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
⌀ |
|---|---|---|---|---|---|
C12=CC=C(C=C1/C(/C(N2)=O)=C\C3=CC=CN3)C4=CC=CN=C4
| 0.707862 | 7.478625 | 5.978625 | 4.878625 | 5.278625 |
S(C=1N(CC2OCCC2)C(=NN1)C=3OC=CC3)CC(=O)C=4C=CC(OC)=CC4
| 0.421984 | 3.019837 | 2.019837 | 2.219837 | 1.319837 |
S(C1=CC=C(C=C1)C)C(=O)COC=2C(OC)=CC=CC2
| 0.785878 | 5.658781 | 4.558781 | 5.158781 | 5.458781 |
C1CCOC=2N=C(NC(NC=3C=C(C(=CC3OCC1)OCCO)Cl)=O)C=NC2C#N
| 0.670917 | 4.509168 | 2.309168 | 2.709168 | 4.709168 |
S(C=1N(C2=CC(OC)=CC=C2)C=CN1)CC(=O)NC=3C=CC=CC3
| 0.697142 | 5.671418 | 5.671418 | 5.171418 | 5.271418 |
S(=O)(=O)(N(C=1C(OC)=CC=CC1)CC(=O)NC2CCCCC2)C
| 0.858181 | 6.281811 | 6.681811 | 6.481811 | 5.781811 |
S1C2=C(C(C=3C=CC(NC(=O)NC4=CC=C(C=C4)C)=CC3)=C1)C(=NC=C2C5=CN(N=C5)C(C(=O)NC)C)N
| 0.227216 | 4.07216 | 0.87216 | 0.47216 | 0.47216 |
O(C1=C(OC)C=CC(=C1)C(OC2=CC=CN=C2)=O)C
| 0.788516 | 5.385161 | 5.085161 | 5.785161 | 4.885161 |
BrC1=CC=C(N2C(O)=C(N(O)C(=O)CCCCCC)C=C2O)C=C1
| 0.368573 | 1.785727 | 0.185727 | 1.685727 | 0.685727 |
S(=O)(=O)(N1CCOCC1)C=2C(N3N=NN=C3)=CC=C(C2)C
| 0.791997 | 5.119975 | 5.019975 | 5.519975 | 4.819975 |
O1C2=C(OC1)C=CC(NC(=O)C3CCN(C4=NC(=CC(=N4)C)C)CC3)=C2
| 0.913189 | 9.531885 | 7.031885 | 8.831885 | 8.431885 |
S1C(C(N2CCN(CC2)CC)C(NC(=O)C3=CC=CN=C3)C)=CC=C1
| 0.862402 | 6.224023 | 5.824023 | 6.224023 | 6.524023 |
S(=O)(=O)(NC(CCC(=O)O)C(=O)O)C1=CC=C(C=C1)C2=CC=CC=C2
| 0.659084 | 5.490841 | 4.890841 | 5.390841 | 4.790841 |
S=C1N(C(=C(C(N2CCN(CC2)C3=CC=C(OC)C=C3)=N1)C(=O)C)C)C4=CC=CC=C4
| 0.436903 | 2.169025 | 0.769025 | 1.169025 | 2.169025 |
S(C=1C=C(O)N(C1O)CC2=CC=CC=C2)C3=NC=CC=C3C(=O)O
| 0.658936 | 4.889361 | 5.589361 | 5.089361 | 3.889361 |
FC=1C(C(=O)C=2C(N)=CC=C(C2)C3=CC(OCC(N)CC=4C=5C(NC4)=CC=CC5)=CN=C3)=CC=CC1
| 0.210811 | 3.20811 | 0.00811 | 2.90811 | 2.20811 |
S(C1=NC=2C(C=C1CC)=CC=C(OC)C2)CC(=O)NC3=NOC(=C3)C
| 0.67566 | 6.656596 | 4.356596 | 6.456596 | 5.456596 |
N(C1=NC(N2C=NC=C2)=NC(=N1)NC(C)C)(C3=CC=CC=C3)C4=CC=CC=C4
| 0.543299 | 4.732989 | 1.232989 | 1.732989 | 3.632989 |
ClC1=CC=C(NC(=O)C(CCC)C)N=C1
| 0.85735 | 5.573504 | 5.173504 | 5.173504 | 4.773504 |
O(C1=CC=C(C(C)(C)C)C=C1)CC(=O)NCC=2OC=CC2
