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
⌀ |
|---|---|---|---|---|---|
ClC1=C(N(N=C1C)CC=2OC(=CC2)C(=O)NCC3=CC=C(C=C3)C)C
| 0.749428 | 7.194283 | 4.594283 | 6.894283 | 5.894283 |
S(=O)(=O)(NC=1SC=CN1)C2=CC=C(NC(=O)C=3C(=CC=CC3)C(O)=O)C=C2
| 0.581026 | 6.710257 | 4.010257 | 4.710257 | 4.110257 |
O=C1N(C(CC1)C(=O)NCC2=CC=CN=C2)CC3=CC=C(C=C3)C
| 0.917362 | 8.073616 | 7.473616 | 8.173616 | 7.373616 |
S1C(=NC(C2=CC=C(OC)C=C2)=C1)NCC=3OC=CC3
| 0.769119 | 5.791194 | 5.391194 | 5.291194 | 5.391194 |
SC=1N(C2=C(OC)C=CC(OC)=C2)C(=NN1)C=3C=CC(=CC3)C
| 0.744648 | 4.746482 | 4.646482 | 5.146482 | 3.946482 |
FC1=CC=C(CN2N=NC3=C2N=CN(C3=O)CC(=O)N4C=5C(CCC4)=CC=CC5)C=C1
| 0.50702 | 6.870202 | 2.970202 | 4.970202 | 4.770202 |
S(C=1N(CC)C(=NN1)C=2SC=CC2)CC(=O)C=3C=CC=CC3
| 0.506431 | 3.164312 | 2.764312 | 3.164312 | 2.464312 |
ClC1=CC=C(CON2C(N3N=C(C=C3C)C)=NC4=C(C2=O)C=CC=C4)C=C1
| 0.543469 | 5.434694 | 3.434694 | 5.034694 | 3.834694 |
O1C=2C(C(C=3C1=CC=CC3)C(=O)NCC4=CN(N=C4)C)=CC=CC2
| 0.807287 | 7.872868 | 6.772868 | 7.572868 | 6.272868 |
O(C(=O)C=1C(=NN(C1)C2=CC=CC=C2)C3=CC=CN=C3)C
| 0.691651 | 5.616509 | 5.516509 | 5.216509 | 4.316509 |
S1C=2N(N=C1N3CC(CCC3)C(=O)NCCC4=CC=CC=C4)C(=O)C=C(N2)C
| 0.712685 | 7.626853 | 4.626853 | 6.626853 | 7.126853 |
ClC1=CC=C(OCC=2SC(NC(=O)C=3C(=NOC3C)C=4C=CC=CC4)=NN2)C=C1
| 0.466938 | 5.66938 | 1.76938 | 4.56938 | 3.76938 |
O=N(=O)C1=CC(/C(=N/NC=2N=C(C(=NN2)C=3C=CC=CC3)C4=CC=CC=C4)/C)=CC=C1
| 0.273798 | 4.037978 | 0.037978 | 2.437978 | 1.737978 |
ClC1=C(O)N2N=C(N=C2N=C1C)C(OCC)=O
| 0.805469 | 5.554694 | 5.354694 | 5.254694 | 4.954694 |
ClC=1C(=CC(S(=O)(=O)N2CCN(CC2)C3=CC=CC=C3)=CC1)C(=O)NC=4SC(=NN4)C5CC5
| 0.548911 | 5.989112 | 2.489112 | 6.589112 | 5.089112 |
S1C2=C(N=C1NC(=O)C3=C(OC=C3)C)C=CC(OCC)=C2
| 0.794762 | 6.547621 | 6.347621 | 6.047621 | 5.447621 |
O(C1=CC(N/C(/NC2=NC(=CC(=N2)C)C)=N\C(=O)CC)=CC=C1)C
| 0.662886 | 5.728857 | 5.528857 | 4.728857 | 4.028857 |
BrC=1C=CC(C2=NN3C(N=C(C=C3O)CCC)=C2)=CC1
| 0.793274 | 6.432741 | 6.432741 | 5.732741 | 5.132741 |
O(C=1C=C(CNC2=NN3C(=N2)N=CC(=C3O)C(OCC)=O)C=CC1OC)C
| 0.595349 | 4.353491 | 2.353491 | 4.153491 | 3.653491 |
ClC1=CC=C(CS(O)CC(=O)COC2=CC=C(Cl)C=C2)C=C1
| 0.709667 | 5.396674 | 4.896674 | 4.696674 | 4.496674 |
