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
⌀ |
|---|---|---|---|---|---|
O(C=1N=C(NC(C)C)N=C(NC(C)C)N1)C | 0.791284 | 3.712843 | 4.412843 | 4.112843 | 3.812843 |
C12=C(N=C(N=C1NC=3C=C(Cl)C=CC3)N[C@H]4[C@@H](N)CCCC4)N(CC)C=N2 | 0.615774 | 4.957739 | 1.757739 | 2.957739 | 4.057739 |
ClC1=CC=2N(CCCN(C)C)C=3C(SC2C=C1)=CC=CC3 | 0.791805 | 6.118053 | 4.818053 | 5.718053 | 5.018053 |
C1(NC(=O)NC1(C2=CC=CC=C2)C3=CC=CC=C3)=O | 0.800195 | 7.401945 | 6.301945 | 6.801945 | 5.601945 |
C=1C(O)=C2C(O[C@H](CCCC(=O)CCCC=CC2=CC1O)C)=O | 0.714309 | 5.343089 | 3.643089 | 4.543089 | 4.843089 |
[C@@]12(N3C4=C5C(C=6C=CC=CC6N5[C@H](O1)C[C@H]([C@H]2OC)NC)=C7C(=C4C8=C3C=CC=C8)CNC7=O)C | 0.405842 | 4.058425 | 1.458425 | 0.858425 | 3.258425 |
C1(C2=C(CCC=3C1=CC=CC3)C=CC=C2)=CCCN(C)C | 0.813678 | 6.836784 | 6.336784 | 5.836784 | 6.236784 |
N1(C2=C(CCC=3C1=CC=CC3)C=CC=C2)CCCN(C)C | 0.838462 | 6.284623 | 6.484623 | 6.384623 | 5.984623 |
N(C=1C=C(O)C=CC1)(CC=2NCCN2)C=3C=CC(=CC3)C | 0.905671 | 7.75671 | 7.35671 | 6.25671 | 6.05671 |
C12=C3C(CC(CC3)=O)=CC[C@H]1[C@@H]4CC[C@]([C@]4(C[C@@H]2C=5C=CC(=CC5)N(C)C)C)(C#CC)O | 0.639526 | 4.695257 | 2.695257 | 3.395257 | 4.595257 |
N1([C@H]2[C@@H]([C@H](O)[C@H](O2)CO)O)C3=C(C(N)=NC=N3)N=C1 | 0.49052 | 2.205199 | 2.205199 | 1.905199 | 1.505199 |
ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1 | 0.941955 | 6.419548 | 6.519548 | 7.019548 | 5.819548 |
C1(=CC=C(NC2=NC(=CS2)C3=CC=C(C=C3)Cl)C=C1)O | 0.67548 | 5.854798 | 3.854798 | 5.454798 | 4.454798 |
S(=O)(=O)(N(CCC)CCC)C=1C=CC(=CC1)C(O)=O | 0.833016 | 5.330157 | 5.730157 | 5.030157 | 4.730157 |
C=1(OC=2N=CC(Cl)=CC2Cl)C=CC(OC=3N=CC(Cl)=CC3Cl)=CC1 | 0.488832 | 4.088321 | 1.288321 | 3.588321 | 2.988321 |
C=1C=C(C=2NC(C3=CC=C(C=C3)O)=NC2C4=CC=C(C=C4)F)C=CN1 | 0.574239 | 6.242392 | 4.942392 | 5.042392 | 4.442392 |
IC=1C(O)=C2N=CC=CC2=C(Cl)C1 | 0.758308 | 4.683081 | 4.283081 | 4.283081 | 4.283081 |
C=1(N=CC=2C(C1)=C(N=CN2)NC=3C=CC(=C(C3)Cl)F)NC(C#CC)=O | 0.702559 | 6.625595 | 4.825595 | 6.025595 | 5.325595 |
C=1(SC)NC(=C(N1)C2=CC=C(C=C2)F)C=3C=C(N=CC3)NC(C4=CC=CC=C4)C | 0.377243 | 4.67243 | 1.77243 | 3.27243 | 3.67243 |
