4OC=CC4
| 0.602629 | 5.926289 | 4.826289 | 4.726289 | 4.726289 |
S(=O)(=O)(N1CCOCC1)C=2C(=CC=C(C2)C(=O)NC3=CC=C(C=C3)C(OCC)=O)C
| 0.703778 | 7.037783 | 3.837783 | 6.437783 | 5.437783 |
O=C(N1C=2C(CC1)=CC=CC2)CCC3=C(N4N=CN=C4N=C3C)C
| 0.742164 | 7.521635 | 6.521635 | 6.721635 | 6.021635 |
S(=O)(=O)(NC=1C=C(OC)C=CC1)C2=CC=3N(CC)C(=O)C(=O)N(C3C=C2)CC
| 0.634946 | 5.149457 | 2.949457 | 4.949457 | 3.849457 |
C1(=C(C=C2C(=C1)C(=CC=N2)OC3=CC=C(C=C3)NC(NC(=O)C4=C(C=CC=C4)C)=S)OC)OC
| 0.35898 | 3.989803 | 0.789803 | 3.089803 | 2.689803 |
S1C(=C(NC(=O)CN2CCN(C3=CC=C(F)C=C3)CC2)C=C1)C(OC)=O
| 0.811278 | 6.912778 | 5.612778 | 6.212778 | 5.512778 |
BrC=1C(CN2C3=C(N(C(=O)NC3=O)C)N=C2N(C)C)=CC=CC1
| 0.745693 | 5.356934 | 6.256934 | 3.456934 | 4.656934 |
ClC1=C(C(=O)NC2=CC=C(S(=O)(=O)N(C)C)C=C2)C(F)=CC=C1
| 0.915381 | 7.95381 | 6.85381 | 6.85381 | 7.15381 |
S=C1N(C(=O)C2=C(N1)C=C(C(=O)N3CCN(CC3)C)C=C2)CC=4C(OC)=CC=CC4
| 0.65198 | 6.519799 | 3.519799 | 5.519799 | 4.919799 |
S1C(=C(N=C1NC(=O)COC=2C(OC)=CC=CC2)C)C(OC)=O
| 0.814412 | 6.344124 | 5.744124 | 6.144124 | 5.744124 |
O1C=2C(C(=C1)CC(=O)NC3=C(OC)C=CC(OC)=C3)=CC(=CC2)C
| 0.77167 | 6.616698 | 6.016698 | 6.316698 | 5.916698 |
ClC1=CC=C(SCC(=O)NC2=NOC(=C2)C)C=C1
| 0.873754 | 6.637542 | 6.337542 | 6.537542 | 6.237542 |
S1/C(=N\C2CCCCC2)/N(CC1C)CC(=O)NC=3C(CC)=CC=CC3CC
| 0.756785 | 7.167854 | 3.667854 | 5.567854 | 5.067854 |
ClC=1SC(C(=O)NC=2SC=3C(N2)=CC=CC3)=CC1
| 0.766955 | 6.16955 | 6.26955 | 5.56955 | 5.46955 |
S1C(CNC(=O)C=2C3=NC=4C(N=C3N(C2N)CC(C)C)=CC=CC4)=CC=C1
| 0.551965 | 4.719653 | 3.419653 | 3.319653 | 3.219653 |
O1C(=NC=2C1=CC=C(C2)C)C3=CC=C(NC(=O)CC(C)C)C=C3
| 0.753746 | 7.537458 | 4.637458 | 6.137458 | 6.037458 |
S1C(C=2N(C(=CC2)CCC(O)=O)CC(=O)NC3=C(OC)C=CC(OC)=C3)=CC=C1
| 0.55445 | 3.544504 | 2.744504 | 3.344504 | 3.244504 |
OC=1N(C=2N=C(N=C(C2N1)C(=O)N)CC(C)C)C=3C=C(C=CC3)C
| 0.763854 | 7.238537 | 7.238537 | 5.738537 | 5.938537 |
O1C=2C(OC1)=CC=C(CN3N=NN=C3CN4C5CC(NC(=O)NC6CCCCC6)CC4CC5)C2
| 0.6725 | 6.824997 | 4.124997 | 6.724997 | 6.524997 |
C=1(C=CC=2NN=CC2C1)C=3ON=C(C3)CCC
| 0.747251 | 5.572511 | 5.372511 | 4.972511 | 4.872511 |
ClC1=CC=C(OCC(OCCN(C)C)=O)C=C1
| 0.729092 | 4.090918 | 3.190918 | 3.190918 | 3.090918 |
O=C(N1CCC(CC1)CC2=CC=CC=C2)CN3C4=C(N(C=C4)C)C=C3C(OC(C)C)=O
| 0.56495 | 5.749502 | 2.249502 | 4.949502 | 4.149502 |
S1C2=C(C=3C1=CC=CC3)C(=O)N(N=C2C)C(C)C(OCC)=O