| 0.917882 | 7.878825 | 6.578825 | 7.178825 | 6.978825 |
O=C(N1N=C(N=C1N)C=2C=CC=CC2)CC3=CC=CC=C3
| 0.798055 | 7.680547 | 6.980547 | 6.980547 | 6.580547 |
S1C(=NC(=C1)C2=CC=CC=C2)C(C(=O)CN3CC(CCC3)C(OCC)=O)C#N
| 0.667034 | 5.770341 | 3.470341 | 4.870341 | 4.370341 |
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)C)C(C)C
| 0.742898 | 4.828984 | 4.528984 | 4.328984 | 3.628984 |
S1C=C(N=C1NC2=C(OC)C=CC=C2)C3(OC(=O)CC3)C
| 0.876688 | 6.566885 | 6.866885 | 6.666885 | 6.266885 |
S(C=1N(C(=NN1)CCC2=CC=CC=C2)C3=CC=CC=C3)CC=4ON=C(N4)C5=CC(OC)=C(OC)C=C5
| 0.235718 | 3.057177 | -0.542823 | 1.757177 | 1.957177 |
S(C=1OC=2C(N1)=CC=CC2)CC(=O)NCC=3OC=CC3
| 0.731099 | 5.310988 | 5.210988 | 4.710988 | 5.510988 |
ClC=1C=C(C=2OC(=C(N2)CN3CCC(CC3)C(=O)NCCN(C4=CC=CC=C4)CC)C)C=CC1
| 0.458133 | 4.88133 | 2.48133 | 4.08133 | 3.88133 |
S(C=1OC(=NN1)C2=CC=3OCOC3C=C2)CC=4OC(=NN4)C=5C=CC(F)=CC5
| 0.462975 | 5.229753 | 2.929753 | 5.029753 | 4.229753 |
S1C2=NC3=C(C(=C2C(N)=C1C(=O)NC4=NOC(=C4)C)C5=CC=C(OC)C=C5)CCC3
| 0.500398 | 4.903982 | 2.003982 | 4.103982 | 3.503982 |
S1C=2CCCCCC2C=C1C(=O)NC=3SC(=C(N3)C)C(=O)N(C)C
| 0.845236 | 7.052356 | 4.652356 | 6.452356 | 5.752356 |
O=C1NC(=O)N(C=2N=C(N3CCCCCC3)N(C21)C/C=C/C)C
| 0.86785 | 6.678504 | 7.378504 | 6.578504 | 6.878504 |
S(C=1OC(=NN1)C2=C(OCC)C=CC=C2)CC(=O)NC=3C=CC=CC3
| 0.648476 | 6.284761 | 4.384761 | 5.584761 | 5.684761 |
S1C=C(NC2=CC(C(C)C)=C(O)C=C2C)N=C1O
| 0.738985 | 5.189851 | 4.589851 | 4.689851 | 4.789851 |
C1=C(C(C(N2N=C(N=C2N)C3=CC=CO3)=O)=CC=C1)OC
| 0.787626 | 6.476256 | 6.276256 | 5.676256 | 5.076256 |
S1C=2N(N=C1C3=NC=CN=C3)C(=NN2)C4=C(OC)C=CC=C4
| 0.577659 | 4.476593 | 3.576593 | 3.776593 | 3.476593 |
OC=1C(C2NC=3C4=C(N2)C=CC=C4C=CC3)=CC=CC1
| 0.618802 | 5.988017 | 5.888017 | 4.788017 | 4.088017 |
ClC1=CC(C2NC3(N=C(C2)C4=CC=5OCOC5C=C4)CCN(CC3)C(C)C)=C(O)C=C1
| 0.733727 | 5.137272 | 4.337272 | 4.437272 | 6.237272 |
O1C2=C(N3CCN(CC3)CCO)N=C(N=C2C=4C1=CC=CC4)C5=CC=CC=C5
| 0.591947 | 6.019468 | 2.019468 | 4.219468 | 4.419468 |
N(C=1C=CC=CC1)/C(=N/C2=CC=CC=C2)/N
| 0.592435 | 4.524354 | 3.824354 | 3.424354 | 3.424354 |
O1C2=C(OCC1)C=CC(NC(=O)CN3CCC(N4N=NC=5C4=CC=C(C5)C)CC3)=C2
| 0.71631 | 7.763104 | 5.763104 | 7.163104 | 7.363104 |