O(C(=O)C=1N(C(C2=CC=CC=C2)C)C=NC1)C | 0.759678 | 4.696778 | 4.696778 | 4.696778 | 4.196778 |
C12=C(C(=O)CC(C1=O)=NC=3C=CC(=CC3)C)SC(=N2)C | 0.806889 | 6.268893 | 7.068893 | 6.968893 | 5.368893 |
C=1(C2=C(CCCC2)N=C3C1C=CC=C3)N | 0.706488 | 5.564882 | 4.664882 | 4.964882 | 4.964882 |
CN(C)S(=O)(=O)C1=CC2=C(C=C1)NC(O)=C2CC3=CC4=CCCC=C4N3 | 0.647584 | 6.675844 | 4.675844 | 5.575844 | 4.975844 |
C(C=1C=CC(OC(=O)C)=CC1)(C=2C=CC(OC(=O)C)=CC2)C3=NC=CC=C3 | 0.505302 | 4.553017 | 2.253017 | 3.153017 | 4.353017 |
C(C1=CC(C(C(O)=O)C)=CC=C1)(=O)C=2C=CC=CC2 | 0.852804 | 7.728037 | 7.228037 | 6.828037 | 6.528037 |
N1(C=2C(C=3C1=CC=CC3)=CC(N)=CC2)CC | 0.613055 | 4.230548 | 3.530548 | 3.730548 | 3.430548 |
ClC1=CC=2N(C=3C(OC2C=C1)=CC=CC3)CCCCN(CC)CC | 0.598495 | 4.684951 | 3.484951 | 4.284951 | 3.684951 |
[C@]12([C@](C#C)(CC[C@H]1[C@@H]3CCC=4C([C@H]3CC2)=CC=C(O)C4)O)C | 0.718002 | 5.780018 | 6.480018 | 3.580018 | 4.580018 |
BrC1=CC(NC=2N=CN=C3C2C=C(N=C3)NC)=CC=C1 | 0.768616 | 6.286165 | 5.886165 | 5.286165 | 5.286165 |
C=1(C(=CC(=CC1OC)C(=O)NCCCCCC(O)=O)OC)OC | 0.63976 | 3.997601 | 2.497601 | 3.597601 | 2.997601 |
C1[C@@]2(C)C(CC(C1)=O)=CC[C@H]3[C@H]4[C@](CC[C@H]23)(C(CC4)=O)C | 0.628571 | 5.785713 | 4.385713 | 4.285713 | 3.685713 |
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC=C(O)C4)CCC2=O)C | 0.777884 | 7.378844 | 7.678844 | 7.178844 | 6.778844 |
N(C1=CC=C(C(NCCN(CC)CC)=O)C=C1)C(=O)C | 0.797441 | 5.574415 | 4.874415 | 5.274415 | 4.874415 |
C=1(N(C=2C=CC(=CC2N1)Cl)C3CCN(CC3)CCCN4C(=NC5=C4C=CC=C5)O)O | 0.501149 | 5.811488 | 2.211488 | 4.411488 | 4.411488 |
C(C1=CC(OC)=C(C=C1)OC)(C#N)(C(C)C)CCCN(CCC=2C=C(OC)C(=CC2)OC)C | 0.419905 | 2.799049 | 0.799049 | 1.999049 | 1.799049 |
C(C1=CC=CC=C1)(C(NC(NC(NC2=CC(=C(C=C2)F)N(=O)=O)=S)C(Cl)(Cl)Cl)=O)C=3C=CC=CC3 | 0.11438 | 1.243803 | -2.556197 | 0.443803 | -0.656197 |
O(C1=CC(O)=C(C(=O)C=2C(O)=CC(OC)=CC2)C=C1)C | 0.836859 | 6.768587 | 5.868587 | 6.468587 | 5.168587 |
C1(OC(CCC)CO1)(CN2N=CN=C2)C=3C=CC(=CC3Cl)Cl | 0.8322 | 5.822004 | 6.622004 | 5.522004 | 4.522004 |