S\1C=2N(C3C(C(OC=4C3=CC=CC4)(N2)C)C(=O)C)C(=O)/C1=C\C5=CN(N=C5)C
| 0.649916 | 4.499162 | 3.099162 | 2.999162 | 4.999162 |
ClC1=CC(NC(=O)C=2OC=NC2C)=C(OC)C=C1
| 0.92768 | 7.376798 | 6.676798 | 6.276798 | 6.076798 |
S1C=2N=CN=C(O)C2C(C=3SC=CC3)=C1
| 0.703281 | 4.232806 | 3.832806 | 3.732806 | 3.632806 |
S(C=1N(CC2OCCC2)C(=NN1)C=3C=CN=CC3)CC4=CC=C(C=C4)C
| 0.614366 | 5.14366 | 4.24366 | 4.84366 | 4.64366 |
BrC=1C=C2C3=C(C(=O)N(C2=O)C=4C(=NNC4C)C)C=CC=C3C1
| 0.663945 | 6.439454 | 4.039454 | 4.039454 | 5.339454 |
O1C(C(=O)NC2=C(C(=O)NCCC3=CC=CC=C3)C=CC=C2)=CC=C1
| 0.72455 | 7.045505 | 6.045505 | 6.445505 | 5.845505 |
O=C(NC1=NC=2C(N3N=NN=C31)=CC=CC2)C=4C=CC(=CC4)C
| 0.613583 | 7.035826 | 5.035826 | 6.235826 | 4.735826 |
FC=1C(NC(=O)CN2CCN(CC2)CC(=O)NC3=C(OC)C=CC(=C3)C)=CC=CC1
| 0.727648 | 6.776484 | 4.276484 | 6.976484 | 5.676484 |
S(=O)(=O)(NC(CC(=O)N1CCC(CC1)C(OCC)=O)C(C)C)C2=CC=C(OC)C=C2
| 0.590797 | 5.307965 | 2.207965 | 3.907965 | 4.007965 |
S=1(O)(O)=CC(N=CC2=C3C(=C(O)N(C2=O)C4=CC(=CC(=C4)C)C)C=CC=C3)CC1
| 0.451337 | 4.313368 | 0.613368 | 2.813368 | 2.913368 |
S1C=2N=C(N3CCOCC3)C4=C(C2C(N)=C1C=5OC(=CC5)C(=O)NC)CC(OC4)(C)C
| 0.642081 | 6.620808 | 3.220808 | 4.620808 | 4.820808 |
OC1=CC(C=2C=3CCCCCCC3N=C(N)C2C#N)=CC=C1
| 0.84165 | 6.116504 | 6.016504 | 5.516504 | 5.616504 |
C1=CC=C2C(=C1)SC3=C(N2CCCN4CCN(CC4)C)C=C(C=C3)C(F)(F)F
| 0.709478 | 5.994783 | 6.094783 | 4.594783 | 4.594783 |
ClC1=CC=C(CSC=2OC(=NN2)C3=CC=CN=C3)C=C1
| 0.679804 | 5.298042 | 4.798042 | 5.098042 | 5.298042 |
S(C=1N(C(O)=C2N=C3C(=C2N1)C=CC=C3)C4=CC(OC)=CC=C4)CC(=O)N
| 0.40759 | 3.275901 | 2.675901 | 2.175901 | 1.975901 |
S1C=2N=C(SCC=3NC=4C(N3)=CC=CC4)N(C(=O)C2C(=C1C)C)CC=5OC=CC5
| 0.322479 | 3.124788 | 0.224788 | 1.924788 | 2.424788 |
O1C(CCC1)COC(=O)C2C(NC(=O)N=C2C)C=3C=CC(O)=CC3
| 0.821541 | 6.615409 | 6.815409 | 6.315409 | 4.915409 |
S1C2=C(C=CC=C2)C(=O)NC1=NC(=O)C=3C=CC=CC3
| 0.744272 | 6.742715 | 6.542715 | 6.142715 | 6.642715 |
S(=O)(=O)(NC1=CC=CN=C1)C2=CC=C(OCCCC)C=C2
| 0.798258 | 5.782581 | 5.482581 | 5.582581 | 5.682581 |
FC(F)(C1=NC=2C(C(N)=C1C#N)=C(OC)C=CC2OC)C(F)(F)F
| 0.861308 | 6.713075 | 5.713075 | 6.513075 | 5.813075 |
O(CN1N=NC2=C(C1=O)C=CC=C2)C(=O)C3=CC(OC)=CC(OC)=C3