O1C=2C(OC1)=CC=C(C2)CNC(=O)C3CCN(C=4N5N=CN=C5N=C(C4CC)C)CC3
| 0.673979 | 7.839787 | 4.039787 | 5.939787 | 5.539787 |
O1C(C2=NN3C=4C(N=C3N=C2C=5OC=CC5)=CC=CC4)=CC=C1
| 0.495862 | 3.358623 | 4.058623 | 3.458623 | 2.658623 |
Cl/C(=C\CN1C2=C(N(C(=O)NC2=O)C)N=C1SCC=C)/C
| 0.671953 | 4.419526 | 4.119526 | 3.519526 | 3.119526 |
S=1(O)(O)=CC2=C(N(N=C2C1)C3=CC=C(OC)C=C3)NC(=O)C(CC)CC
| 0.671209 | 5.012086 | 2.712086 | 4.012086 | 3.012086 |
O=C(NC1=NC=C(C=C1)C)CCC2=C(N3N=CN=C3N=C2C)C
| 0.796545 | 6.965454 | 5.965454 | 6.865454 | 6.065454 |
S(CC(=O)N1CCN(CC1)C(OCC)=O)C=2SN=C(N2)C3=CC(=CC=C3)C
| 0.710944 | 6.209444 | 3.309444 | 6.109444 | 5.109444 |
S1C2=C(CCC2)C3=C1N=CN(C3=O)CC(OCC)=O
| 0.798451 | 6.184507 | 5.584507 | 5.084507 | 4.884507 |
O1C=2C(C=C(C1=O)C(=O)N(C3=CC=CC=C3)CC)=CC=CC2OC
| 0.689873 | 5.298727 | 5.398727 | 5.798727 | 4.598727 |
S(=O)(=O)(N1CCCC1)NC=2C=CC(=CC2)CC3=CC=NC=C3
| 0.921016 | 8.010157 | 7.310157 | 7.310157 | 7.210157 |
F[C@@]12[C@H]([C@H]3[C@@]([C@](OC(=O)CCC)(CC3)C(=O)COC(=O)C)(C[C@@H]1O)C)CC(F)=C4[C@]2(C)C=CC(=O)C4
| 0.543013 | 3.83013 | 1.63013 | 2.63013 | 2.33013 |
O1C2=C(CN3CCN(CC3)CCO)C(O)=CC=C2C(=O)C(OC=4C(OC)=CC=CC4)=C1C
| 0.579148 | 4.791484 | 2.091484 | 2.491484 | 3.691484 |
ClC1=C2N(N=C1C(=O)NCCN3CCOCC3)C(CC(N2)C4=CC=CC=C4)C(F)(F)F
| 0.720865 | 7.40865 | 4.30865 | 5.90865 | 5.70865 |
O1C=2C=C(C(=O)NC=3C4=C(NC3C(OC)=O)C=C(OC)C=C4)C=CC2OC1
| 0.687199 | 7.271987 | 4.071987 | 6.071987 | 5.371987 |
S(=O)(=O)(NC(C(=O)N1CCN(C=2C(OC)=CC=CC2)CC1)C3=CC=CC=C3)C=4SC=CC4
| 0.572876 | 4.928757 | 1.628757 | 3.628757 | 3.128757 |
FC=1C=CC(C(=O)N2C3C(NC(=O)C2CC(=O)NC=4C=C(C(=CC4)C)C)CCCC3)=CC1
| 0.765271 | 7.65271 | 4.95271 | 6.45271 | 7.05271 |
O(C=1C=C(CN2N=NN=C2)C=CC1O)C
| 0.788151 | 5.28151 | 4.08151 | 4.48151 | 4.28151 |
S(C=1OC(=NN1)C2=CC(=C(C=C2)C)C)CC(=O)N3CCN(CC3)C(OCC)=O
| 0.708049 | 6.78049 | 4.38049 | 6.38049 | 5.78049 |
S1C2=C(CCC2)C(=C1NC(=O)C=3OC=4C(C3)=CC=CC4)C(=O)N
| 0.773856 | 7.838562 | 6.138562 | 7.138562 | 6.238562 |
S1C(NC2=C(C=CC=C2)C)=NN=C1SCC(=O)NCC=3OC=CC3
| 0.626896 | 5.368965 | 3.768965 | 4.968965 | 5.668965 |
S(=O)(=O)(N(CC1=CC=2C(N=C1O)=CC(=CC2)C)CC=3OC=CC3)C4=C(C=CC5=NSN=C45)C
| 0.379721 | 3.897212 | 0.397212 | 2.397212 | 2.197212 |
