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
⌀ |
|---|---|---|---|---|---|
S1C=2N(N=C(C=3C=CC(OC)=CC3)C1)C(=NN2)C=4C=CC(OCC)=CC4
| 0.68879 | 5.887899 | 2.687899 | 5.487899 | 5.487899 |
S1N(C(C2=C1C=CC=C2)=O)C=3N=C(C=CN3)C
| 0.657632 | 5.876323 | 5.076323 | 4.576323 | 3.476323 |
S1C(=NC=2C1=CC=CC2)NC(=O)CN3N=CC4=C3C=5C(OC4)=CC=CC5
| 0.603421 | 6.334209 | 3.234209 | 5.634209 | 5.634209 |
FC(F)(F)C=1N2N=C(N3CCCCCC3)C=CC2=NN1
| 0.807449 | 5.974486 | 6.674486 | 7.074486 | 6.374486 |
S1C(NC(=O)CSC=2C(F)=CC=CC2)=C(C=C1)C(=O)N
| 0.834089 | 6.140894 | 6.140894 | 5.640894 | 5.740894 |
S(=O)(=O)(NC1=C2C(=C(O)C=C1)C=CC=C2)C3=CC=C(OC)C=C3
| 0.719797 | 6.497967 | 6.597967 | 6.197967 | 5.497967 |
FC=1C(OCCN2C=3C(C(=C2)C#N)=CC=CC3)=CC=CC1
| 0.72996 | 6.399595 | 5.799595 | 5.299595 | 5.499595 |
O1C(C(=O)NC=2C=C(C(=O)NC3=C(OC)C=CC=C3)C=CC2)=CC=C1
| 0.742603 | 7.626025 | 4.526025 | 6.326025 | 7.126025 |
O1C2=C(OCC1)C=CC(NC(=O)CN3CCN(C=4N(C=5C(N4)=CC=CC5)C(C)C)CC3)=C2
| 0.663942 | 6.639419 | 3.939419 | 7.539419 | 5.239419 |
O(C1CCC(CC1)C)C(O)C=2NC=3C(C2C)=C(O)C=CC3
| 0.753563 | 6.535626 | 6.435626 | 5.535626 | 6.135626 |
ClC1=NN=C2NC=3C(NC(=O)C2=C1)=CC=CC3C(=O)N
| 0.737335 | 6.97335 | 5.87335 | 5.67335 | 4.77335 |
O1C=2C=C(CNC=3OC(=NC3C#N)C=4C=CC(OCC)=CC4)C=CC2OC1
| 0.708935 | 6.289353 | 4.989353 | 5.989353 | 6.189353 |
S1C(NC(=O)CC=2C(OC)=CC=CC2)=NN=C1SCCOC
| 0.452389 | 2.123887 | 1.223887 | 2.023887 | 1.823887 |
S1C(C=2N=C3C(=C(C2)C=4OC(SCC(=O)N(C)C)=NN4)C=CC=C3)=CC=C1
| 0.471053 | 3.71053 | 1.71053 | 3.91053 | 4.21053 |
O1N=C(N2N=NC(=C2C(=O)NN=C(C3=C(O)C=C(O)C=C3)C)COC)C(=N1)N
| 0.328985 | 2.28985 | 0.28985 | 1.48985 | 1.38985 |
S(C=1N(C(=NN1)C2=CC=CN=C2)C3=CC=CC=C3)CC(=O)NC4=NC=CC=C4
| 0.509307 | 4.693067 | 2.993067 | 4.393067 | 3.993067 |
N(\C(C(C)(C)C)C)=C(/NC=1C=CN=CC1)\NC#N
| 0.362897 | 0.328973 | 0.728973 | 0.428973 | -0.971027 |
FC1=CC(N2C3=C(N=C2)C=C(C=C3)C(=O)NCCOC)=CC=C1F
| 0.73149 | 6.614898 | 5.014898 | 6.014898 | 5.514898 |
S(C=1N(C2=C(N(C(=O)NC2=O)C)N1)CCCCCC)CCC
| 0.597993 | 3.479933 | 3.279933 | 2.979933 | 2.579933 |
ClC1=C(CN2CCN(C2=O)CC(=O)O)C=CC(F)=C1
| 0.917991 | 6.479911 | 6.979911 | 6.479911 | 6.379911 |
