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(NC(=O)COC2=CC=CC=C2)=NC(C3=CC=CN=C3)=C1
| 0.785524 | 6.755239 | 5.255239 | 6.455239 | 6.655239 |
O=C1N(CCC1)C=2C=C(C(=O)NCCCN(CCCC)C)C=CC2
| 0.707917 | 5.879175 | 3.979175 | 4.679175 | 4.779175 |
O=C1N(C2CCN(CC2)CC3=CC=CC=C3)CC(=O)N4[C@H]1CC5=C(NC=6C5=CC=CC6)C4C=7C=CC(=CC7)C(OC)=O
| 0.366788 | 4.667884 | -0.932116 | 2.667884 | 3.367884 |
O1C(CCNC(=O)C2=CC=3N=C(C(=NC3C=C2)CC)CC)=CC=C1
| 0.755392 | 6.853919 | 4.853919 | 5.953919 | 6.153919 |
S(=O)(=O)(N(C[C@H]1OC=2C(C(=O)N(C[C@@H]1C)[C@@H](CO)C)=CC(NC(=O)NC=3C=CC(OC)=CC3)=CC2)C)C4=CC=C(OC)C=C4
| 0.307331 | 3.073306 | -0.726694 | 1.773306 | 1.173306 |
S1(=O)(=O)N(CC=2C(OC3=C1C=CC(N4CCN(CC4)CC=5C(F)=CC=CC5)=C3)=CC=CC2)CC=6N=NN(C6)CC7=CC=C(C=C7)C(F)(F)F
| 0.185259 | 2.852585 | 0.452585 | 1.652585 | 2.152585 |
SC=1N(/N=C/C2=CC=NC=C2)C(=NN1)COC3=CC=CC=C3
| 0.58038 | 4.203799 | 2.803799 | 3.403799 | 3.203799 |
O=N(=O)C1=C(N2CCCCC2)C=CC(=C1)C(=O)N(CC(=O)NC=3C=C(OC)C=CC3)C
| 0.537978 | 4.779783 | 2.179783 | 5.379783 | 3.779783 |
O(C=1C=C(CCNC(=O)CNC(=O)C2=NN(C(=O)C3=C2C=CC=C3)C4=CC=C(OC)C=C4)C=CC1OC)C
| 0.33227 | 4.622699 | -0.577301 | 4.022699 | 2.622699 |
O=C1NCCN(C1CC(=O)NC=2C=C(C=CC2)C(OC)=O)C(=O)NC3=CC=CC=C3
| 0.650501 | 6.105005 | 3.005005 | 5.705005 | 4.705005 |
O1C(CCC1)C(=O)NC=2C=CC(=CC2)C(=O)NCC3=CC=CC=C3
| 0.888482 | 8.784825 | 5.584825 | 8.184825 | 7.684825 |
S1C2=C(CCC2)C(=C1NC(=O)/C=C/C3=CC=CC=C3)C(=O)NC
| 0.847481 | 7.874814 | 6.374814 | 7.474814 | 6.974814 |
O(C1=CC(CN2CCC=3N=C(N4CCN(CC4)C5=NC=CC=C5)N=CC3C2)=CC(OC)=C1OC)C
| 0.511596 | 5.415956 | 1.515956 | 3.515956 | 4.415956 |
O1C(C(=O)C(C1=O)C(=O)C)=CC=CC2=CC=CC=C2
| 0.470649 | 3.606487 | 2.706487 | 2.806487 | 2.706487 |
S1C2=NC=3C(C=C2C=C1C(=O)NNC(=O)C=4C=CC(F)=CC4)=CC=CC3
| 0.532678 | 7.326776 | 3.026776 | 4.726776 | 4.126776 |
O=C1N2C(=NC=3N(CC(C)C)/C(=N/C(=O)C=4OC=CC4)/C(=CC31)C(OCC)=O)C(=CC=C2)C
| 0.34286 | 2.128598 | -0.371402 | 1.028598 | 1.028598 |
FC1=CC=C(N2C=C(C=C2O)C(O)N3CCN(CC3)C4=CC=C(F)C=C4)C=C1
| 0.723883 | 7.33883 | 4.73883 | 5.93883 | 6.43883 |
BrC=1SC(S(=O)(=O)NCC(=O)N2CCN(CC2)C3=NC=CC=C3)=CC1
| 0.755243 | 6.052426 | 5.052426 | 5.952426 | 5.452426 |
ClC=1C=C(CN2N=NC3=C2N=C(N=C3O)C4CCCN(C4)C(=O)CC=5SC=CC5)C=CC1