N1C=2C(C=3C1=CN=CC3)=CC=CC2 | 0.548949 | 3.389486 | 2.589486 | 2.489486 | 2.689486 |
C=1(C=C2C=CC(=CC2=CC1)OC)[C@@H](C(O)=O)C | 0.881078 | 7.010778 | 6.410778 | 6.310778 | 5.710778 |
C=1(C(C)=NC(=C(C1)C#N)O)C2=CC=NC=C2 | 0.783011 | 5.730111 | 4.430111 | 4.930111 | 4.930111 |
C1(OC(=O)C2=C1C=CC=C2)(C=3C=CC(=CC3)O)C=4C=CC(=CC4)O | 0.709067 | 6.090674 | 5.890674 | 5.790674 | 5.590674 |
C1=C(C(=CC=C1)NC=2C=CC=C(C2C)C)C(=O)O | 0.860055 | 7.900549 | 7.400549 | 6.600549 | 6.500549 |
N(\CCC1=CC=CC=C1)=C(/N=C(N)N)\N | 0.470658 | 2.806575 | 2.006575 | 2.106575 | 2.006575 |
C=1(C=CC(=CC1)CCCCCCCC)O | 0.659543 | 3.995427 | 3.295427 | 2.495427 | 3.195427 |
CCCC(COC(NC(C)C)=O)(C)COC(N)=O | 0.73231 | 2.923096 | 3.723096 | 4.223096 | 3.123096 |
O=C(NC1=C(C=C(C=C1C)C)C)CN(CC)CC | 0.868683 | 6.286827 | 5.786827 | 5.686827 | 5.286827 |
O1[C@@]2(N3C4=C5N([C@H]1C[C@]2(O)CO)C=6C(C5=C7C(=C4C=8C3=CC=CC8)CNC7=O)=CC=CC6)C | 0.373216 | 3.53216 | 0.83216 | 0.33216 | 2.73216 |
C=1C(=C(C=CC1)CN(C/C=C/C2=CC=C(C=C2)Cl)C)N(S(C=3C=CC(=CC3)OC)(=O)=O)CCO | 0.413665 | 3.236647 | 1.136647 | 2.936647 | 1.336647 |
N1C(C(=C(C1=O)C2=CNC=3C=CC=CC23)C4=CN(C=5C=CC(=CC45)OC)CCCN(C)C)=O | 0.428419 | 2.884186 | 0.484186 | 1.684186 | 2.184186 |
N12C=3C=4N(C=5C=CC=CC5C4C6=C(C3C7=C1C=CC=C7)C(NC6=O)=O)C8OC2CC8 | 0.390965 | 6.40965 | 1.70965 | 1.50965 | 4.00965 |
C=12N(C=NC1C(NCC3=CC=CC=C3)=NC(=N2)NCCCO)C(C)C | 0.546616 | 3.766156 | 3.466156 | 4.066156 | 3.466156 |
ClC1=CC=C(C(CC(O)=O)CN)C=C1 | 0.802632 | 4.726316 | 4.126316 | 4.126316 | 4.526316 |
FC1=CC=C(NC2=C(NC3=CC=C(F)C=C3)C=C4C(=C2)C(=O)NC4=O)C=C1 | 0.601909 | 6.719087 | 6.719087 | 5.419087 | 5.319087 |
[C@](C(=O)O)(CC=1C=C(O)C(=CC1)O)(N)C | 0.543049 | 2.830486 | 1.830486 | 1.830486 | 1.530486 |
C1=CC(=C(C(=C1)Cl)NC2=CC=CC=C2CC(O)=O)Cl | 0.880729 | 7.207285 | 6.707285 | 6.607285 | 5.807285 |
C=1C(=CC=C2OCOC12)C=3N=C(NC3C4=CC=CC(=N4)C)C(C)(C)C | 0.750263 | 6.802634 | 4.502634 | 6.802634 | 5.602634 |
S(NC(NC1CCCCC1)=O)(C=2C=CC(=CC2)CCNC(C3=NC=C(C)N=C3)=O)(=O)=O | 0.598162 | 6.181617 | 3.381617 | 6.381617 | 5.181617 |
C1(=C(OCC(CNC(C)C)O)C=CC(NC(=O)CCC)=C1)C(=O)C | 0.571014 | 3.210137 | 3.210137 | 3.410137 | 2.910137 |