OC1(C=2C(N(C1=O)C)=CC=CC2)CC(=O)C3=CC(N4C=CC=C4)=CC=C3
| 0.739034 | 7.590337 | 5.790337 | 5.590337 | 6.690337 |
S(=O)(=O)(N1C=2C(CC1)=CC=CC2)C=3C=C4N(C(=O)N(C4=CC3)CC)CC
| 0.708079 | 6.680786 | 5.280786 | 4.980786 | 4.780786 |
FC1=C(C=2N=C(ON2)CCC(=O)NCCN3CCOCC3)C=CC=C1
| 0.811302 | 7.41302 | 6.41302 | 6.71302 | 7.31302 |
S(C1=NC=2C(C=C1C#N)=CC(OC)=CC2)CC(=O)N(C3CCCCC3)C
| 0.745454 | 6.354542 | 4.954542 | 5.954542 | 5.354542 |
O(C1=CC=C(CN2CCN(CC2)CCO)C=C1)CCCCCC
| 0.672588 | 4.225884 | 3.325884 | 3.925884 | 3.325884 |
S1CCN=C1SCC(=O)NC=2SC=C(N2)C3=CC=CC=C3
| 0.92764 | 7.776404 | 6.676404 | 7.376404 | 6.876404 |
FC(F)(F)C1=CC(NC(=O)NC2=CC=C(C=3C=C4NN=C(N)C4=CC3)C=C2)=CC=C1
| 0.359698 | 5.496977 | 1.696977 | 4.396977 | 3.096977 |
S(=O)(=O)(NC(C(=O)N1CCN(CC1)C2=CC=CC=C2)C3=CC=CC=C3)C=4SC=CC4
| 0.638201 | 5.982014 | 2.482014 | 4.082014 | 4.482014 |
O1C(CNC=2N3C(=NC=4C3=CC=CC4)C(=C5C2CCC5)C#N)=CC=C1
| 0.615879 | 5.958791 | 3.158791 | 4.258791 | 4.558791 |
O1C=2C=C(CNC=3OC(=NC3C#N)COC4=CC=C(C=C4)C)C=CC2OC1
| 0.71271 | 6.627104 | 5.127104 | 6.227104 | 5.827104 |
S(=O)(=O)(N1CC(C=2ON=C(N2)C3=CN=CC=C3)CCC1)C4=CC=C(S(=O)(=O)NC5CC5)C=C4
| 0.533214 | 4.632143 | 2.132143 | 4.332143 | 3.132143 |
O1C(N(CC1)C(=O)C=2C=CC=CC2)C(CC=C(C)C)(C)C
| 0.7868 | 6.067996 | 6.267996 | 5.467996 | 4.867996 |
FC=1C(N2CCN(CC2)CCC(=O)NC3=C(F)C=CC=C3)=CC=CC1
| 0.904419 | 8.544187 | 7.844187 | 7.844187 | 8.544187 |
C1=C2C(=CC(C3=CC(=NC(O)=N3)C4=CC=CC=C4)=C1)C=NN2
| 0.592592 | 6.02592 | 5.22592 | 5.32592 | 4.52592 |
O(C=1C(C(=O)CN2N=C(N=N2)C=3C=CC(OCC)=CC3)=CC(OC)=CC1)C
| 0.564783 | 4.647832 | 3.547832 | 4.047832 | 3.947832 |
FC(F)(F)C=1N=C(N2CCN(CC2)C(OCC)=O)N=C(C1)C=3OC=CC3
| 0.827099 | 6.37099 | 3.97099 | 6.27099 | 5.87099 |
S(C1=NC2=C(N1)C=CC=C2)CC(=O)C3=C(N(C(=C3)C)C)C
| 0.592395 | 4.823952 | 4.323952 | 4.023952 | 4.223952 |
O1C=2C=C(C(=O)NC=3C=4C(NC3C(OCC)=O)=CC=C(OC)C4)C=CC2OC1
| 0.656933 | 5.869327 | 4.369327 | 4.969327 | 5.069327 |
ClC1=CC(N2CCN(CC2)C(=O)C=3N(C4=C(C3)C(=O)N(C=5C4=CC=CC5)C)C)=C(C=C1)C
| 0.466204 | 5.362041 | 1.362041 | 6.162041 | 4.362041 |
O1C(=CC=C1COC(=O)C2=C(OCC)N=CC=C2)C(OC)=O
| 0.755903 | 5.259031 | 4.559031 | 4.959031 | 4.659031 |
C=12C=CC=CC1C(C3=C(O2)C=CC=C3)C(=O)NC=4C=CN=CC4