FC=1C(OCC(=O)NC2CC2)=CC=CC1
| 0.815308 | 4.953079 | 4.753079 | 4.553079 | 5.153079 |
O(C1=C(NN=C1)C=2C(O)=CC(OCC(C)=C)=CC2)C=3C=C(OC)C=CC3
| 0.610665 | 5.306654 | 4.606654 | 4.606654 | 4.306654 |
N1=C(N=C(N=C1NC(C)C)C#N)NC(C)C
| 0.796847 | 4.268473 | 4.668473 | 4.168473 | 3.768473 |
S(C=1N=C(NC2=CC=C(C=C2)C(=O)C)C(CC=C)=C(N1)C)C
| 0.375084 | 2.450836 | 2.050836 | 1.650836 | 0.850836 |
O1N=C(C=C1C=2C(OC)=CC=C(OC)C2)C(=O)NC3=NOC(=C3)C
| 0.767849 | 7.078489 | 4.178489 | 6.478489 | 6.178489 |
OC=1N(C(O)=CC1N2CCN(CC2)C/C=C/C3=CC=CC=C3)C=4C=CC(=CC4)C(OCCCC)=O
| 0.34565 | 2.856498 | 0.156498 | 2.256498 | 1.956498 |
S(=O)(=O)(N(C1CSC1)C2=CC=C(OC)C=C2)C3=CC=CC=C3
| 0.842588 | 5.825884 | 6.525884 | 6.025884 | 4.625884 |
N=1C(NCC2=CC=CC=C2)=C3C(=NC1)C=CC=C3
| 0.756914 | 7.069145 | 6.069145 | 5.769145 | 5.569145 |
C=1(C(C2=CC=C(C(C(O)=O)C)C=C2)=O)SC=CC1
| 0.858961 | 6.689608 | 6.089608 | 5.989608 | 5.489608 |
S(C=1N(N=NN1)C2=CC=CC=C2)CC=3N=C(N=C(N3)N)NC4=C(C=CC=C4)C
| 0.477861 | 5.278612 | 3.578612 | 4.478612 | 4.478612 |
S1(=O)(=O)N=C(N2CCN(CC2)C(=O)C(C)C)C3=C1C=CC=C3
| 0.771603 | 5.816025 | 5.316025 | 5.116025 | 5.616025 |
S(=O)(=O)(N(C=1C(=CC(=CC1)C)C)CC(=O)NC=2C=C(SC)C=CC2)C
| 0.782269 | 5.622686 | 5.922686 | 5.622686 | 4.822686 |
S(C=1N(C(=NN1)C=2OC=3C(C2)=CC=CC3)C)CC(=O)N4CCN(C5=CC=CC=C5)CC4
| 0.447581 | 4.775814 | 1.875814 | 4.475814 | 4.375814 |
ClC=1C(=C(C(S(=O)(=O)NC2CCCCC2)=NC1C)C#N)C
| 0.924895 | 6.848946 | 6.848946 | 6.248946 | 6.848946 |
O=C1NC(=O)N(C=2N=C(N(C21)CCOC3=CC=CC=C3)N4CCCCC4)C
| 0.736555 | 6.36555 | 6.36555 | 5.26555 | 5.86555 |
O(C(C)(C)C)C(=O)NCC(=O)NC(C(C)C)C(=O)NCC1=CC=CC=C1
| 0.689923 | 5.399233 | 4.499233 | 5.399233 | 5.299233 |
S(C1=C(C=CC=C1)C(OCC(=O)NC(=O)NCC)=O)CC(=O)NC(=O)NCC
| 0.363476 | 2.734757 | 0.734757 | 2.134757 | 2.134757 |
O=C(NC=1C(=CC=C(C1)C)C)C2=C(O)C=CC=C2
| 0.847408 | 7.674075 | 7.074075 | 6.974075 | 7.174075 |
ClC1=CC=C(OCC(=O)NC2C3CCN(C2)CC3)C=C1
| 0.922484 | 7.424841 | 7.224841 | 7.124841 | 6.424841 |
O(C(=O)C1=CC=C(NC(=O)CN2N=C(N=N2)C=3C=CC(=CC3)C)C=C1)CC
| 0.673854 | 6.23854 | 4.43854 | 6.23854 | 5.33854 |
