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
⌀ |
|---|---|---|---|---|---|
S1C2=C(CCCCC2)C(=C1NC(=O)CCC(=O)O)C(OCCC)=O
| 0.57887 | 3.588698 | 3.588698 | 3.588698 | 3.088698 |
O(C1=CC=C(C(=O)NC2=C(C=CC=C2)C(=O)N/N=C/C=3OC=CC3)C=C1)C
| 0.519017 | 5.090172 | 2.790172 | 4.790172 | 3.490172 |
N1(C2CCCCC2)CCN(CC1)C=3N4N=C(N=C4N=C(C3)C)C
| 0.850328 | 7.303278 | 5.403278 | 6.703278 | 6.103278 |
S(=O)(=O)(N1CCC(CC1)C(=O)NCC2=CC(OC)=CC=C2)C3=CC=4C(C(=O)N(C4C=C3)C)(C)C
| 0.678773 | 7.287727 | 4.387727 | 6.487727 | 7.087727 |
ClC1=C(COC(=O)CNC(=O)C=2C=CC(C3=CC=CC=C3)=CC2)C(Cl)=CC=C1
| 0.569079 | 6.290785 | 3.590785 | 4.990785 | 4.790785 |
S1C(N2CCCCC2)=NC(=O)C1CC(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4
| 0.744954 | 8.049542 | 5.349542 | 8.649542 | 6.849542 |
FC=1C(CC=2N=C(ON2)CN(CC3(N4CCOCC4)CCCCC3)C)=CC=CC1
| 0.708599 | 6.685991 | 5.885991 | 5.385991 | 4.285991 |
ClC1=CC=2N(C(=O)C(OC2C=C1)CC)CC(=O)O
| 0.910426 | 6.304261 | 6.104261 | 6.104261 | 5.304261 |
O([C@@H]1C[C@@H]2[C@H]3N(CC[C@H]3C1)C(=O)CCC2(C)C)C(=O)NC=4C=CC=CC4
| 0.869534 | 8.695341 | 7.995341 | 7.795341 | 6.895341 |
O1C(C=2C=3CCCCCC3N=C(N)C2C#N)=CC=C1
| 0.792282 | 6.122821 | 4.922821 | 6.022821 | 4.422821 |
S1C(=C(C(=C1NC(=O)CSC2=NN3C(=CC(=NC3=N2)C)C)C(OC)=O)C)C
| 0.514591 | 4.345912 | 2.245912 | 4.445912 | 3.245912 |
ClC1=CC(S(=O)(=O)N2CCCC2)=C(OCC)C=C1
| 0.855556 | 5.055556 | 5.355556 | 5.355556 | 5.555556 |
ClC=1C=C(NC(=O)CN(C2C=S(O)(O)=CC2)C)C(=CC1)C#N
| 0.729485 | 5.794852 | 4.894852 | 4.294852 | 4.194852 |
O=C1N(C(=O)[C@H]2[C@@H]1[C@H]3N(N=CC=C3)[C@H]2C(=O)C=4C=CC(OC(=O)C)=CC4)C=5C(OC)=CC=CC5
| 0.292156 | 1.721558 | -0.778442 | 0.621558 | 1.821558 |
OC(CN1C2=C(C(=C1C)C)C=C(C=C2)C)CN3N=C(C=C3C)C
| 0.801822 | 7.118219 | 6.918219 | 6.518219 | 5.418219 |
S(CC=1N=C2N(C(=CC=C2)C)C1)C=3N(C4=CC=CC=C4)C=NN3
| 0.53968 | 4.7968 | 5.0968 | 4.7968 | 4.2968 |
S(C=1N(CC(=O)N2CCCCC2)C=3C(N1)=CC=CC3)CCOC4=CC=C(CC)C=C4
| 0.386324 | 3.76324 | 1.26324 | 2.66324 | 1.66324 |
S1C(C(=O)N2CCN(CC2)C=3C(OC)=CC=CC3)=CC4=C1N(N=C4C)C5=CC=CC=C5
| 0.480659 | 5.40659 | 1.10659 | 3.20659 | 3.70659 |
O(C(=O)C1=C(N(C(=C1)C)C2=CC=CC=C2)C)CC(=O)N(C3C(N(CC4=CC=CC=C4)C(=O)NC3=O)=N)C
| 0.481912 | 5.019116 | 1.519116 | 4.819116 | 3.319116 |
O=C1N(C(N(C2=C1C=CC=C2)C)C3=CC=C(N(C)C)C=C3)C