| 0.779311 | 8.093112 | 6.893112 | 6.293112 | 6.593112 |
O=C(NC1=CC=C(C=C1)C(OCC)=O)CN2N=C(N=N2)C=3C=CC=CC3
| 0.683344 | 6.13344 | 4.43344 | 6.43344 | 6.23344 |
S1C2=C(C(CCC2)C)C3=C1N=C(N4CCN(CC4)CCO)N5N=CN=C53
| 0.7572 | 6.271997 | 5.371997 | 4.371997 | 5.271997 |
O=C1N(C(=NC(C1)C(=O)O)NCCC=2C=3C(NC2)=CC=CC3)C=4N=C(C=C(N4)C)C
| 0.595041 | 5.850406 | 3.050406 | 4.150406 | 4.450406 |
S1C2=C(C=C1C(=O)NCCCN3CCN(CC3)C)C(=O)N(C=4C2=CC=CC4)C
| 0.669174 | 6.691737 | 3.591737 | 6.091737 | 5.091737 |
ClC=1C(OCC(=O)NC=2C=CC(N3CCN(CC3)C)=CC2)=CC=CC1
| 0.890554 | 8.005536 | 5.805536 | 7.605536 | 7.905536 |
OC=1N(C(O)=C2C1C3CC2C=C3)CCC=4C=C(OC)C(OC)=CC4
| 0.827221 | 7.072205 | 6.372205 | 6.872205 | 6.572205 |
O(C1CCCCC1)C(=O)C=2NC=3CC(CC(=O)C3C2C)(C)C
| 0.841022 | 7.510216 | 7.410216 | 6.510216 | 7.010216 |
FC1=CC=C(N2CCN(CC2)CC=3N(CCCC4=CC=CC=C4)C5=C(N3)N(C(=O)NC5=O)C)C=C1
| 0.443559 | 5.135588 | 0.735588 | 3.835588 | 4.135588 |
O(C1=CC(OC)=CC=C1)CC(O)CO
| 0.71985 | 3.5985 | 2.9985 | 3.2985 | 3.2985 |
N1(C2CCCC2)CCN(C(C=3N(N=NN3)C4CCCC4)CCCC)CC1
| 0.743742 | 5.237423 | 6.137423 | 4.537423 | 5.037423 |
O=C1N(C=C(C2=C1N(C=3C2=CC=CC3)C)C(=O)N4CCN(CC4)C(OCC)=O)CC(C)C
| 0.627379 | 5.673789 | 1.973789 | 4.273789 | 4.973789 |
O1C(=C(C(=C1NC(=O)COC=2C(OC)=CC=CC2)C#N)C3=CC=CC=C3)C4=CC=CC=C4
| 0.422748 | 4.127476 | 0.327476 | 3.927476 | 3.827476 |
S1C2=C(CCCC2)C(=C1NC(=O)CN3CCCC3)C(=O)N
| 0.889756 | 7.697565 | 7.097565 | 7.197565 | 6.497565 |
S(=O)(=O)(N1C(CCC1)C(=O)NC=2C=C(C=CC2)C(F)(F)F)C=3C=4N=CC=CC4C=CC3
| 0.652019 | 7.720192 | 5.920192 | 5.720192 | 6.520192 |
O1CCN(CC1)C=2C=CC(NCC3=CC4=C(N(N=C4C)C5=CC=CC=C5)N=C3O)=CC2
| 0.515225 | 6.252254 | 2.552254 | 5.252254 | 4.452254 |
ClC1=CC=C(S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC=4OCOC4C=C3)C=C1
| 0.769457 | 7.694566 | 5.894566 | 6.794566 | 5.994566 |
O=C(N1C=2C(CC1C)=CC=CC2)CN3CCC(N4N=NC=5C4=CC=C(C5)C)CC3
| 0.689334 | 8.293345 | 4.693345 | 6.093345 | 5.893345 |
S(=O)(=O)(N1CCN(CC1)C=2C(OC)=CC=CC2)C=3C4=C(SC3C)N=CN(C4=O)CC(OC)=O
| 0.475772 | 3.357724 | 1.357724 | 1.957724 | 2.657724 |
S(C=1N=C(N)C(=CN1)C#N)CC(=O)C=2C=CC=CC2
| 0.517944 | 3.379439 | 2.879439 | 2.779439 | 2.579439 |
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