C1=CC=C2C(N=C(C=3C(=CC=C(C3)Cl)O2)N4CCNCC4)=C1 | 0.80935 | 6.593499 | 4.893499 | 5.293499 | 6.593499 |
N=1C=2C=C(OC)C(=CC2N=CC1C=3C=CC=CC3)OC | 0.729163 | 6.091625 | 5.491625 | 5.491625 | 4.391625 |
ClC1=CC=C(OC2=CC=C(C3=NC=4C(N3)=CC=C(C4)C(=O)N)C=C2)C=C1 | 0.547381 | 6.173808 | 3.373808 | 4.873808 | 4.673808 |
C=1(S(=O)(=O)N)SC(NC(=O)C)=NN1 | 0.631859 | 2.618587 | 2.118587 | 2.318587 | 2.218587 |
C1(=C(NN=C1)C2=NC=CC=C2)C3=C4C(=NC=C3)C=CC=C4 | 0.605205 | 4.652055 | 5.152055 | 5.752055 | 4.452055 |
C=1(C(=CC=C(NC(=O)C(C)C)C1)N(=O)=O)C(F)(F)F | 0.680178 | 4.401784 | 5.101784 | 3.901784 | 3.601784 |
C(C1=CC=C(C=C1)N)(=O)NCCN(CC)CC | 0.73154 | 4.115397 | 3.815397 | 3.915397 | 3.615397 |
N1C=NC=C1/C=C/2\C(=O)NC3=CC=C(OC)C=C23 | 0.789098 | 6.590979 | 5.390979 | 5.790979 | 4.890979 |
O1C2=C(C(=O)C=C1N3CCNCC3)C=CC=C2C4=CC=CC=C4 | 0.790592 | 7.205921 | 6.405921 | 6.405921 | 6.405921 |
C1(=CC=C(C=C1)Cl)C(=O)NCCC=2C=CC(=CC2)OC(C)(C)C(O)=O | 0.790287 | 7.102869 | 5.202869 | 6.702869 | 6.402869 |
C1(=C(C=C(C(=C1)Cl)N)OC)C(=O)NCCN(CC)CC | 0.755813 | 4.658132 | 4.458132 | 4.158132 | 4.358132 |
C(C(CCCOC1=C(C=CC(=C1)C)C)(C)C)(=O)O | 0.784956 | 5.749558 | 4.549558 | 5.049558 | 4.949558 |
BrC1=CC=C(/C=C/CNCCNS(=O)(=O)C=2C=3C(C=CC2)=CN=CC3)C=C1 | 0.519347 | 4.793466 | 2.293466 | 4.093466 | 3.693466 |
C=1(OC=2C3=C(C=CC=C3)C=CC2C(C1)=O)N4CCOCC4 | 0.643252 | 5.832521 | 4.832521 | 5.232521 | 4.632521 |
C=1(N=C(N)C=2C(N1)=CC(=C(OC)C2)OC)N3CCN(C(C4OCCC4)=O)CC3 | 0.830623 | 7.506227 | 4.106227 | 5.306227 | 6.106227 |
S(C=1C=CC(C(=O)C(N2CCOCC2)(C)C)=CC1)C | 0.625897 | 3.158973 | 3.458973 | 3.358973 | 2.458973 |
C1(=C(OC(=N1)C)C=2C=CN=CC2)C=3C=CC=CC3 | 0.680414 | 4.90414 | 4.70414 | 4.60414 | 4.30414 |
N1=NC(C2=CC=CC=C2)=CC(=C1NCCN3CCOCC3)C | 0.916821 | 8.868215 | 8.068215 | 7.768215 | 7.768215 |
[N+](CCCCCCCCCC[N+](C)(C)C)(C)(C)C | 0.392838 | 0.128381 | -0.471619 | -0.671619 | -0.871619 |
C1=CC=C2C(NC=3C(OCCC23)(CC)CC(=O)O)=C1CC | 0.905784 | 6.557843 | 6.957843 | 7.457843 | 6.057843 |
N=1C2=C(N=C3C=CC=CC13)C(=NN2)N | 0.548933 | 3.589328 | 2.989328 | 2.789328 | 3.089328 |
