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=1SC(S(=O)(=O)NC=2C3=C(N(C(=C3C(OCC)=O)C)C)C=CC2OC)=CC1 | 0.578248 | 3.982479 | 1.782479 | 3.082479 | 3.482479 |
ClC=1C=C2C(=O)N3C(=NC2=CC1)C(C(=O)N4CCC(N5CCCCC5)(CC4)C(=O)N)=CC=C3 | 0.596069 | 6.160693 | 2.560693 | 6.360693 | 4.360693 |
O1C2=NC=3C(C=C2C=C1C(=O)NC4=CC=5OCOC5C=C4)=CC=C(OC)C3 | 0.593717 | 7.937173 | 3.437173 | 5.937173 | 5.437173 |
O(C=1C=C(C2=CC3=C(C=C2)C=NC=C3)C=NC1)CC(NC(=O)CN(C)C)CC=4C=5C(NC4)=CC=CC5 | 0.326495 | 4.164952 | -0.335048 | 3.764952 | 2.864952 |
C1(=CC=C2C(=C1)C3=NNC(C=4C=CC(=NC4)C#N)=C3C2)OCCN5CCOCC5 | 0.56646 | 5.364598 | 2.664598 | 5.664598 | 4.064598 |
ClC=1C(=CC(NC(=O)CN2CCN(S(=O)(=O)C3=CC=C(F)C=C3)CC2)=CC1)C(F)(F)F | 0.666988 | 7.069884 | 6.169884 | 6.169884 | 6.169884 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC=2N(CCC)C=3C(N2)=CC=CC3)C=4SC=CC4 | 0.645608 | 6.756075 | 2.556075 | 6.156075 | 5.356075 |
O1N=C(C(=O)N2CC(O)CCC2)C=C1C=3C=C4C(NN=C4)=CC3 | 0.752265 | 7.222645 | 6.822645 | 6.622645 | 6.622645 |
F[C@@]12[C@H]([C@H]3[C@@]([C@](O)([C@@H](C3)C)C(=O)COC(=O)C)(C[C@@H]1O)C)CC=C4[C@]2(C)C=CC(=O)C4 | 0.522825 | 4.628253 | 2.028253 | 1.028253 | 3.328253 |
O=C1N(C=2C=C(C=CC2)C(O)=O)CCC1 | 0.795714 | 5.857141 | 5.257141 | 5.457141 | 5.457141 |
C=1C(=CC=2/C(/C(NC2C1)=O)=C/C=3C4=C(N(C3)C)C=CC=C4)S(N)(=O)=O | 0.692361 | 7.723613 | 5.423613 | 5.123613 | 6.023613 |
ClC=1C=C(C=2OC(=C(N2)CN3CC(CCC3)C(=O)NCCC4=CC(OC)=C(OC)C=C4)C)C=CC1 | 0.453235 | 5.232345 | 1.632345 | 4.432345 | 3.532345 |
ClC1=CC=C(N2CCN(CC2)CC(=O)NC=3C=C(F)C=CC3)C=C1 | 0.921905 | 8.919046 | 7.319046 | 8.019046 | 8.319046 |
O=C(N1CCN(C2C=3C(C=4C2=CC=CC4)=CC=CC3)CC1)C=5N=NC(O)=C6C5C=CC=C6 | 0.531239 | 6.612389 | 2.712389 | 4.912389 | 5.312389 |
C=1C(=O)CC=2[C@@](C1)(C)[C@@]3([C@@H](CC2F)[C@H]4[C@@]([C@](C(COC(=O)C)=O)(OC(=O)C)[C@@H](C)C4)(C[C@@H]3O)C)F | 0.597631 | 4.676307 | 2.676307 | 2.076307 | 3.076307 |
C12=C(OC(=C1C=CC(=C2OC)OC)[C@H]3C=4C(=C5OCOC5=CC4CCN3C)OC)O | 0.696326 | 4.26326 | 2.66326 | 3.46326 | 4.76326 |
O=C1N(C(=O)N(C=2N=C(N(C21)CCCCC)CN3C(CCCC3)C)C)C | 0.73837 | 4.983705 | 5.083705 | 4.583705 | 4.383705 |
S(=O)(=O)(N1CCN(CC1)CC(=O)NC2=CC(F)=CC=C2)C3=CC=C(OC)C=C3 | 0.78982 | 7.298198 | 4.898198 | 6.198198 | 6.698198 |