| 0.696836 | 5.268357 | 5.068357 | 4.568357 | 4.668357 |
ClC=1C=C2OC(=NC2=CC1)NC3=CC=C(C=4C=5C(=C(O)NC5)C=C(OCCCN)C4)C=C3
| 0.233925 | 3.639246 | -1.260754 | 1.539246 | 0.739246 |
O(C1=C(C=CC=C1)C(OCC(=O)NC(=O)N)=O)C2=CC=CC=C2
| 0.818568 | 7.485682 | 6.885682 | 6.385682 | 6.085682 |
S(=O)(=O)(/C(=C/C1=C(N2CC(OC(C2)C)C)N=C3N(C1=O)C=CC=C3)/C#N)C4=CC=C(C=C4)C
| 0.546781 | 4.467808 | 1.467808 | 2.567808 | 3.467808 |
O(C(=O)C12CC3CC(C1)CC(C2)C3)CC(=O)NCC=4OC=CC4
| 0.847789 | 6.877894 | 6.377894 | 6.677894 | 6.677894 |
S1(=O)(=O)C=2C(N(C(=O)CC1)CC(=O)NCC3=CC=CC=C3)=CC=CC2
| 0.898025 | 8.280249 | 7.280249 | 8.180249 | 6.780249 |
O1C=2C=C(CNC=3N4C(=NC3C=5C=CC=CC5)C=CC=C4)C=CC2OC1
| 0.598648 | 6.886476 | 5.386476 | 5.386476 | 5.086476 |
O(C=1C(=CC(=CC1)C)CC=C)CC(O)CN2CCN(C3=CC=CC=C3)CC2
| 0.727546 | 6.775459 | 4.775459 | 6.275459 | 6.275459 |
ClC1=CC=C(C=2N(C(=NC2)N)C)C=C1
| 0.780174 | 5.501743 | 4.701743 | 4.501743 | 4.801743 |
FC=1C(C(=O)NC=2C=CN=CC2)=C(F)C=CC1
| 0.867327 | 6.873271 | 6.373271 | 6.073271 | 6.373271 |
S(C1=NC(=CC(=C1C#N)COC)C)CC(=O)NC2=C(C=CC=C2)C
| 0.814632 | 6.146324 | 5.646324 | 5.546324 | 6.146324 |
O=C(N1CCN(CC1)C=2N=CC=CN2)C=3C=4C(N=C(C3)C5=CC(OC)=CC=C5)=CC=CC4
| 0.496954 | 5.769544 | 1.869544 | 4.469544 | 4.969544 |
S1C=2N=C(C=C(C2C(=C1C(=O)NC=3SC=CN3)C)C(F)(F)F)C=4SC=CC4
| 0.434006 | 3.340061 | 0.740061 | 3.040061 | 2.340061 |
O(C1=CC=2CCCC2C=C1)CC(=O)N3CCC=4C3=CC=CC4
| 0.869815 | 8.298154 | 7.998154 | 7.798154 | 7.898154 |
O1C(C2C3=C(NC(=O)C2)C=C(OC)C(OC)=C3)=CC=C1
| 0.93372 | 8.437204 | 7.337204 | 6.837204 | 6.437204 |
S(C=1N(C(=NN1)C2=C(OC)C=CC=C2)CC)CC(=O)C=3C=C(O)C(O)=CC3
| 0.365531 | 2.355309 | 1.955309 | 1.555309 | 1.855309 |
S(C=1N=C(C2=C(C1C#N)CCCC2)C)CC(=O)NC=3C=CC(OC)=CC3
| 0.811869 | 7.318685 | 5.018685 | 7.318685 | 6.118685 |
O1C=2C(=NC(=NC2NCCCN3C=CN=C3)C4=CC=CC=C4)C=5C1=CC=CC5
| 0.437831 | 4.278311 | 4.278311 | 3.878311 | 3.278311 |
S(C=1N(C(=NN1)CCC)CCCOC)CC(=O)N2C(CCCC2)C
| 0.504001 | 2.540008 | 1.940008 | 1.840008 | 1.740008 |
O(C(=O)N1CCN(C=2C=CC(NC(=O)CN3N=C(N=N3)C=4C=CC=CC4)=CC2)CC1)C(C)(C)C
| 0.619944 | 7.299435 | 3.999435 | 5.399435 | 4.699435 |
O(C=1C=2NC=3C(C(=O)NC2C=CC1)=CC=C(NC4=CC=NC=C4)C3)C
| 0.671856 | 6.618559 | 4.618559 | 5.618559 | 5.418559 |
O=N=1C2=C(N(C1C=3C=CC=CC3)C)/C(=N\O)/CCC2
| 0.366484 | 2.964839 | 1.964839 | 0.764839 | 1.664839 |
N1(CCCC1)C2=NC=NC=3N(N=CC23)C4=CC=CC=C4