| 0.479968 | 4.999683 | 1.699683 | 5.099683 | 3.699683 |
S(CC(=O)NN=C(C=1C=C(OC)C(O)=CC1)C)C=2SC(=NN2)C
| 0.46988 | 3.798802 | 2.198802 | 3.098802 | 2.898802 |
S1C=2N(N(C(=C1C(=O)CC)C3=CC=C(C=C3)C)C(=O)CC)C(=NN2)C4CCCCC4
| 0.678343 | 4.183427 | 1.983427 | 2.783427 | 4.683427 |
OC(N1CC(NC=2C=CC(OC)=CC2)CCC1)C3=NN=C(O)C=C3
| 0.769263 | 5.992629 | 6.292629 | 5.492629 | 5.592629 |
O(CC1=C2C(=CN=C1C3=CC(OC)=CC=C3)C=CC=C2)C(=O)C=4C=CC(OC)=CC4
| 0.413192 | 5.331919 | 3.431919 | 3.431919 | 3.431919 |
FC=1C(C2=CC=3C4CC(CC4)C3C=5N(C=CC52)C)=CC=CC1
| 0.569363 | 5.193629 | 5.693629 | 4.293629 | 3.993629 |
ClC=1C=C(NC(=O)CC(NC(=O)C)C2=CC=CC=C2)C(N3N=CN=C3)=CC1
| 0.683993 | 6.439933 | 6.139933 | 5.739933 | 4.639933 |
C1(C(=CC=2C=CC=CC2O1)C(=O)NC3=C(C=CC=C3)OC)=O
| 0.753987 | 6.63987 | 6.93987 | 6.63987 | 6.83987 |
BrC=1C=C(CNC(=O)C2CCN(CC2)C(=O)C=3SC=CC3N4C=CC=C4)C=CC1
| 0.596041 | 6.16041 | 2.46041 | 4.76041 | 4.66041 |
FC1=CC=C(C2N(C(=O)CN(C3CCCCC3)C2=O)CC4=CC=5OCOC5C=C4)C=C1
| 0.749272 | 7.092715 | 5.392715 | 5.192715 | 5.492715 |
FC(F)(F)C1=CC=C(CN2[C@H]3[C@@](O)(C[C@H]2C(OC)=O)[C@H](O)[C@H](O)[C@H](O)C3)C=C1
| 0.525803 | 3.658035 | 3.058035 | 3.658035 | 2.758035 |
BrC=1C=C2C(OC(=O)C(=C2)C(=O)NCCOC)=C(OC)C1
| 0.654516 | 5.145155 | 3.645155 | 3.845155 | 3.445155 |
ClC1(Cl)C(C1)(C)C(OCC(=O)NC(=O)NCC2=CC=CC=C2)=O
| 0.623255 | 5.232546 | 4.532546 | 4.232546 | 4.532546 |
ClC1=CC=C(C2=NC=3N(N=C(N3)NC(=O)CCC(=O)O)C(C4=CC=C(C=C4)C)C2)C=C1
| 0.601367 | 5.713668 | 2.913668 | 5.313668 | 4.613668 |
FC=1C(CCNCC2=CC=C(C=C2)C)=CC=CC1
| 0.792883 | 6.328833 | 4.928833 | 5.528833 | 5.528833 |
S(CC(OCC(=O)NC1(CCCCC1)C#N)=O)C2=CC=C(C=C2)C
| 0.632653 | 4.826531 | 3.926531 | 4.526531 | 3.626531 |
O1C2=C(C(C=3C1=NC=NC3N)C4=CC=CC=C4)C=5C(C=C2)=CC=CC5
| 0.49284 | 4.828401 | 1.728401 | 1.928401 | 4.328401 |
S(=O)(=O)(NCC1=CC=CC=C1)C=2C=C3NC(O)=NC3=CC2
| 0.683983 | 6.439827 | 5.439827 | 5.539827 | 5.039827 |
C1(=NC(C(F)(F)F)=CN1C2=CC=C(S(=O)(=O)N)C=C2)C=3C(C)=CC=CC3
| 0.754105 | 7.641053 | 4.641053 | 5.741053 | 5.841053 |
S(=O)(=O)(NC=1C=CC(OC)=CC1)C2=C(NC(=O)C3=C(OC(=C3)C)C)C=CC(=C2)C
| 0.627833 | 5.378332 | 3.978332 | 5.078332 | 4.678332 |
BrC1=CC=2N=C(N(C2C=C1)C)C=3OC(Br)=CC3
| 0.648975 | 4.089748 | 4.489748 | 3.789748 | 3.589748 |