C1(=C(SC2=C3C(NC=N3)=NC=N2)N(C)C=N1)N(=O)=O | 0.433288 | 1.432879 | 1.432879 | 1.832879 | 0.132879 |
S(C=1OC=2C(N1)=CC=CC2)CC(=O)NC3=C(N4CCCCCC4)C=CC=C3 | 0.634548 | 6.145479 | 4.245479 | 5.845479 | 5.845479 |
C(C(=O)OCC)(OC=1C=CC(=CC1)Cl)(C)C | 0.761605 | 4.116046 | 4.216046 | 4.016046 | 3.716046 |
ClC1=CC=C(N(=O)=O)C=C1C(=O)NC=2C=CC=CC2 | 0.688652 | 6.086523 | 5.086523 | 4.386523 | 4.686523 |
S1C=2CCCCC2N=C1NC(=O)C(SC3=NC(=CC(O)=N3)C)CC | 0.624848 | 5.048483 | 4.948483 | 5.048483 | 4.048483 |
O1N=C(C=C1C2=CC=C(OC)C=C2)CCCC(=O)NCCC=3C(OC)=CC(OC)=CC3 | 0.500059 | 4.100595 | 2.400595 | 3.900595 | 3.100595 |
OCCCNC1=NC=NC=2NC=C(C21)C=3C=CC=CC3 | 0.62124 | 4.612397 | 3.812397 | 4.312397 | 2.812397 |
O=C(NCCC1=CCCCC1)CN2CCN(C=3N=CC=CN3)CC2 | 0.803531 | 7.235311 | 5.635311 | 6.235311 | 6.935311 |
COC=1C=C2N=CN(C3=CC(OCC4=CC=CC=C4C(F)(F)F)=C(S3)C(N)=O)C2=CC1OC | 0.413129 | 4.731287 | 0.231287 | 2.731287 | 2.331287 |
OC=1N(C2CCCCCCC2)C(=C3C1C=CC=C3)C(=O)NCC4=CC=CN=C4 | 0.675367 | 6.553675 | 5.653675 | 4.053675 | 4.853675 |
O1C(C=2N(C(O)=C(O)C2C(=O)C=3C(=CC=C(C3)C)C)CCN4CCOCC4)=CC=C1 | 0.606258 | 4.162585 | 3.662585 | 4.762585 | 3.562585 |
C(N(C=1C=C(C=CC1)C)C)(OC=2C=C3C=CC=CC3=CC2)=S | 0.621659 | 5.616586 | 5.816586 | 5.416586 | 4.516586 |
O=C(NC=1CC=2C3=C(N=CC3=CN=NC2O)C1)C4C(C4)C5=CC=CC=C5 | 0.762078 | 8.420777 | 5.220777 | 7.320777 | 7.520777 |
C=1C=CC(N=NC=2C=CC(O)=CC2)=CC1 | 0.732488 | 5.624881 | 4.824881 | 4.424881 | 4.424881 |
O1C=2C(C(NC(=O)C3=CC=4OCOC4C=C3)=C1C(=O)NC=5C=C(OC)C=CC5)=CC=CC2 | 0.477241 | 5.972406 | 2.072406 | 5.472406 | 4.972406 |
O(C1=CC(C=2N(N=NC2)C=3C=CC(NC(=O)C=4OC=CC4)=CC3)=CC=C1OC)C | 0.538476 | 4.984762 | 2.084762 | 3.684762 | 3.984762 |
O=C1N(C2CCCCC2)C(CC1)C(=O)NCC3=CC=C(C=C3)C | 0.928713 | 9.187135 | 8.187135 | 8.687135 | 6.987135 |
ClC1=CC(C2=NNC=C2C3=NC=NC=C3)=CC=C1Cl | 0.780068 | 5.800683 | 6.300683 | 5.600683 | 4.800683 |
C1=NC=C(C2=CC=C(NC(=O)NC3=CC(=CC=C3F)C)C=C2)C=4C(=NN(C41)C)N | 0.485469 | 6.054687 | 2.354687 | 4.754687 | 4.154687 |
S=C(N1CCN(CC1)C(=O)C)C=2OC(C3=CC=C(OC)C=C3)=CC2 | 0.801439 | 6.914392 | 4.614392 | 6.414392 | 6.314392 |
ClC1=C(S(=O)(=O)N(CC)CC)C=C(C=C1)C(=O)NC=2C=CN=CC2 | 0.85062 | 7.106202 | 6.006202 | 6.306202 | 6.306202 |