S(C=1N(C(=NN1)C2OC=3C(OC2)=CC=CC3)C4=CC=CC=C4)CC(OC)=O
| 0.495046 | 3.150455 | 4.050455 | 3.150455 | 2.050455 |
FC=1C=C(NC(=O)C=2C=C3OCOC3=CC2)C=CC1F
| 0.91767 | 8.676701 | 8.076701 | 7.776701 | 7.676701 |
S1C=2C(N=C1NC(C3=CC=CC=C3)CCO)=CC=C(C2)C=4C=CN=CC4
| 0.513068 | 5.130682 | 1.930682 | 3.530682 | 3.230682 |
[N+](CCCCCCCCCCCCCCCC)(C)(C)C
| 0.24891 | -1.110904 | -1.410904 | -1.810904 | -1.610904 |
S(C=1N=C(C2=CC=C(OC)C=C2)C=C(N1)C(F)(F)F)CC(=O)N
| 0.667083 | 5.470825 | 5.070825 | 4.970825 | 4.370825 |
ClC1=CC=C(CNC2=NN3C(N=C(C(=C3O)CC(OC)=O)C)=N2)C=C1
| 0.670891 | 5.808907 | 4.208907 | 4.508907 | 4.808907 |
S(=O)(=O)(CN1N=NN=C1C(N2CCN(CC2)CC=3OC=CC3)C(C)C)C4=CC=C(C=C4)C
| 0.507958 | 4.579584 | 2.079584 | 4.179584 | 3.179584 |
O=C(N1C=2C(CC1)=CC=CC2)C=3NC(=C(C3C)C(=O)C)C
| 0.86072 | 8.207205 | 8.207205 | 6.707205 | 5.907205 |
OCCNC=1N=C(C=2C(N1)=CC=C(C2)C)C3=CC=CC=C3
| 0.770499 | 6.004994 | 5.604994 | 6.104994 | 5.204994 |
S(C1=CC(NC(=O)COC2=CC=CC=C2)=CC=C1)C
| 0.848215 | 6.282145 | 5.982145 | 6.082145 | 5.982145 |
N1=C(SC(=C1O)CC=2C=CC(=CC2)OCCC3=NC=C(C=C3)CC)O
| 0.674645 | 5.746448 | 4.646448 | 5.846448 | 4.646448 |
S(=O)(=O)(C=1C=C(S(=O)(=O)N2CCOCC2)C=CC1)C=3C=CC(=CC3)C(=O)NCC=4OC=CC4
| 0.537751 | 5.977509 | 2.477509 | 4.277509 | 5.277509 |
O=C1N(CCCC(=O)NC2=NOC(=C2)C)C(=O)C3=NC=CC=C13
| 0.836088 | 7.860884 | 6.660884 | 7.260884 | 7.260884 |
O=C(N1N=C(N=C1N)C=2C=CC(=CC2)C)CC3=CC=CC=C3
| 0.805165 | 7.751646 | 7.851646 | 7.351646 | 6.751646 |
S(=O)(=O)(N1CCOCC1)C2=CC=C(SC=3N4C(=NN3)C=CC=C4)N=C2
| 0.676766 | 5.667659 | 3.967659 | 5.267659 | 4.567659 |
ClC1=CC=C(C2N3N=C(N=C3NC(C2)C4=CC=C(OC)C=C4)N)C=C1
| 0.749109 | 6.591089 | 6.291089 | 6.191089 | 6.191089 |
O=C(NC=1C=CC(=CC1)C)C2=C(N(N=C2)C3=CC=CC=C3)NC(=O)C=4OC=CC4
| 0.535771 | 5.757708 | 1.457708 | 4.557708 | 4.257708 |
O(C1=CC=C(CC=2N3C(=NN2)C4=C(N(N=C4)C)N=C3)C=C1)C
| 0.573903 | 5.139027 | 3.939027 | 4.239027 | 3.639027 |
S1C(=NN2C(=NN=C12)COC3=CC=CC=C3)CC4=CC=CC=C4
| 0.565241 | 4.952411 | 4.152411 | 4.552411 | 4.352411 |
O=C1N(C=2C(N=C1C(=O)C)=CC=CC2)CC
| 0.716601 | 5.066009 | 4.266009 | 4.366009 | 3.866009 |
O(C(=O)C(C1=NC=2C(N=C1N3CCCC3)=CC=CC2)C#N)CCOC