| 0.651113 | 6.01113 | 4.81113 | 5.51113 | 5.21113 |
S1C=2C(N=C1N/N=C/C=3C=4C(N(C3C)CC)=CC=CC4)=CC=CC2
| 0.420198 | 4.101983 | 2.001983 | 3.401983 | 3.601983 |
FC1=CC=C(C=2N=C3N(C2C=4N=C(N=CC4)NCCOC)C=CN=C3)C=C1
| 0.530046 | 4.300459 | 3.200459 | 3.100459 | 3.600459 |
O1N=C(N2N=NC(=C2C3=CC=C(OCC)C=C3)C(OCC)=O)C(=N1)N
| 0.66011 | 4.401104 | 3.901104 | 3.501104 | 3.901104 |
O=C1N(C(=O)NC=2C1=CC(OC)=C(OC)C2)CCC(=O)NC3CCCC3
| 0.803643 | 6.936428 | 4.836428 | 6.336428 | 5.536428 |
O1C2(OCC1)CCN(CC2)C(C3=CC=4OCOC4C=C3)C(=O)NC=5C=CC(C(C)C)=CC5
| 0.759449 | 8.194486 | 3.994486 | 7.494486 | 5.894486 |
ClC1=CC=C(CN2N=C(NC(=O)C3=NOC(C=4C=C(OC)C(OC)=CC4)=C3)C=C2C)C=C1
| 0.432034 | 5.820335 | 1.820335 | 4.620335 | 3.320335 |
O1C=2C(OC1)=CC=CC2NC(=O)CN3CCCCCC3
| 0.919497 | 7.094972 | 7.594972 | 7.094972 | 6.694972 |
S1C(C(N(C1=S)CC=2C=C3OCOC3=CC2)N(O)C(=O)NC4CCCCC4)(C)C
| 0.417497 | 2.374972 | 0.174972 | 2.074972 | 2.274972 |
S1C2=NNC(=C2C=C1C(=O)NC)C=3C(F)=CC=CC3
| 0.755238 | 6.752382 | 6.152382 | 5.852382 | 5.452382 |
ClC=1SC(C(=O)C=2SC(=NC2N)NCC)=CC1
| 0.848039 | 5.080389 | 5.480389 | 5.480389 | 4.680389 |
S1C=2N([C@](O)(C(C)(C)C)C1)C(=C([C@H](C2C#N)C=3C=CC(=CC3)C(OC)=O)C(OCC)=O)C
| 0.68062 | 2.906201 | 1.806201 | 2.606201 | 3.506201 |
S1C=2N=C(SC(C(=O)NCC=3C=C4OCOC4=CC3)C)N(C(=O)C2C(C5=CC=CC=C5)=C1)CC=C
| 0.209728 | 2.397278 | -1.102722 | 0.197278 | 0.797278 |
S(C=1N=C2OC(NC3=C(C2=NN1)C=CC=C3)C=4OC=CC4)CC5=CC=CC=C5
| 0.497105 | 5.571052 | 2.771052 | 4.771052 | 4.771052 |
FC1=CC=C(CC(=O)NC=2C=C(N(C)C)C=CC2)C=C1
| 0.927347 | 7.773475 | 7.373475 | 7.173475 | 6.973475 |
S(=O)(=O)(N1CCC(CC1)C(=O)N2CCN(CC2)C3=C(C=CC(=C3)C)C)C=4C5=NSN=C5C=CC4
| 0.548471 | 6.484708 | 3.084708 | 3.784708 | 3.584708 |
S1C=2C(C(N)=C1C(OC)=O)=CC=C(SCC(OC)=O)C2
| 0.690305 | 4.103047 | 3.903047 | 3.603047 | 3.403047 |
COC1=CC=C(C=C1OC)C2=CC(=NO2)C(=O)NCC=3C=CC=NC3
| 0.742908 | 6.829084 | 3.829084 | 6.129084 | 6.829084 |
S1C2=C(N=C(N=C2OCC=3OC=CC3)CC)C=4C1=NC5=C(C4)COC(C5)(C)C
| 0.493085 | 4.430846 | 1.430846 | 3.330846 | 3.530846 |
S(=O)(=O)(NC1=NC(=CC=N1)C)C=2C=CC(NC(=O)CC=3SC=CC3)=CC2
| 0.676135 | 6.361354 | 3.461354 | 6.461354 | 4.761354 |
S(C=1N(C=2C(N1)=CC=CC2)C(=O)NC3CCCCC3)C