C(C#N)(C#N)=CC=1C=C(O)C(=CC1)O | 0.513777 | 1.937773 | 1.437773 | 1.437773 | 1.337773 |
OC=1C=CC(=CC1)C2=NC3=NC=CNC3=C2CCCC | 0.758488 | 6.68488 | 5.58488 | 4.98488 | 4.98488 |
O1C=2C(C(NC(=O)C3=CC=4OCOC4C=C3)=C1C(OCC)=O)=CC=CC2 | 0.721429 | 7.314295 | 6.314295 | 6.314295 | 5.714295 |
ClC=1C=CC(C2=C(NN=C2C)C=3C(O)=CC(O)=CC3)=CC1 | 0.666641 | 6.066405 | 5.366405 | 4.166405 | 3.866405 |
C1(=CC=C2C(=C1)C=NN2)C3=C(N=CN3CCN4CCOCC4)C5=CC=C(C=C5)F | 0.565142 | 5.351418 | 3.151418 | 3.951418 | 4.451418 |
O=C1N(CCC1)CN(C2=CC=CC=C2)C(=O)C3=CC(=C(C=C3)C)C | 0.863799 | 7.537994 | 7.937994 | 7.637994 | 5.837994 |
ClC=1C=C2N=C3CC(CC(=O)C3SC2=CC1)(C)C | 0.709424 | 4.594242 | 5.094242 | 3.894242 | 3.794242 |
O1CCN(C2=NC=3C(C(=C2)C)=CC(NC(=O)CCC(=O)NCCCOC)=CC3)CC1 | 0.611664 | 5.416641 | 2.516641 | 5.116641 | 4.416641 |
N1=CN=C2SC3=C(C2=C1N)C=4C(=CC(=CC4)NC(NC5=CC=CC(=C5)C)=O)CC3 | 0.440996 | 6.409957 | 2.009957 | 4.209957 | 4.909957 |
ClC1=C(S(=O)(=O)N)C=C(C(NCC=2OC=CC2)=C1)C(=O)O | 0.768936 | 5.389364 | 5.689364 | 5.089364 | 4.589364 |
ClCCN(P1(OCCCN1)=O)CCCl | 0.605721 | 1.557207 | 1.457207 | 1.357207 | 0.957207 |
BrC1=CC=2CC(N(C2C(S(=O)(=O)NCC3OC=4C(OC3)=CC=CC4)=C1)C(=O)C)C | 0.726399 | 6.663993 | 4.163993 | 6.663993 | 6.863993 |
ClC1=CC(C(O)CNC2=C(C=3NC4=C(N3)CC(N5CCOCC5)=CC4=C)C(O)=NC=C2)=CC=C1 | 0.426163 | 5.061632 | 0.061632 | 4.661632 | 4.061632 |
C1(=C(C=C2C(N(CCC2=C1)C)CC3=CC=C(C(=C3)OC)OC)OC)OC | 0.791398 | 5.713981 | 6.113981 | 4.613981 | 5.113981 |
FC(F)C=1N=C(N2N=C(C=C2C)C)N=C(C3=CC=C(OC)C=C3)C1 | 0.728055 | 6.580555 | 6.180555 | 5.480555 | 5.680555 |
S(=O)(=O)(NC1=CC=C(C=2C=C3C(NN=C3NC(=O)C)=CC2)C=C1)CCC | 0.617112 | 5.971121 | 3.171121 | 5.171121 | 5.671121 |
S(C=1N(C2CCCCC2)C(=NN1)CNC(=O)C=3C=CC(OC)=CC3)C(C)C(OCC)=O | 0.462696 | 3.526963 | 1.726963 | 2.826963 | 3.026963 |
S(=O)(=O)(N1CCC(CC1)C(=O)NCC2=CC=C(F)C=C2)N3CCCCC3 | 0.844128 | 7.941277 | 6.441277 | 7.141277 | 6.241277 |
S(O)(O)(=CC=1C(=CC=CC1)C)=CCC(=O)NCCCN2CCN(C=3C(F)=CC=CC3)CC2 | 0.414078 | 3.140782 | 0.240782 | 3.940782 | 3.840782 |
S1C(C(=O)NC1=NC2=CC=CC=C2)=CC3=CC(O)=C(OC)C=C3 | 0.849187 | 7.191872 | 4.791872 | 6.591872 | 5.291872 |
O1C(CCC1)CNC(=O)C=2N(CC3=CC=4OCOC4C=C3)C(O)=C5C2C=CC=C5 | 0.695216 | 6.25216 | 5.25216 | 5.35216 | 6.75216 |
