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(=NC1NC(=O)C)C)C2=CC=CC=C2
| 0.82834 | 6.383397 | 6.183397 | 5.583397 | 4.983397 |
C=1C=CC(S(NC=2C=CC(=CC2)C(NCCCC)=O)(=O)=O)=CC1
| 0.765381 | 6.753805 | 5.753805 | 5.953805 | 6.353805 |
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)CC)CC(=O)N3CC=4C(CC3)=CC=CC4
| 0.599154 | 5.791536 | 2.591536 | 4.391536 | 5.191536 |
FC1=CC=C(CNC(=O)C2=NOC3=C2CC(C(C)(C)C)CC3)C=C1
| 0.928565 | 9.485653 | 7.685653 | 8.585653 | 7.885653 |
O1C=2N=C(N)C=3C(C2CC1C4=CC=CC=C4)=C(C(=NC3N)N(CC)CC)C#N
| 0.720526 | 6.505265 | 3.605265 | 3.705265 | 5.205265 |
S(C=1N(C(=NN1)C2=CN=CC=C2)CCC3=CC=CC=C3)CC(=O)N4CCCCC4
| 0.559122 | 5.491218 | 2.991218 | 4.091218 | 4.091218 |
O(C=1C=C(CCNC(=O)C2=NNC=C2)C=CC1OC)C
| 0.835178 | 6.151781 | 5.751781 | 6.051781 | 5.451781 |
ClC=1C(OCC(=O)NC=2C=CC(S(=O)(=O)NC=3ON=C(C3C)C)=CC2)=CC=C(Cl)C1
| 0.529239 | 5.492389 | 2.692389 | 5.692389 | 4.792389 |
O(C=1C=C(N2CCN(CC2)CC3=NC(N4CCCC=5C4=CC=CC5)=NC(=N3)N)C=CC1)C
| 0.660311 | 7.603114 | 3.603114 | 6.003114 | 6.703114 |
O(C1=NC(OCC#C)=NC(OCC#C)=N1)CC#C
| 0.650324 | 2.803245 | 2.703245 | 2.503245 | 2.303245 |
ClC1=C(NC(=O)C=2SC=CC2)C=C(N)C=C1
| 0.806542 | 5.265416 | 5.165416 | 4.865416 | 4.565416 |
S(=O)(=O)(N1CCOCC1)C=2C=C3N=C(SCC(=O)NC4C=5C(CCC4)=CC=CC5)OC3=CC2
| 0.533145 | 5.43145 | 2.13145 | 6.63145 | 5.13145 |
BrC1=C(OCC(=O)C(C)(C)C)C=C2C(=C(OC2=C1)C)C(OC)=O
| 0.737558 | 5.375576 | 4.675576 | 5.175576 | 4.175576 |
S1C2=C(N(C(C(=O)N3CC(CCC3)C(O)=O)=C2)C)C=C1
| 0.922468 | 6.324678 | 7.324678 | 6.824678 | 6.124678 |
O1C2=C(OC1)C=CC(CNC(=O)COC3=NC=4C(N=C3C)=CC=CC4)=C2
| 0.759818 | 7.198184 | 6.498184 | 7.698184 | 7.298184 |
S1C(C(N(C1=S)CC)=N)C(=O)NC2=C(C(OC)=O)C=CC=C2
| 0.646741 | 3.367413 | 3.367413 | 3.767413 | 3.067413 |
N1C=2N=CC=CC2C(C=3N=C(NC4C(N)CCCC4)N=CC3)=C1
| 0.691574 | 6.515741 | 5.815741 | 4.715741 | 4.615741 |
S1C=2N(C=3C(N2)=CC=CC3)C(=O)CC1C=4C=C5OCOC5=CC4
| 0.683832 | 7.238318 | 6.538318 | 6.538318 | 5.738318 |
FC(F)(F)C=1C=C(C=CC1N(=O)=O)NC(=O)C(C)(C)O
| 0.660191 | 5.001912 | 4.701912 | 3.901912 | 3.601912 |
S1C=2C(N=C1NC(=O)C=3OC(=NC3C)C)=C(C=CC2)C