| 0.858442 | 7.384419 | 7.184419 | 6.384419 | 5.684419 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC=2C=C3OCOC3=CC2)C=4SC=CC4
| 0.861334 | 8.71334 | 5.81334 | 7.31334 | 7.01334 |
O1C=2C(C(=C1C)C(OCC)=O)=CC(OCC(=O)N)=CC2
| 0.840926 | 6.609262 | 5.509262 | 5.909262 | 5.709262 |
FC(F)(F)C1N2N=C(C=C2NC(C1)C=3C=C4OCOC4=CC3)C(=O)NC5=C(OC)C=CC(OC)=C5
| 0.54219 | 6.921899 | 2.521899 | 5.621899 | 4.721899 |
S(C=1N(C(=NN1)CC(=O)NC=2C=CC(=CC2)C)CC)CC(=O)NCCC3=CC=CC=C3
| 0.475522 | 4.15522 | 2.65522 | 4.35522 | 3.45522 |
O(C(=O)C(NC(=O)C=1C=C(O)C=NC1)CCC(OCC)=O)CC
| 0.679313 | 3.293126 | 3.693126 | 3.593126 | 3.693126 |
OC=1N(C(O)=C2C1C3CC2C=C3)CCC(=O)NCCN4C=5C(CCC4)=CC=CC5
| 0.659601 | 7.796006 | 6.196006 | 6.396006 | 5.496006 |
OC=1C2=NC=CC=C2C(=CC1CN3CCN(CC3)C)COCC4=CC=CC=C4
| 0.713444 | 6.434443 | 6.034443 | 4.834443 | 6.034443 |
S(C=1N(C=2C(N1)=CC=CC2)C3=CC=CC=C3)CC(=O)N(C(C)C)C(C)C
| 0.589486 | 4.094864 | 4.394864 | 4.494864 | 2.894864 |
O1C(C(=O)C(C=2N(C=3C(N2)=CC=CC3)C)C#N)=CC=C1
| 0.68235 | 4.423498 | 4.523498 | 4.423498 | 4.423498 |
S1N=NC(C(=O)N(C(C=2OC=CC2)C(=O)NCC3=CC=CC=C3)C4=CC=C(C=C4)CC)=C1
| 0.433446 | 2.934463 | 1.034463 | 2.934463 | 1.834463 |
C([C@H](CC)C)(=O)O[C@H]1C[C@H](C=C2C=C[C@@H]([C@@H]([C@@H]12)CC[C@H]3OC(C[C@@H](C3)O)=O)C)C
| 0.671999 | 7.319994 | 5.319994 | 5.019994 | 4.119994 |
O=C1N(N(C(=C1N=CC2C(=O)N(CCCCCC)C(=O)NC2=O)C)C)C3=CC=CC=C3
| 0.398312 | 3.683116 | -0.216884 | 2.083116 | 2.483116 |
S1C2=C3SC(SC)=NC3=CC=C2N=C1NC(=O)C=4SC=CC4
| 0.523772 | 3.437717 | 1.037717 | 3.137717 | 2.237717 |
S1C(C(N(C=2C=C3OCCOC3=CC2)C(=O)C=4OC=CC4)C(=O)NC5CCCC5)=CC=C1
| 0.593075 | 4.430751 | 1.730751 | 2.230751 | 3.830751 |
O1C23N(C(=O)C(C(C2CCCC3)C=4C1=CC=CC4)C(=O)NC(C)(C)C)C
| 0.787002 | 6.270024 | 5.870024 | 5.270024 | 5.470024 |
S=C1N(CC=2C=CC(=CC2)C(=O)NCC=C)C(=O)C3=C(N1)C=C4OCOC4=C3
| 0.512579 | 3.925788 | 1.525788 | 3.525788 | 4.325788 |
O=C(NC1=CC(=C(N2N=NN=C2)C=C1)C)C3N(CCC3)C(=O)NC4=CC(=CC(=C4)C)C
| 0.675536 | 7.955358 | 3.955358 | 7.355358 | 6.555358 |
O=C(NC=1C=CC(N2CCCCC2)=CC1)C
| 0.827256 | 6.072561 | 6.072561 | 5.872561 | 5.172561 |
S1C(N2CC(CCC2)C(=O)NC=3SC(=NN3)CC)=NC=4C1=CC=CC4
| 0.75698 | 7.269801 | 4.669801 | 6.369801 | 6.269801 |
S1C=2N=C(SCC3=CC=CC=C3)N(C(=O)C2C(=C1C)C)CC=4OC=CC4