| 0.713618 | 5.736177 | 6.536177 | 5.936177 | 4.536177 |
S(=O)(=O)(N1CCOCC1)C=2C(OC)=CC=C(C2)C(=O)NC3=CC(=CC=C3)C(=O)C
| 0.721671 | 7.616706 | 4.016706 | 6.316706 | 5.816706 |
O1CCN(C2=C(NC(=O)CC3=CC=CC=C3)C=CC=C2)CC1
| 0.94295 | 7.629501 | 7.729501 | 8.629501 | 7.429501 |
S(=O)(=O)(N1CCN(CC1)C)C=2C3=C(SC2C)N=CN(C3=O)CC(=O)NC=4C=C(OC)C=CC4
| 0.553665 | 5.436647 | 2.336647 | 4.236647 | 3.236647 |
O1C(N2CCCCCC2)=C(N=C1C=3C=CC(OC)=CC3)C#N
| 0.865795 | 7.057945 | 7.157945 | 6.857945 | 6.457945 |
S(C=1N(C(=NN1)C2CCCCC2)CC=C)CC(=O)NC3CCCCC3
| 0.587018 | 4.770179 | 2.770179 | 4.370179 | 3.970179 |
O1N=C(N=C1CCCOC2=CC=CC=C2)C3=CN=CC=C3
| 0.649474 | 5.394736 | 3.994736 | 4.394736 | 4.894736 |
BrC1=CC(CNC=2C=CC(O)=CC2)=C(OC)C=C1
| 0.844779 | 6.347793 | 6.247793 | 5.747793 | 5.347793 |
OC=1N(C2=C(C1CC=3N(C(=O)C4=C(N3)C=CC=C4)C)C=CC=C2)CCC
| 0.613569 | 5.135686 | 5.035686 | 5.035686 | 4.835686 |
O(C(=O)C=1C=2C(N=C(C1)C=3C=CC(OC)=CC3)=CC=CC2)CC(=O)NCC
| 0.67981 | 6.898096 | 4.798096 | 5.598096 | 5.498096 |
S1C=2C(N(C1=O)CCC(=O)NC3=C(OC)C=CC=C3)=CC=CC2
| 0.78273 | 6.627303 | 6.227303 | 5.927303 | 5.927303 |
S1C(NC(=O)C2=NC=CC=C2)=NN=C1SCC
| 0.67904 | 4.090398 | 4.190398 | 3.790398 | 3.190398 |
O(C(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C(=O)CCCCCCC
| 0.090265 | -2.297348 | -2.697348 | -1.997348 | -2.197348 |
ClC1=CC=C(N2N=CC=3C2=NC=NC3NCC4=NC=CC=C4)C=C1
| 0.617644 | 6.476436 | 3.376436 | 5.276436 | 4.776436 |
O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)C[C@H]4O)CO)[C@H](O)C[C@@]1([C@H](CC2)C=6C=C(OC6)O)C
| 0.204334 | -0.156658 | -1.556658 | -2.056658 | -0.356658 |
S1C2=NC3=C(C=C2C(N)=C1C(=O)NCC4=CC=CC=C4)C(=O)CCC3
| 0.757852 | 7.778521 | 4.778521 | 6.378521 | 5.678521 |
O=C(N1CCN(CC1)C=2N3N=C(C(=C3N=C(C2)C)C4=CC=CC=C4)C)C=5OC=CC5
| 0.525059 | 5.650594 | 1.550594 | 3.150594 | 4.450594 |
S=C(N=C1C(N(N(C1=O)C2=CC=CC=C2)C)C)/C=C/3\N(C=4C(C3(C)C)=CC=CC4)C
| 0.537 | 4.570005 | 1.870005 | 2.170005 | 3.070005 |
S(C=1C2=C(C(=O)C=3C(C2=O)=CC=CC3)C=CC1C(=O)NC)CC
| 0.752154 | 6.421538 | 6.721538 | 6.121538 | 5.121538 |
FC1=CC=C(C=2ON=C(C(=O)NC3=NN(C=C3)CC4=CC=C(C=C4)C)C2)C=C1
| 0.56403 | 6.840301 | 3.640301 | 5.940301 | 5.440301 |
FC1=CC=C(NC(=O)CN2CCN(CC2)CC(=O)NC=3C(OC)=CC=CC3)C=C1
| 0.744103 | 6.541033 | 4.541033 | 6.341033 | 6.241033 |
S1C=2N(N=C1C3=CC(OC)=CC=C3)C(=NN2)C4=CC(=CC=C4)C
| 0.574946 | 5.449461 | 4.349461 | 4.949461 | 4.849461 |