| 0.851992 | 8.019916 | 7.319916 | 7.419916 | 6.219916 |
OC=1N(C(CC(C)C)C(=O)NC=2C(=CC=C(C2)C)C)C=C3C1C=CC=C3
| 0.665176 | 6.051763 | 5.551763 | 5.451763 | 4.651763 |
S(=O)(=O)(N1CCOCC1)C=2C=C(S(=O)(=O)NCCC3=CC=CC=C3)C=CC2
| 0.741126 | 7.111265 | 5.811265 | 7.011265 | 5.811265 |
FC(F)(F)C1=C(C(=O)N=C2N(C(=O)N(C(=O)C2)C)C)C=CC=C1
| 0.793485 | 7.334848 | 7.234848 | 6.234848 | 5.334848 |
BrC1=CC=2C3N(CCC2C=C1)C(=O)CN(C(=O)C3)CCCN(C)C
| 0.785545 | 5.655451 | 5.955451 | 6.455451 | 4.455451 |
S(C=1N2C(=NC=3C2=CC=CC3)C4=C(N1)C=CC=C4)CC(=O)NC5=CC=C(OC)C=C5
| 0.331249 | 4.212491 | 0.612491 | 4.112491 | 2.712491 |
FC(F)(F)C=1C=C(CN2CC(CCC2)CNC(=O)CC3=CC=C(OC)C=C3)C=CC1
| 0.726906 | 8.169063 | 4.769063 | 6.869063 | 6.369063 |
O=C(NCC1=NC=CC=C1)C(NC(=O)C2=CC=C(C(C)(C)C)C=C2)C(C)C
| 0.821393 | 7.913928 | 4.213928 | 7.713928 | 7.413928 |
S1C(NC(=O)C=2N=C3N(C2)C=CC(=C3)C)=NN=C1C
| 0.775341 | 6.553415 | 6.253415 | 5.853415 | 6.653415 |
S1C=2C(N(CCC(=O)NC=3SCCN3)C1=O)=CC=CC2
| 0.938006 | 8.080057 | 7.380057 | 6.880057 | 6.780057 |
O=C1N(C(=O)N(C(=O)C1C=NC=2C=CC(=CC2)C)C)C
| 0.6032 | 4.832002 | 4.132002 | 3.932002 | 3.132002 |
BrC1=CC=C(S(=O)(=O)N(CC2=CC=CC=C2)CC(=O)NC3=C(CC)C=CC=C3)C=C1
| 0.494651 | 4.046512 | 2.646512 | 4.246512 | 2.446512 |
S(=O)(=O)(NCC(=O)NCC(=O)NCC1=CC=C(OC)C=C1)C2=CC(=C(C=C2)C)C
| 0.561681 | 5.316809 | 2.716809 | 5.116809 | 3.916809 |
S(=O)(=O)(N1CCCCC1)C=2OC(=CC2)C(OC)=O
| 0.774317 | 4.843168 | 4.643168 | 4.843168 | 5.043168 |
S(=O)(=O)(N1CCN(CC1)CC(=O)NC2CCCCC2)C
| 0.794324 | 5.743235 | 5.343235 | 5.443235 | 5.343235 |
BrC1=CC=C(N2C(=O)CC(N3CCOCC3)=NC2=O)C=C1
| 0.77611 | 6.061098 | 5.061098 | 5.561098 | 4.661098 |
S(C=1N(C=2C(N1)=CC=CC2)CC(=O)O)CCOC=3C(F)=CC=CC3
| 0.524429 | 3.744294 | 3.644294 | 3.544294 | 3.344294 |
BrC=1C=C(C(=O)N/N=C(/C2C3CC(C2)CC3)\C)C=CC1
| 0.658525 | 5.48525 | 5.08525 | 5.08525 | 4.08525 |
O(C=1C(CNC(=O)COC(=O)CNC(=O)C=2C=CC(C3=CC=CC=C3)=CC2)=CC=CC1)C
| 0.50731 | 4.773104 | 1.173104 | 4.773104 | 4.273104 |
OCCC1N(CCN(C1)CC=2N(C=CC2)C=3N=CC=CN3)CCC4=CC=CC=C4
| 0.638959 | 5.789585 | 4.389585 | 4.689585 | 4.889585 |
BrC=1C=C(C2=NOC(=C2)C(O)O)C=CC1
| 0.81981 | 6.098102 | 5.598102 | 4.998102 | 5.698102 |
ClC1=CC=C(OCCN(C(=O)C2=CC(S(=O)(=O)N3CCCC3)=C(OC)C=C2)C)C=C1
| 0.613929 | 5.739291 | 2.939291 | 4.339291 | 4.039291 |