FC(F)(F)C1=CC=2C(=NC=CC2NC(=O)NC=3N=CC=NC3)C=C1 | 0.749476 | 7.894762 | 5.494762 | 6.394762 | 5.694762 |
C1=NC=C(C)C2=C1C=CC=C2S(N3C(CNCCC3)C)(=O)=O | 0.918414 | 7.184135 | 8.084135 | 7.584135 | 6.584135 |
O[C@]1([C@@]2([C@H]([C@H]3[C@H]([C@@H](O)C2)[C@@]4(C(=CC3)CC(=O)C=C4)C)CC1)C)C(=O)COC(=O)C | 0.554012 | 5.040123 | 1.940123 | 2.440123 | 3.340123 |
S1C2=C(C(C=3C=C4N=C(SC4=CC3)C)=C1)C(=NC=C2C=CC(=O)NC)N | 0.521465 | 4.714649 | 2.014649 | 4.314649 | 3.514649 |
S(C=1N(C2=CC=C(OC)C=C2)C=CN1)CC(=O)NC3=C(OC)C=C(OC)C=C3 | 0.58327 | 4.832702 | 2.832702 | 4.332702 | 3.832702 |
ClC=1C(=CC(OC)=C(NC(=O)NC=2N=CC(=NC2)C#N)C1)C | 0.906086 | 7.56086 | 6.26086 | 6.66086 | 6.36086 |
S(C=1N(C(=O)C2=CC(N3CCCCC3)=CC=C2N1)CC4=CC=CC=C4)CC#N | 0.485764 | 4.257638 | 1.857638 | 2.757638 | 3.257638 |
O=C(N1CCN(C2=NC=CC=C2)CC1)CCC(O)=O | 0.860532 | 5.805315 | 5.905315 | 5.805315 | 6.005315 |
ClC=1C=C2N(C(=O)C=C(SCC(=O)NCCCN3CCOCC3)C2=CC1)C | 0.560268 | 5.002684 | 3.502684 | 4.102684 | 3.802684 |
FC=1C(NC=2OC=3C(N2)=CC(=CC3C)C)=CC=C(C=4C(N)=C(C=CC4)C(=O)N)C1 | 0.438821 | 5.688209 | 1.488209 | 3.888209 | 4.488209 |
O=C(NC=1N(C=2C(N1)=CC(N(C(=O)C3CCCCC3)C)=CC2)CCCC)C4=CC(=CC=C4)C#N | 0.506827 | 5.568265 | 1.768265 | 3.868265 | 4.468265 |
S(C=1N(C(=NN1)CNC(=O)NC=2C=CC=CC2)C)CC3=CC=CC=C3 | 0.666142 | 6.061421 | 4.861421 | 5.461421 | 5.661421 |
ClC1=CC=C(S(=O)(=O)NCCC2=CC3=C(N=C2O)C(OC)=CC=C3OC)C=C1 | 0.60667 | 5.766696 | 3.766696 | 4.966696 | 4.566696 |
S1C2=NC=NC(N)=C2C(C(=O)NC=3C=CC(NC(=O)NC4=C(C=CC=C4)C)=CC3)=C1 | 0.389225 | 5.392249 | 1.892249 | 3.692249 | 2.592249 |
O=C1N(C=2C(=CC=CC2)C)C(=O)NC(=O)C1C=NC=3C=CC(N(C)C)=CC3 | 0.667902 | 5.679023 | 3.279023 | 3.579023 | 4.079023 |
S1C2=C(C(OC3=CC=C(C(F)(F)F)C=C3)=CN=C2)C=C1C=4OC(=NN4)C | 0.474016 | 4.740157 | 2.240157 | 3.740157 | 4.240157 |
S(=O)(=O)(NCC(=O)N1CCN(CC1)C(OCC)=O)C=2SC=CC2 | 0.815141 | 6.051409 | 4.951409 | 5.651409 | 5.251409 |
S(=O)(=O)(N(C=1C=C(C=CC1)C)C)C=2C=C3N=C(O)C(O)=NC3=CC2 | 0.753895 | 6.238955 | 6.238955 | 6.538955 | 5.838955 |
O(C=1C=CC(NC(=O)C)=CC1)CC | 0.770679 | 3.906789 | 3.606789 | 3.506789 | 4.106789 |
ClC=1C(CC2=C(N3N=C(SCC(=O)NCC=4OC=CC4)N=C3N=C2C)C)=C(F)C=CC1 | 0.418203 | 3.582029 | 1.782029 | 3.982029 | 3.482029 |
O=C(N(C)C)C=1N(N=NC1C=2C=C3C(NN=C3)=CC2)CC4=CC=CC=C4 | 0.615816 | 4.758161 | 5.458161 | 5.758161 | 4.358161 |