FC(F)(F)C=1N2N=C(C=C2N=C(C1)C=3OC=CC3)C(=O)NC4=NN(C=C4)CC5=CC=C(C=C5)C
| 0.401418 | 6.314181 | 1.714181 | 4.514181 | 3.214181 |
S(CC=1C(=CC=CC1)C)CC(=O)NC(=O)NCC=2OC=CC2
| 0.858939 | 7.689389 | 5.989389 | 6.789389 | 7.089389 |
O=C(N1CC(C=2NC3=C(N2)C=C(C(=C3)C)C)CCC1)NCC4=CC=CC=C4
| 0.730868 | 8.708678 | 5.008678 | 8.108678 | 7.208678 |
N1(C(C=2C=3C(NC2C)=CC=CC3)C4=NC=CC=C4)CCC(CC1)C
| 0.759064 | 6.490639 | 6.390639 | 4.890639 | 4.890639 |
S(C1=C2N=CC=CC2=CC=C1)CC(=O)N3CCCC3
| 0.805444 | 6.254438 | 6.354438 | 5.854438 | 6.154438 |
S(=O)(=O)(C1=CC=C(C=C1)C)CC=2OC(C(=O)N3CC(C(OCC)=O)CCC3)=CC2
| 0.668411 | 6.284114 | 3.684114 | 5.684114 | 5.684114 |
OC1(C(C(C(C(=O)C1)C(OCC)=O)C=2OC=CC2)C(OCC)=O)C
| 0.639882 | 3.398819 | 3.498819 | 3.498819 | 2.398819 |
S(C1=CC=C(F)C=C1)CCC2=CC=NC=C2
| 0.748888 | 4.68888 | 4.28888 | 4.58888 | 4.08888 |
S1C=2N(CN(C1)C3=C(OC)C=C(OC)C=C3)C(=O)CC(C2C#N)C4=C(OC)C=CC(OC)=C4
| 0.631742 | 4.317421 | 1.617421 | 2.917421 | 3.617421 |
S1C=C(N=C1)C=2C(=O)C3=C(OC2)C=C(O)C(=C3)CC
| 0.77851 | 6.085104 | 5.185104 | 5.185104 | 4.685104 |
S(C=1C(=CC=C(C1)C)C)CC(OCC(=O)C=2OC=CC2)=O
| 0.464822 | 2.948217 | 2.448217 | 2.348217 | 1.948217 |
O=C1N2N3C(=NN=C3)C=4C(C2=NC5=C1C=CC=C5)=CC=CC4
| 0.322818 | 4.028176 | 2.528176 | 2.828176 | 1.928176 |
S(C=1N(C(=NN1)CNC(=O)C=2OC=CC2)C=3C(OC)=CC=CC3)CC(=O)NC4=C(C=CC(=C4)C)C
| 0.338473 | 3.184735 | -0.115265 | 2.184735 | 2.084735 |
S1C(N2CCC(CC2)C(=O)NCCCN3CCN(CC3)CC4=CC=CC=C4)=NN=C1N5C=CC=C5
| 0.462546 | 5.425457 | 1.525457 | 5.525457 | 2.425457 |
OC=1N(C(O)=C2C1C3CC2C=C3)CCC(=O)N4C=5C(CC4C)=CC=CC5
| 0.83395 | 8.239501 | 7.639501 | 7.039501 | 7.339501 |
S(=O)(=O)(N(C1CCCCC1)CC(=O)N2CCN(C3=CC=C(F)C=C3)CC2)C4=CC=C(C=C4)C
| 0.640307 | 6.50307 | 3.30307 | 4.70307 | 4.80307 |
S=1(O)(O)=CC=2C(=NN(C2NC(=O)CCC3CCCCC3)C4=CC=C(F)C=C4)C1
| 0.644611 | 6.346109 | 2.246109 | 4.646109 | 4.846109 |
ClC=1C(CSC=2OC(=NN2)C=3C=CN=CC3)=CC=CC1
| 0.679804 | 5.298042 | 5.098042 | 4.898042 | 4.898042 |
S(C=1N=C2N=C(C=C(C2=C(O)N1)C(F)(F)F)C=3SC=CC3)CC(=O)NCC=4OC=CC4
| 0.319174 | 2.59174 | 0.29174 | 2.79174 | 1.99174 |
O(C=1C=C2C(=C(N(C2=CC1)C)C)C(OCC)=O)C(=O)C=3OC=CC3
| 0.541827 | 4.618273 | 3.318273 | 3.718273 | 3.618273 |
ClC=1C(CN2CC34OC(C(C3C2=O)C(=O)NCCCC)C=C4)=CC=CC1
| 0.614584 | 5.245844 | 3.745844 | 5.045844 | 4.145844 |
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