ClC1=CC=C(C(N2CCCCC2)CNC(=O)COC3=CC=C(OC)C=C3)C=C1
| 0.722664 | 6.426645 | 4.326645 | 5.626645 | 5.226645 |
S(=O)(=O)(N1CCN(CC1)C(=O)C=2C(=NN(C2)C3=CC=CC=C3)C4=CC=CN=C4)C=5C(F)=CC=CC5
| 0.427839 | 3.978385 | 1.278385 | 4.078385 | 3.578385 |
O1C(CC(C1=O)C(=O)NC=2C=CC=CC2)C(C)C
| 0.657824 | 4.678244 | 4.778244 | 4.078244 | 4.378244 |
O=C(NC(C)C1=C(OC)C=CC(OC)=C1)C23CC4CC(C2)CC(C3)C4
| 0.875533 | 7.755328 | 6.255328 | 6.255328 | 7.255328 |
O1N(C(C=2C1=C(O)N(C2O)CC3=CC=CC=C3)C4=C(OC)C(OC)=C(OC)C=C4)C5=CC=CC=C5
| 0.394999 | 3.849993 | -0.550007 | 0.849993 | 1.949993 |
S(=O)(=O)(N(CC(=O)NCC1=CC(OC)=C(OC)C=C1)C)C2=CC=3OCCOC3C=C2
| 0.667356 | 5.473559 | 3.873559 | 5.173559 | 5.173559 |
FC1=CC(C(=O)N2CCC(CCC2)C(=O)NCC)=CC(F)=C1
| 0.931425 | 7.914251 | 8.214251 | 7.314251 | 6.614251 |
O(C1=NC=NC=2N(CCCN(CCC3=NC=CC=C3)C)C=NC21)C
| 0.628545 | 3.885445 | 3.885445 | 3.985445 | 3.985445 |
S1N=C(N=C1NC(=O)C2=CC(OC)=CC(OC)=C2)C=3N=NN(C3C)C4=CC=C(C=C4)C
| 0.49166 | 5.316602 | 2.316602 | 3.716602 | 3.316602 |
FC=1C=C(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)NC3=NOC(=C3)C)C=CC1
| 0.688516 | 6.885161 | 3.985161 | 6.385161 | 5.985161 |
S(C1=C(OC)C=C([C@H]2N[C@@](C=3C2=C(O)N(C3O)C)(C)C(OC)=O)C=C1)CCC
| 0.501501 | 2.415009 | 0.915009 | 1.915009 | 2.015009 |
N12C(NC=3C=CC(=CC3)C)=C(N=C1C=CC(=C2)C)C=4C=CN=CC4
| 0.592777 | 6.927765 | 5.427765 | 4.727765 | 4.127765 |
N1CCN=C1N(/N=C/C=2C=CC(C(C)(C)C)=CC2)C
| 0.652383 | 4.623835 | 4.023835 | 4.323835 | 3.623835 |
ClC1=CC=C(CNC(=O)/C=C/C=2C(N(=O)=O)=CC=CC2)C=C1
| 0.520368 | 4.70368 | 3.40368 | 3.70368 | 3.40368 |
N1(S(CC2=CC=CC=C2)(=O)=O)C=3C(=CC=C(C3O)O)C=4C1=CC(=C(O)C4)O
| 0.402539 | 4.025389 | 0.725389 | 2.325389 | 1.425389 |
S(CC(=O)NC1CCCC1)C=2N(N=NN2)C=3C=4CCCCC4C=CC3
| 0.83312 | 7.6312 | 7.6312 | 6.8312 | 6.1312 |
O=C(NC=1C=CC(OC)=CC1)CN2CCN(CC2)C3=C(C=C(C=C3)C)C
| 0.897249 | 8.072487 | 5.872487 | 7.472487 | 7.772487 |
OC=1C(=C(N(C1O)C2=NOC(=C2)C)C3=CC(OCC=C)=CC=C3)C(=O)C=4OC=5C(C4)=CC=CC5
| 0.249328 | 0.993285 | -0.506715 | 0.493285 | 1.493285 |
S1C(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)C2=CC(=CC(=C2)C)C)=NC=C1
| 0.723391 | 6.533915 | 4.833915 | 5.733915 | 5.633915 |
S(=O)(=O)(N1CCCCC1)C2=CC(NC(=S)NC(=O)C=3OC=CC3)=C(C=C2)C
| 0.757521 | 7.675208 | 4.975208 | 6.975208 | 5.975208 |