| 0.586971 | 2.869709 | 3.669709 | 2.969709 | 3.269709 |
S1C=2N=C(N3CCOCC3)C4=C(C2C(N)=C1C(OCC)=O)CCC4
| 0.859162 | 6.391621 | 5.191621 | 6.491621 | 6.291621 |
O=C(NC(C1=CC=CC=C1)CO)C2=CC=C(C=3C=CN=CC3)C=C2
| 0.759129 | 7.191292 | 5.191292 | 6.391292 | 6.091292 |
O1C(C(=O)CCNC=2C=CC=CC2)=CC=C1C
| 0.799933 | 5.399325 | 5.399325 | 4.699325 | 5.199325 |
O=C1NC=2C(NC=3C1=CC=C(C3)C=4C=C(OC)C(O)=CC4)=CC=C(N(=O)=O)C2
| 0.463524 | 5.335239 | 1.735239 | 3.935239 | 3.735239 |
O=C(NC1CCCCC1)C2(N(CC=3OC=CC3)C(=O)CNC(=O)C)CCCCC2
| 0.732246 | 5.92246 | 6.12246 | 4.72246 | 4.52246 |
S1C=2CC(CCC2C(=C1NC(=O)CN3N=NC=4C3=CC=CC4)C(OCC)=O)C
| 0.665608 | 6.656078 | 4.656078 | 6.356078 | 5.256078 |
FC=1C=CC(NC(=O)C=2C(=NOC2N)C)=CC1
| 0.833147 | 6.131472 | 6.031472 | 5.631472 | 5.731472 |
ClC=1C=C2N=C(SCC(OCC(=O)NC3=NOC(=C3)C)=O)N(C2=CC1)CC4=CC=CC=C4
| 0.302336 | 3.023358 | -0.276642 | 3.323358 | 1.723358 |
O(C1=CC=2C=3N(C(=O)NC(=NC=4C=C5OCCOC5=CC4)C3)CCC2C=C1OC)C
| 0.720629 | 7.106286 | 4.006286 | 6.506286 | 5.406286 |
O=C1N(C=2C=CC(C(=O)NC3CCCCCC3)=CC2)CCC1
| 0.871031 | 7.91031 | 6.81031 | 7.61031 | 6.51031 |
ClC=1C=CC(C(=O)CCN(C)C)=CC1
| 0.713635 | 3.536352 | 3.536352 | 3.236352 | 2.936352 |
O(C1=C(C=2ON=C(N2)C3=NC=CC=C3)C=CC=C1OC)C
| 0.732918 | 5.529184 | 5.329184 | 5.529184 | 5.329184 |
S1C(N(C(=O)C2OCCC2)C)=NN=C1C3=NC=CC=C3
| 0.861011 | 6.710108 | 6.610108 | 6.410108 | 6.210108 |
S1C(C(=O)C2=CC=3OCOC3C=C2)=C(N=C1NCC=C)N
| 0.650761 | 4.107606 | 4.407606 | 4.507606 | 3.807606 |
O(C=1C(CC2=CC=CC=C2)=CC=CC1)CCN(C)C
| 0.785568 | 5.655675 | 5.655675 | 5.055675 | 4.755675 |
S(=O)(=O)(N1C=2C(N=C1)=CC=CC2)C3=C4N=CC=CC4=CC=C3
| 0.570934 | 4.909343 | 5.109343 | 5.309343 | 4.709343 |
FC(F)(F)C1=NC(=NC(=C1)C=2OC=CC2)NCC3=CN=CC=C3
| 0.792715 | 6.727146 | 6.127146 | 6.327146 | 6.727146 |
S1C(CN(C(C=2OC(=CC2)C)C(=O)NC(CC)(C)C)C(=O)CN3N=NC=4C3=CC=CC4)=CC=C1
| 0.382332 | 2.823323 | 0.923323 | 2.723323 | 1.323323 |
O1C(CN(C(CC)C=2N(N=NN2)CC=3OC=CC3)CC4=CC5=C(N=C4O)C(=CC(=C5)C)C)CCC1
| 0.381095 | 3.210951 | 0.210951 | 2.010951 | 2.710951 |
S(=O)(=O)(N1CCOCC1)C2=CC3=C(OC(=C3C)C(=O)NC4=CC(=CC=C4)C(F)(F)F)C=C2