S(=O)(=O)(N(C1=CC=C(OC)C=C1)CC(=O)NCC=2C=C(OC)C=CC2)C3=C(ON=C3C)C | 0.52373 | 4.937295 | 3.237295 | 4.137295 | 4.237295 |
S1C(CNC=2N=C(C=C(N2)C(F)(F)F)C=3OC=CC3)=CC=C1 | 0.770842 | 5.90842 | 5.60842 | 5.70842 | 5.50842 |
S(=O)(=O)(C1=C(OC(=O)C=2SC=CC2)N(N=C1C)C(C)(C)C)C3=CC=C(C=C3)C | 0.588099 | 3.380986 | 1.680986 | 3.180986 | 3.380986 |
O=C(NC(CC1=CC=CC=C1)CO)C2=CC=C(C=3C=CN=CC3)C=C2 | 0.729068 | 7.090681 | 5.990681 | 6.090681 | 6.190681 |
S1C=2C(C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1)=C(N=CC2C5=CN(N=C5)C)N | 0.314905 | 5.149049 | 1.249049 | 3.749049 | 2.649049 |
OC1=NC=2C(C=C1CN(C(C=3N(N=NN3)C(CC)(C)C)C(C)C)CCCO)=CC(=CC2)C | 0.492006 | 3.720062 | 2.520062 | 3.020062 | 2.620062 |
C=1(O)C=2SC=3C(Cl)=CC=C(Cl)C3C2N=CN1 | 0.674932 | 4.849321 | 3.949321 | 4.249321 | 3.549321 |
C1CCOC=2N=C(NC(NC=3C=C(C(=CC3OCC1)CCCO)Cl)=O)C=NC2C#N | 0.677394 | 5.573936 | 3.073936 | 3.473936 | 4.873936 |
C1=CC(C(NC2=CC=CC=C2)=O)=CC=C1 | 0.787491 | 6.374914 | 5.374914 | 5.274914 | 5.574914 |
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=C(C3)C)CC(=O)CC4)C)CC2)CC1)C)C(=O)C | 0.724363 | 6.043634 | 3.543634 | 3.843634 | 4.643634 |
C1(=NN=C2C(=C1C3=CC=CC=C3)C(=NN2)N)C=4C=CC=CC4 | 0.592646 | 4.626461 | 4.826461 | 3.626461 | 3.326461 |
S(C=1C=C2OCCOC2=CC1)CC(=O)C3C(=O)N(C(=O)N(C3=N)C)C | 0.638043 | 5.580426 | 4.080426 | 4.980426 | 4.880426 |
BrC=1C(C=C(C=2NC3=C(N2)C=CC=C3)C#N)=CC(OC)=C(O)C1 | 0.680321 | 4.303214 | 4.803214 | 4.103214 | 3.703214 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC2CCCC2)N(CC)CC | 0.798446 | 5.284457 | 5.484457 | 5.884457 | 4.784457 |
OCCNC1=NC=C2C(C=C(C3=CN=CC=C3)C=C2)=C1 | 0.761192 | 7.011917 | 5.711917 | 5.611917 | 5.511917 |
C1(=CC2=C(C=C1)NC(=C2)C(=O)C=3NC4=C(C3)C=C(C=C4)O)O | 0.427336 | 4.473358 | 4.073358 | 3.073358 | 2.173358 |
ClC=1C(COC2=C(/C=N/N3C(N4N=C(C=C4C)C)=NN=C3C)C=CC=C2)=CC=CC1 | 0.430331 | 3.803309 | 2.903309 | 3.303309 | 2.003309 |
O=C1N(C(=O)C=2C1=CC=CC2)CC(=O)C3=C(N(C(=C3)C)CC=C)C | 0.483027 | 4.030266 | 3.130266 | 2.930266 | 3.230266 |
S(=O)(=O)(NCC=1C=CC(=CC1)C(=O)N(CCC#N)C)C2=CC=C(F)C=C2 | 0.803887 | 6.938873 | 5.638873 | 6.438873 | 6.738873 |
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