O(C(C)(C)C)C(=O)NCC1=CC=C(NC(=O)C=2N=CNC2C(=O)NCCCNC(=O)C=3N=CNC3C(=O)NC4=CC=C(CNC(OC(C)(C)C)=O)C=C4)C=C1
| 0.084977 | 1.749774 | -3.350226 | 1.249774 | -0.250226 |
O(C=1C=CC(CC(=NC(=O)C=2OC=CC2)C(=O)NCC3=CC=CC=C3)=CC1)C(=O)C
| 0.369965 | 2.899646 | 1.699646 | 3.199646 | 2.799646 |
ClC=1C(C(N(C2=CC=CC=C2)C(=O)CCC(=O)NC3=NOC(=C3)C)C(=O)NC(C)(C)C)=CC=CC1
| 0.454047 | 4.240475 | 0.940475 | 2.140475 | 2.740475 |
FC(F)(F)C1=NN(CC(=O)N=NC=2C3=C(N(CCC(C)C)C2O)C=CC=C3)C=C1
| 0.588837 | 5.688372 | 3.688372 | 5.188372 | 4.688372 |
ClC1=CC=C(N2N=CC3=C2N=CN(C(C)C(OCC)=O)C3=O)C=C1
| 0.677475 | 4.974748 | 4.474748 | 4.574748 | 4.274748 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCCC2=CC=CC=C2)C=3C4=NSN=C4C=CC3
| 0.648515 | 7.085151 | 4.085151 | 6.285151 | 5.485151 |
N1C=2C(C=3C1=CC=CC3)=CC=NC2/C=C\C4=CC=C(C=C4)C
| 0.53854 | 5.285403 | 4.185403 | 4.885403 | 3.485403 |
ClC1=C(OCC(=O)N2CCN(CC2)C=3C(=C(C=CC3)C)C)C=C4OC(=O)C=C(C4=C1)C
| 0.571403 | 7.31403 | 2.91403 | 5.41403 | 4.81403 |
S=C(N(CC=1C(F)=CC=CC1)CC2=CC=CC=C2)NCC(=O)NCC3=CC=CC=C3
| 0.539514 | 5.195143 | 4.095143 | 4.095143 | 2.995143 |
C1=CC=CC(=C1)C=2OC=3C(C(C2)=O)=C(C=C(C3)OCC(NC4=CC=CC=N4)=O)O
| 0.541871 | 6.218709 | 3.118709 | 5.718709 | 5.318709 |
S=C(N1CCN(CC1)C=2C(OCC)=CC=CC2)NCC=3OC=CC3
| 0.840621 | 6.406205 | 5.506205 | 5.806205 | 5.706205 |
FC1=CC=C(NC(=O)NC2=C3C(N=NC(=C3)C)=CC=C2)C=C1
| 0.75703 | 7.570302 | 5.870302 | 5.970302 | 6.670302 |
FC1=CC=C(CON=CNC(=O)C2=C(OC3=CC=C(F)C=C3)N=CC=C2OC)C=C1
| 0.34231 | 3.323097 | 3.423097 | 1.923097 | 2.923097 |
O=C(CN1C=2C(N=C1NCCO)=CC=CC2)C=3C=CC(=CC3)C
| 0.686968 | 5.169678 | 5.669678 | 5.669678 | 4.869678 |
S(=O)(=O)(N(C1=CC=C(OC)C=C1)CC(OC)=O)C2=CC(OC)=C(OC)C=C2
| 0.632094 | 3.520943 | 3.720943 | 4.220943 | 3.420943 |
S(C=1N(C(=NN1)C2=C(OC=C2)C)C3=CC=C(OC)C=C3)CC(OC)=O
| 0.494052 | 2.440516 | 2.640516 | 1.640516 | 2.040516 |
O(C(=O)C1=C(N(CCCC(=O)NC=2C=CC(C(C)C)=CC2)C(=C1)C3=CC=CC=C3)C)CC
| 0.410629 | 3.80629 | 0.20629 | 3.80629 | 2.50629 |
O=C(CC1=CC=CC=C1)C=2C=C(NC2)C(O)=O
| 0.78887 | 6.088703 | 5.588703 | 5.288703 | 5.088703 |
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(NC(=O)CN4N=NN=C4)=CC3)C)=CC1
| 0.354728 | 4.747282 | 0.347282 | 1.847282 | 2.447282 |
P(OCC)(OCC)(=O)C=1N=C(OC1NCC2=CC=CC=C2)C=3C=CC(=CC3)C