| 0.62465 | 7.246495 | 3.846495 | 6.446495 | 5.746495 |
O=C(NC1=NN(C2=NC=3C(C=C21)=CC=CC3C)C)C(C)C
| 0.785622 | 6.956221 | 6.456221 | 6.256221 | 6.056221 |
S1C=2N(N=C1C3=CC=CN=C3)C(=NN2)CN4C=5C(N=C4)=CC=CC5
| 0.507334 | 4.473337 | 3.073337 | 4.273337 | 3.473337 |
S(=O)(=O)(N1CC(CCC1)C(=O)NC=2SC3=C(N2)C=CC(OC)=C3)C=4SC=CC4
| 0.660831 | 7.108313 | 3.508313 | 6.008313 | 4.908313 |
S1C(=NC(C=2C(OC)=CC=C(OC)C2)=C1)N(C(=O)C)CCCN(CC)CC
| 0.614535 | 3.845348 | 2.945348 | 3.345348 | 2.845348 |
N1(N=C(C=C1NC=2C=CC=CC2)C)C3=CC=CC=C3
| 0.761969 | 6.019692 | 6.119692 | 5.519692 | 4.619692 |
S(=O)(=O)(N(CC(=O)NC1=CC(OC)=C(OC)C=C1)C)C2=CC=CC=C2
| 0.811801 | 7.018014 | 5.618014 | 6.118014 | 5.518014 |
ClC1=CN2C=C(N=C2C=C1)CN3CCCC=4C3=CC=CC4
| 0.713991 | 6.839906 | 6.239906 | 5.639906 | 5.939906 |
S(=O)(=O)(N)C1=CC=C(CNC(=O)C2=NC(OCC)=C(C(N)=C2)C#N)C=C1
| 0.662341 | 5.523411 | 2.723411 | 5.223411 | 4.523411 |
ClC1=CC=C(CNC(=O)C2CN(S(=O)(=O)C=3C(=NOC3/C=C/N(C)C)C)CCC2)C=C1
| 0.673635 | 5.736351 | 3.236351 | 5.336351 | 5.936351 |
ON1C2C([N+](O)=CC1C3=CC=C(OC4=CC=CC=C4)C=C3)=CCCC2
| 0.652942 | 6.62942 | 3.82942 | 5.52942 | 4.52942 |
O1N=C(C(=O)NC2=NN(C=C2)CC3=CC=C(C=C3)C)C=C1C=4OC=CC4
| 0.593615 | 6.336151 | 3.236151 | 5.736151 | 5.536151 |
S(C1=NC(=O)CC(C1C#N)C=2C(=CC=CC2)C)CC=C
| 0.79859 | 5.685902 | 6.085902 | 5.485902 | 4.285902 |
O1N=C(N=C1CCC(=O)NC)C=2C=CC(C(C)(C)C)=CC2
| 0.938457 | 8.684574 | 6.984574 | 7.584574 | 7.484574 |
BrC=1N2C(=NC1CSC=3N(N)C(=NN3)C4=CC=CN=C4)C=CC=C2
| 0.417375 | 3.17375 | 1.87375 | 2.77375 | 2.77375 |
N=1C2=C(C=NN2C(=C(C1)C=3C=CC(=CC3)NC(NC4=CC=CC(=C4)C)=O)N)C5=CN(N=C5)C
| 0.386256 | 5.462556 | 1.562556 | 4.462556 | 3.162556 |
O=C1NC(=O)NC(=O)C1(C2CCCCC2)CCC3=CC=NC=C3
| 0.831247 | 6.612467 | 7.812467 | 7.212467 | 5.712467 |
S(=O)(=O)(N1CCN(C=2C(F)=CC=CC2)CC1)C3=CC=C(OCC(OCC)=O)C=C3
| 0.637539 | 5.375393 | 2.975393 | 4.975393 | 3.975393 |
ClC=1C(C(N2CCC(CC2)C(=O)N)C=3N(N=NN3)CC=4C=C5OCOC5=CC4)=CC=CC1
| 0.608667 | 6.286667 | 4.886667 | 5.986667 | 4.886667 |
S1C=C(N=C1)C=2C(=NOC2C=3C(O)=CC(O)=CC3)C(F)(F)F
| 0.745782 | 6.45782 | 5.75782 | 5.85782 | 4.45782 |
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