| 0.783366 | 7.233665 | 6.733665 | 6.333665 | 6.233665 |
C1(=C(C2=CNC3=C2C=CC=C3)C(=O)NC1=O)C4=CNC5=C4C=CC=C5
| 0.494386 | 4.343855 | 5.343855 | 3.443855 | 2.743855 |
BrC1=CC=C(SC2=C(N(N=C2C)C)C)C=C1
| 0.834995 | 4.849945 | 5.349945 | 5.249945 | 4.449945 |
O(C1=C(C(=O)N2CCN(C3CCCCC3)CC2)C=CC(OC)=C1)C
| 0.850177 | 6.401766 | 7.201766 | 5.501766 | 5.301766 |
C=1C=C(C=CC1)/C=C/C(C2=CC=CC=C2)=O
| 0.55623 | 3.962298 | 3.462298 | 3.562298 | 3.362298 |
ClC1=C2N(N=C1C(=O)N(CCC3=NC=CC=C3)C)C(=CC(=N2)C=4OC=CC4)C(F)(F)F
| 0.451923 | 4.619233 | 1.619233 | 3.519233 | 3.119233 |
S(C=1OC(=NN1)C2=CC=C(O)C=C2)CC3CCCCC3
| 0.858448 | 7.284482 | 7.184482 | 6.984482 | 6.284482 |
S1C=2N(C(=O)CC(N2)=CSC=3SC(NC4=C(C=C(C=C4)C)C)=NN3)C=C1
| 0.752892 | 8.228917 | 4.428917 | 6.628917 | 6.628917 |
ClC1=C(C=C(S(=O)(=O)NCC2OCCC2)C=C1)C(F)(F)F
| 0.91428 | 7.442803 | 7.142803 | 6.842803 | 6.742803 |
BrC=1SC(S(=O)(=O)NCC(=O)NC2=CC=3OCCOC3C=C2)=CC1
| 0.754418 | 6.844177 | 4.744177 | 6.344177 | 6.144177 |
BrC=1OC(C=2N(CC3=CC=CC=C3)C(SCC(=O)C4=C(F)C=CC=C4)=NN2)=CC1
| 0.264067 | 2.240666 | 0.740666 | 1.840666 | 1.740666 |
O1C(CNC=2N(N=C(N2)C=3C=CC=CC3)C(=O)C4=C(OC)C=CC=C4)=CC=C1
| 0.552027 | 4.720266 | 4.020266 | 4.120266 | 3.220266 |
O(C=1C=2C(N(C1C(=O)C)C)=CC=CC2)C(=O)C=3OC=CC3
| 0.546786 | 3.967865 | 3.667865 | 3.667865 | 2.167865 |
S(C=1N(C(=NN1)CC2=CC=CC=C2)CCOC)CC(=O)N(C)C
| 0.687755 | 4.177549 | 4.177549 | 4.177549 | 4.077549 |
N1(C(C=2N(N=NN2)CCC(C)C)C3=CC=CC=C3)CCN(CC1)CC=C
| 0.682216 | 4.52216 | 4.92216 | 3.32216 | 3.62216 |
S(C=1N(C=2C(OC)=CC=CC2)C(=NN1)CNC(=O)C=3OC=CC3)CC(=O)NC=4C=CC(OC)=CC4
| 0.322 | 2.419997 | -0.480003 | 2.819997 | 1.719997 |
O=C1N(C=2C(=CC(=CC2)C)C)C(=O)NC(=O)C1C=NC3CCCC3
| 0.684179 | 5.341789 | 5.741789 | 3.941789 | 4.741789 |
O=C1N(C2CCCCC2)C(=O)C(C(=O)N1C3CCCCC3)=CN(C)C
| 0.581696 | 4.016958 | 2.816958 | 1.516958 | 3.116958 |
O(C=1C(=CC=CC1)C)CC(=O)NC2=C(C=CC=C2)CO
| 0.878105 | 7.181051 | 7.081051 | 6.381051 | 6.881051 |
O=C(NC(C1=CC(OC)=CC=C1)C)C2=CC=C(C3=C(C=NC=C3)C)C=C2
| 0.736847 | 7.968474 | 4.768474 | 6.868474 | 5.968474 |
O1C(C(=O)N(C=2C1=CC=C(C2)C(=O)NC=3C=C(OC)C=CC3)CC(=O)N4CCCCC4)(C)C
| 0.752222 | 8.02222 | 4.32222 | 7.02222 | 6.52222 |