| 0.500701 | 3.707013 | 2.607013 | 3.507013 | 2.807013 |
O(CC(=O)NCCC=1NC=NC1)C2=CC=CC=C2
| 0.801823 | 5.818233 | 5.218233 | 4.718233 | 5.018233 |
O(C1=CC(C(=O)NCC(=O)N2N=C(C=C2C)C)=CC(OC)=C1OC)C
| 0.853237 | 6.832372 | 4.032372 | 6.132372 | 6.132372 |
S(=O)(=O)(N1CCC=2C(C1)=CC=CC2)C=3C=C(C=CC3F)C(=O)NC4=CC=C(C(C)C)C=C4
| 0.595789 | 8.857889 | 3.557889 | 6.757889 | 6.057889 |
FC=1C(C(O/N=C\2/C(CCCC2)C3=C(N(=O)=O)C=C(N(=O)=O)C=C3)=O)=C(F)C=CC1
| 0.394478 | 3.144781 | 1.644781 | 0.844781 | 1.444781 |
O(CC(=O)C=1NC=CC1)C(=O)C=2C=CC=CC2
| 0.644422 | 4.344216 | 3.044216 | 3.244216 | 3.544216 |
S(C=1N(C2=CC=C(OCC)C=C2)C(=O)/C(/N1)=C/C3=CC=CC=C3)C
| 0.785021 | 6.25021 | 4.35021 | 5.65021 | 5.45021 |
OC(CN1CCN(CC1)C(=O)C)COC2=CC=C(OCC3=CC=CC=C3)C=C2
| 0.755851 | 6.958507 | 4.458507 | 6.458507 | 6.158507 |
FC(F)OC1=C(OC)C=C(C=C1)/C=C/C(OCC(=O)NC=2OC(=C3C2C(=O)NN=C3C)C)=O
| 0.38493 | 3.949302 | 0.349302 | 3.749302 | 2.949302 |
OC(=O)C1C(CC(=C(C1)C)C)C(=O)NC2=C(OC)C=CC(OC)=C2
| 0.808942 | 7.489421 | 5.789421 | 6.089421 | 4.889421 |
S(=O)(=O)(N1CCCCC1)C=2C=CC(NC(=S)NN=CC3=CC(OC)=C(OC)C(OC)=C3)=CC2
| 0.329154 | 2.491543 | -0.408457 | 2.491543 | 1.691543 |
S1C(NC(=O)/C(=C/C2=CC(OC)=C(OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F)C=C2)/C#N)=NN=C1C(F)(F)F
| 0.184715 | 2.847152 | -1.252848 | 0.947152 | 1.147152 |
BrC=1C=C(C(OCC(=O)NC2CCCCCCC2)=O)C=CC1
| 0.822102 | 6.921022 | 7.121022 | 6.621022 | 5.721022 |
S(=O)(=O)(NC1=CC(C2=NN=C(N3CCCC3)C=C2)=CC=C1)C=4C(=CC(OC)=C(C4)C)C
| 0.62182 | 6.618198 | 3.418198 | 6.418198 | 6.118198 |
S=C(NC1=CC=C(CN2CCOCC2)C=C1)NC(=O)C3=CC=4OCCOC4C=C3
| 0.746128 | 7.561281 | 4.361281 | 6.961281 | 6.361281 |
O=C(N1CCN(CC1)C=2C(OC)=CC=CC2)N=C3C4=C(C(=O)N(CC(C)C)C3)C=CC=C4
| 0.738419 | 7.684194 | 3.684194 | 5.284194 | 6.384194 |
S(=O)(=O)(N1CC2=C(OC=3C1=CC=CC3)C=CC(N(=O)=O)=C2)C4=C(C=CC=C4)C(OC)=O
| 0.343285 | 3.23285 | 0.33285 | 0.03285 | 1.13285 |
S(=O)(=O)(NC=1SC=CN1)C=2C=CC(NC(=O)/C=C/C(OCC)=O)=CC2
| 0.559965 | 4.199651 | 1.599651 | 3.999651 | 3.899651 |
ClC1=CC=C(OC2(CCN(C2)CC=3N(C=CC3)C=4SC=CN4)C)C=C1
| 0.652739 | 4.627387 | 2.527387 | 4.327387 | 3.927387 |
ClC1=C(CNCCOC)C=CC(Cl)=C1
| 0.79066 | 3.906599 | 4.006599 | 3.606599 | 3.706599 |
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