| 0.359593 | 2.095932 | 0.795932 | 1.395932 | 1.695932 |
S1C2=NC(N3CCCC3)=C4C(=C2C=5N=CN=C(N6CCN(CC6)CCO)C15)CC(OC4)(C)C
| 0.62644 | 5.464402 | 3.464402 | 3.564402 | 4.064402 |
O=C(N1CC=2C(CC1)=CC=CC2)C3=C(C=CC=C3)C
| 0.761898 | 6.618985 | 7.218985 | 6.518985 | 5.518985 |
ClC1=C2N(N=C1C(=O)NCC=3OC=CC3)C(=CC(=N2)C=4C=CC(OC)=CC4)C(F)(F)F
| 0.480319 | 4.803194 | 1.503194 | 4.703194 | 4.203194 |
O1C(CCC1)CN2N=NN=C2CN(CC3=CC4=C(N=C3O)C=CC(OC)=C4)CC5=CC=C(C=C5)C
| 0.39276 | 3.827603 | 0.827603 | 3.327603 | 3.027603 |
ClC1=C(C(=O)NC=2N(C3=NC=4C(N=C3C2C#N)=CC=CC4)CCCC)C=CC=C1
| 0.498319 | 4.583186 | 1.683186 | 4.283186 | 3.183186 |
ClC=1C=C(NS(=O)(=O)C=2C(OC)=CC=C(C2)C)C=CC1F
| 0.932111 | 8.72111 | 8.02111 | 8.22111 | 7.52111 |
O(C=1C=C2C(C(=O)N(C=C2C(=O)NCC=3OC=CC3)C4=CC=C(OCC)C=C4)=CC1OC)C
| 0.439193 | 3.69193 | 0.39193 | 2.89193 | 3.09193 |
S(=O)(=O)(N1C=2C(CCC1)=CC=CC2)C=3C=CC(=CC3)C(=O)NCC4=CC=CC=C4
| 0.701625 | 8.016248 | 4.316248 | 8.116248 | 6.216248 |
FC1=CC=C(OC2=NC(=CC(=C2C#N)C)C)C=C1
| 0.809164 | 5.991641 | 5.991641 | 5.491641 | 5.291641 |
ClC1=C(C2=NOC(=C2C(=O)N3CC=4C(CC3)=CC=CC4)C)C(Cl)=CC=C1
| 0.610666 | 5.306661 | 5.006661 | 4.406661 | 4.506661 |
S1C(N2CCN(C=3C=C(O)N(C3O)CC=4SC=CC4)CC2)=NC=5C1=CC=CC5
| 0.531458 | 4.81458 | 1.81458 | 3.41458 | 3.11458 |
ClC1=CC(N2C(N)=C3C(N=C2SC(C(=O)NCCOC)CC)=NN=C3C)=CC=C1
| 0.318476 | 0.784763 | 0.284763 | 1.384763 | -0.015237 |
N1(C=2C=C3CCN(C3=CC2C=C1)C(NC=4C=NC=CC4)=O)C
| 0.748677 | 6.486767 | 5.486767 | 5.786767 | 6.086767 |
ClC=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)CC=3C=C(Cl)C(Cl)=CC3
| 0.648277 | 4.882774 | 4.482774 | 4.982774 | 4.482774 |
ClC1=C(SC=2C1=CC=CC2)C(=O)N(C3C=S(O)(O)=CC3)CC4=CC=CC=C4
| 0.562033 | 3.720332 | 3.520332 | 3.620332 | 2.720332 |
O1C2C(C(C1CC2)C(O)=O)C(=O)NCCC3=CCCCC3
| 0.758798 | 5.587978 | 6.187978 | 5.687978 | 4.987978 |
N1(C2=C(C=C(N)C=C2)C)C(=CC=C1C)C
| 0.704789 | 3.447886 | 4.247886 | 3.747886 | 2.747886 |
S1N=C(SC)C(=C1SC)C(=O)NC=2C=CC(=CC2)C
| 0.861553 | 5.815532 | 5.615532 | 4.915532 | 4.915532 |
ClC=1C(=O)N(C=C(C(F)(F)F)C1)CC(=O)NC2=NOC(=C2)C
| 0.934354 | 8.043542 | 7.943542 | 8.143542 | 7.343542 |
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