O=C(C=1C=2C(N(C1)CC(=O)N3CCC(CC3)C(OCC)=O)=CC=CC2)C4CC4
| 0.568837 | 5.788366 | 4.288366 | 3.688366 | 4.188366 |
FC1=CC=C(C(=O)C=2OC=3C(C2NC(=O)C(C)C)=CC=CC3)C=C1
| 0.723422 | 7.334223 | 6.934223 | 6.434223 | 5.834223 |
S(CC1=CC=CC=C1)CCC2=CC=NC=C2
| 0.727097 | 4.370966 | 3.370966 | 3.770966 | 3.870966 |
C1=C(N=C(SCC2=CC=C(C=C2)OC)N=C1C)O
| 0.677968 | 4.679678 | 4.479678 | 4.279678 | 4.279678 |
S(=O)(=O)(N1CCC(CC1)C(=O)N[C@@H](CCSC)C(=O)NCC2OCCC2)C3=CC=C(C=C3)C
| 0.511889 | 4.118894 | 1.318894 | 3.918894 | 3.718894 |
S(C=1N(CC)C(=NN1)COC2=CC=CC=C2)CC(=O)NC=3C(OC)=CC=C(OC)C3
| 0.493522 | 4.435223 | 1.935223 | 3.135223 | 3.435223 |
S1C2=C(CCN(C2)C)C3=C1NC(NC3=O)C4=NC=CC=C4
| 0.845425 | 7.454253 | 6.354253 | 6.754253 | 6.054253 |
Cl/C(=C\CN1C2=C(N(C(=O)N(C2=O)C)C)N=C1NCCN(C)C)/C
| 0.819412 | 5.894117 | 5.294117 | 5.194117 | 5.094117 |
ClC=1N=C2N(C1C(=O)NCCOC(=O)C=3C=CC(OC)=CC3)C=CC=C2
| 0.5302 | 4.501996 | 3.601996 | 4.401996 | 4.201996 |
S(C=1N(C(=O)CC(=O)N1)C)CC(=O)NC=2C=CC=CC2
| 0.845916 | 6.559165 | 6.259165 | 6.059165 | 6.359165 |
O(C1=CC(C=2C=C3C(NN=C3C)=CC2)=CN=C1)CCN
| 0.760647 | 6.106471 | 5.206471 | 5.606471 | 5.206471 |
OC1=NC=2C(N1)=NC=C(C2)C3=CC=CC=C3
| 0.648958 | 5.389582 | 4.289582 | 4.389582 | 3.589582 |
S(=O)(=O)(N1C(CC=2C(C1)=CC=CC2)C(=O)N3CCN(CC3)C=4C(=C(C=CC4)C)C)CC
| 0.732088 | 7.620876 | 3.820876 | 4.220876 | 5.320876 |
S(=O)(=O)(NCC1CCC(CC1)C(=O)N2CC(CCC2)C(OCC)=O)C=3C=CC(NC(=O)C)=CC3
| 0.536892 | 5.468915 | 2.168915 | 4.368915 | 3.868915 |
S1C=2C(N=C1NC(=O)CCC(=O)C=3SC=CC3)=CC=C(S(=O)(=O)C)C2
| 0.647191 | 5.571915 | 3.471915 | 4.971915 | 4.171915 |
C1=CC(O)=C(NC(=O)C=2C=CC=CC2OCC)C=C1Cl
| 0.844595 | 6.945955 | 6.145955 | 6.745955 | 5.745955 |
S1C(C(=O)NC2=NN3C(CC(NC3=N2)C4=CC=C(OC)C=C4)C5=CC=CC=C5)=CC=C1
| 0.476748 | 5.167483 | 1.067483 | 3.767483 | 3.167483 |
O1C(CN(C1=O)CCCC)COC2=CC=CC=C2
| 0.777708 | 4.977077 | 5.177077 | 4.677077 | 4.977077 |
S(C=1C=C(O)N(C1O)C=2C=CC(=CC2)C(OC)=O)C=3NC(=NN3)C
| 0.62092 | 4.609197 | 3.609197 | 4.309197 | 3.809197 |
C1=CC=C2N=C(N(C2=C1)C)CN3CCN(CC3)C4=CC=C(C=C4)Cl
| 0.728444 | 6.584442 | 4.784442 | 6.284442 | 5.784442 |