N1=CN(C(C)C2=CC=CC=C2)C(C(OCC)=O)=C1 | 0.77655 | 4.865503 | 4.865503 | 5.065503 | 4.265503 |
N(C=1C=CC(N)=CC1)C=2C=CC=CC2 | 0.703916 | 4.53916 | 4.13916 | 3.93916 | 4.43916 |
C12=C(C(=O)N(C(N1C)=O)C)N(C)C=N2 | 0.538463 | 1.984628 | 1.184628 | 1.584628 | 1.284628 |
C1(=C(C2=CNC3=C2C=CC=C3)C(=O)NC1=O)C4=NC(N5CCN(CC5)C)=NC=6C4=CC=CC6 | 0.4774 | 5.374001 | 1.774001 | 2.574001 | 3.674001 |
C1(C(C2CC2)NC=3OCCN3)CC1 | 0.70654 | 3.165402 | 2.965402 | 3.065402 | 2.965402 |
[C@]12([C@@](C(O)C=O)(CC[C@H]1[C@@H]3CC=C4[C@@]([C@H]3C(C2)=O)(CCC(=O)C4)C)O)C | 0.580351 | 4.90351 | 3.00351 | 2.40351 | 3.00351 |
C=1C=C(OC1C=2C=C3C(=CC2)N=CN=C3NC4=CC=C(C(=C4)Cl)OCC5=CC(=CC=C5)F)CNCC=S(O)(O)=C | 0.10236 | 1.823598 | -1.376402 | 1.623598 | 1.123598 |
N1(C=2C(=CC=C(NC(=O)OCC)C2)SC3=C1C=CC=C3)C(CCN4CCOCC4)=O | 0.774511 | 7.145107 | 3.745107 | 6.445107 | 6.545107 |
S1N(C(N(C1=O)CC=2C=CC=CC2)=O)C | 0.748781 | 4.187812 | 4.087812 | 4.287812 | 4.187812 |
OC1=C(O)C=CC(=C1)[C@@H](O)CNC | 0.510157 | 1.501569 | 1.101569 | 1.001569 | 1.101569 |
C1(=NC(=NC=2C1=NC(=C(N2)N)C3=CC=CC=C3)N)N | 0.585179 | 5.351791 | 4.451791 | 4.351791 | 3.351791 |
ClCCN(C(COC1=CC=CC=C1)C)CC2=CC=CC=C2 | 0.677883 | 4.578826 | 4.378826 | 4.078826 | 4.478826 |
C1(N(N(C(C1CC=S(C2=CC=CC=C2)O)=O)C3=CC=CC=C3)C4=CC=CC=C4)=O | 0.499731 | 4.397311 | 2.097311 | 3.897311 | 3.197311 |
C1=CC(=CC=C1Cl)C(NCCN2CCOCC2)=O | 0.897631 | 7.076306 | 6.176306 | 6.176306 | 5.976306 |
C=1(NC(=O)CN(CC)CC)C(=CC=CC1C)C | 0.848967 | 6.189672 | 5.589672 | 5.089672 | 4.989672 |
ClC=1C=C(N2CCN(CC2)CCCN3N=C4N(C3=O)C=CC=C4)C=CC1 | 0.690401 | 6.704011 | 5.504011 | 5.904011 | 6.204011 |
C1(C(=O)OC)=C(N=C(C)C(C1C2=C(C=CC=C2)N(=O)=O)C(OC)=O)C | 0.470388 | 1.103876 | 1.103876 | 1.703876 | 1.203876 |
C=1C=C2N=C(SC2=CC1OC(F)(F)F)N | 0.824829 | 5.348286 | 5.048286 | 5.348286 | 5.148286 |
O1CCN(CC1)C=2C=C(O)C(=CC2)C(=O)C | 0.767474 | 4.974738 | 4.874738 | 4.574738 | 4.874738 |
N1(N=C(C=C1O)C)C=2C=CC=CC2 | 0.716437 | 3.964374 | 3.964374 | 3.864374 | 3.864374 |
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