S1C(=CC=2C(C1=O)=CC=CC2)C(=O)NCCO
| 0.851931 | 6.819306 | 6.019306 | 6.019306 | 5.219306 |
O=C(N(CC1=CC=CC=C1)CC)C2=C(C=CC=C2)C
| 0.814002 | 5.64002 | 6.24002 | 5.94002 | 4.54002 |
S1C(=C(C2=C1N=C(SCC(=O)NC=3SC=C(N3)C)N=C2O)C)C
| 0.542571 | 4.925708 | 2.625708 | 4.325708 | 3.425708 |
S1C=2C(N=C1NC(=O)C=3C=CC(N4N=C(C=C4C)C)=CC3)=CC=C(OC)C2
| 0.572816 | 6.228161 | 3.428161 | 5.628161 | 4.528161 |
O(C(=O)C(C1=NC=2C(N=C1N3CCN(CC3)CC4=CC=CC=C4)=CC=CC2)C#N)C(C)C
| 0.554655 | 3.846549 | 1.546549 | 2.446549 | 2.946549 |
OC(N1CC=2C(CC1)=CC=CC2)C3=CN(C(O)=C3)C4=CC=C(C=C4)C
| 0.770118 | 7.601178 | 6.301178 | 6.701178 | 6.601178 |
S(C1=CC(OC)=C(C(=O)NC2=C(C=CC=C2)C#N)C=C1)C
| 0.876944 | 6.569441 | 6.469441 | 6.669441 | 5.669441 |
O1CCN(CCCNC(=O)C2=CC(N3CCCC3=O)=C(C=C2)C)CC1
| 0.795324 | 7.653241 | 4.953241 | 6.253241 | 6.653241 |
S1(=O)(=O)C(CC(=O)N(C=2C1=CC=CC2)CC(=O)NCCOC)(C)C
| 0.787424 | 5.574241 | 5.374241 | 6.074241 | 4.174241 |
C=1(C=C2OCOC2=CC1)CNC(C3=CC(C(NCC4=CC=C5C(=C4)OCO5)=O)=CC=C3)=O
| 0.621939 | 7.319386 | 3.919386 | 7.319386 | 6.319386 |
S1C2=C(N=C1NC=3SC(=C(N3)C)C(=O)C)C(OC)=CC=C2
| 0.735938 | 5.359379 | 5.359379 | 5.059379 | 4.359379 |
O(C=1C(N2CCN(CC2)CCC(=O)NC=3C=CC(OCC)=CC3)=CC=CC1)C
| 0.758421 | 6.484212 | 4.384212 | 6.084212 | 5.784212 |
O=C1N2CCCC2=NC3=C1C=C(NC(=O)C=4C(=CC=CC4)C)C=C3
| 0.789717 | 8.597167 | 6.397167 | 7.397167 | 6.597167 |
OC=1N(C(O)=C2C1C3CC2C=C3)CC(=O)NCCC4=CC=CC=C4
| 0.739445 | 6.994452 | 5.294452 | 6.094452 | 5.494452 |
O(C1=CC=C(N2C(=O)C=3C(=NC=CC3)C2=O)C=C1)CC
| 0.8012 | 7.512001 | 6.312001 | 6.212001 | 6.112001 |
ClC1=C(N=C(N2N=C(C=C2C)C)C=C1)C(O)=O
| 0.888791 | 6.787905 | 6.687905 | 5.987905 | 6.287905 |
OC=1N(C2CCCC2)C=C(C1)C(O)NCCN3CCN(CC3)CC4=CC=CC=C4
| 0.596996 | 4.969959 | 4.169959 | 5.369959 | 5.569959 |
O(C=1C(OCC)=CC=CC1)CCCCCC=2C(=NNC2C)C
| 0.705556 | 4.755557 | 4.755557 | 4.455557 | 4.755557 |
BrC1=CC=C(OC2=NSN=C2N3CCOCC3)C=C1
| 0.858392 | 6.183916 | 6.483916 | 6.383916 | 5.483916 |
C1(=CC=C2C(=C1)C=NN2)C=3N=C(SC3)NC=4C=CC=CC4
| 0.587052 | 5.270519 | 4.870519 | 4.870519 | 5.070519 |
C=1C(C(=O)N2CCN(CC2)C)=CC=3NC(N(C(C3C1)=O)CC4=CC=C(C=C4)Cl)=S
| 0.650848 | 5.508482 | 3.508482 | 5.608482 | 5.208482 |
ClC=1C(C(NC=2N=C(N3CCOCC3)N=C(N4CCOCC4)N2)CC(OCC)=O)=CC=CC1
| 0.570678 | 4.406781 | 1.206781 | 3.406781 | 3.906781 |
FC(F)(F)C=1N2N=C(C=C2N=C(C1)C3=CC(OC)=CC=C3)C(=O)N4CCC5(OCCO5)CC4
| 0.59392 | 7.039201 | 3.339201 | 5.539201 | 5.739201 |
O1C(CNC(=O)COC(=O)C=2C=CC=CC2)=CC=C1
| 0.830511 | 6.705112 | 5.705112 | 5.505112 | 5.705112 |
S(=O)(=O)(NC)C=1C=C(C(OCC(=O)C2=C(N(C=3C=C4OCOC4=CC3)C(=C2)C)C)=O)C=CC1
| 0.417286 | 4.672863 | 1.872863 | 4.272863 | 3.172863 |
S(C1=NC(=N)C(C2(C1C#N)CCCC2)C#N)CC
| 0.786201 | 4.262007 | 4.562007 | 4.762007 | 3.262007 |
OC1=C(C(=O)C2=CC=C(O)C=C2)C=CC(O)=C1
| 0.689665 | 4.896655 | 4.896655 | 4.696655 | 4.296655 |
O=C(N1CCN(CC1)C2=NC=CC=C2)C=3C=4C(N=C(C3)C5=CC=C(OC)C=C5)=CC=CC4
| 0.489767 | 5.297665 | 2.097665 | 4.397665 | 5.097665 |
FC(F)(F)C1=C(C=CC=C1)/C=N/N2N=NN=C2N
| 0.817098 | 7.170979 | 6.570979 | 6.070979 | 5.970979 |
O1C=2C(OC1)=CC=C(C2)CN3CCN(CC(=O)N4CC=5C=6C(NC5CC4)=CC=C(C6)C)CC3
| 0.667919 | 7.079193 | 4.479193 | 6.079193 | 6.379193 |
O=C1N(C=2C(N=C1CC)=CC=CC2)CC
| 0.745956 | 4.959556 | 4.259556 | 4.359556 | 3.859556 |
O(C(=O)C(N(C=1N=C(N=C(N1)C)C)C#N)C)C
| 0.423338 | 0.433381 | 0.533381 | 0.733381 | 0.333381 |
S(C=1N(N=C(N1)C=2OC=CC2)C(=O)CC)CC3=CC=CC=C3
| 0.668923 | 5.489231 | 4.789231 | 4.689231 | 4.589231 |
C1=CC=C2OC(C(=CC2=C1)C(O)=O)=O
| 0.691495 | 4.914952 | 4.014952 | 3.914952 | 4.214952 |
O=C(N1CCN(CC1)C=2N=CC=CC2)C3=C4C(=NC(=C3)C5=CC=NC=C5)C=CC=C4
| 0.529846 | 5.598458 | 1.998458 | 4.698458 | 4.798458 |
BrC1=CC(NC(=O)COC(=O)C=2OC=CC2)=CC=C1
| 0.878298 | 7.08298 | 6.28298 | 6.18298 | 6.18298 |
BrC1=CC=C(C=2C3=C(SC2)C(=CN=C3N)C=CC(=O)NCCCN4C=NC=C4)C=C1
| 0.294848 | 2.448483 | 0.048483 | 2.148483 | 1.448483 |
FC=1C(N2CCN(CC2)CC(=O)NC3=C(OC)C=CC=C3)=CC=CC1
| 0.906385 | 8.363845 | 7.363845 | 7.463845 | 7.463845 |
ClC=1C=C(S(=O)(=O)N2CCOCC2)C=CC1OCC(=O)N3C(C(=O)NC4=C3C=CC=C4)(C)C
| 0.685772 | 7.457724 | 4.157724 | 5.157724 | 6.357724 |
OC=1C(=C(N(C1O)CCN(C)C)C=2C=C(OCC=C)C=CC2)C(=O)C=3OC(=CC3)C
| 0.411819 | 1.618188 | 1.918188 | 1.718188 | 0.718188 |
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