S1SC(=S)C2=C1C(N(C3=C2C=C(C(=C3)C)C)C(=O)CSC=4SCCN4)(C)C
| 0.398699 | 2.086985 | -0.113015 | 0.086985 | 1.386985 |
O(C1=CC=C(C(C)C)C=C1)CC(=O)N=C2C(N(N(C2=O)C3=CC=CC=C3)C)C
| 0.798403 | 7.68403 | 4.88403 | 6.08403 | 6.48403 |
O(C(=O)CC=1C=2C(NC1)=CC=CC2)CC(=O)NC3=CC=CC=C3
| 0.711954 | 6.719537 | 6.019537 | 5.619537 | 5.719537 |
FC=1C(C=2N(CC=3OC=CC3)C(O)=C(O)C2C(=O)C)=CC=CC1
| 0.721974 | 4.719738 | 5.719738 | 5.119738 | 3.719738 |
BrC1=CC=C(S(=O)(=O)N2CC(CCC2)C(=O)N3CCN(CC3)C)C=C1
| 0.731642 | 5.416424 | 3.216424 | 5.616424 | 4.116424 |
S(C=1C(NC(=O)CN(C(C)C(=O)NC2=CC=C(C=C2)C#N)C)=CC=CC1)C
| 0.71861 | 6.3861 | 4.6861 | 5.9861 | 5.0861 |
BrC1=C(C(=O)N2N=C(CC2C=3C(F)=CC=CC3)C=4C=CC=CC4)C=CC=C1
| 0.541549 | 5.715486 | 1.815486 | 3.815486 | 4.115486 |
S(CN1N=NC2=C(C1=O)C=CC=C2)C=3N(N=NN3)C4=C(OC)C=CC(=C4)C
| 0.482783 | 4.627829 | 3.427829 | 4.127829 | 3.627829 |
FC=1C(CN2CC(N(C)C(=O)C3=CC(=CC=C3)C#CC(O)(C)C)CCC2)=CC=CC1
| 0.785165 | 7.051645 | 4.251645 | 7.351645 | 6.551645 |
O=C(NC1=NN(CC=2C(=CC=CC2)C)C=C1)C3=NN4C(N=C(C=C4C)C)=C3
| 0.606417 | 6.964172 | 2.964172 | 5.864172 | 6.564172 |
BrC1=CC(C(CC(=O)N2CCCCC2)C3=CC=CC=C3)=C(O)C=C1
| 0.825764 | 7.057645 | 6.757645 | 6.357645 | 6.057645 |
O=C1N(C(=C(CC1CC(=O)NCCC2=NC=CC=C2)C(=O)N(C)C)C)CC3=CC=CC=C3
| 0.692252 | 6.122525 | 3.422525 | 5.122525 | 5.722525 |
ClC=1C(CNC2=NN3C(N=C(CCC)C=C3O)=N2)=CC=CC1
| 0.756167 | 6.061672 | 4.961672 | 5.861672 | 5.761672 |
ClC1C(=O)N(N=CC1=NC)C2=CC=C(C=C2)C
| 0.702463 | 4.324633 | 5.124633 | 4.524633 | 3.424633 |
O1CCN(CC1)C(=O)C2=C(OC(=O)C=3C=CC=CC3)C=CC=C2
| 0.64493 | 4.949299 | 5.249299 | 5.349299 | 4.549299 |
S1C2=C(CCCC2)C3=C1N=CN=C3SCC(=O)O
| 0.691598 | 4.415981 | 4.015981 | 4.315981 | 3.215981 |
O1C2=C(C(=CN3CCN(CC3)CC4=CC=C(C=C4)C)CC1=O)C=C(OCC)C=C2
| 0.570939 | 4.909386 | 4.509386 | 5.209386 | 5.009386 |
S(=O)(=O)(NCC1=CC=C(OC)C=C1)C=2C=C(CN3C(=O)C=4C(=NC=CC4)C3=O)C=CC2OC
| 0.505928 | 4.259284 | 1.759284 | 4.159284 | 4.559284 |
S(=O)(=O)(N1CCC(CC1)CC2=CC=CC=C2)C3=C(OC)C=CC(=C3)/C=C/C(=O)O
| 0.70061 | 6.406103 | 4.006103 | 4.406103 | 5.706103 |
N1C(CC(=CC1CC=C)CC2=CC=CC=C2)CC=C
| 0.754506 | 5.64506 | 5.64506 | 5.24506 | 4.64506 |
S(=O)(=O)(N1CCC2=C1C=CC(=C2)C=3N=C(SC3)NC(=O)CC4=CC=CC=C4)C
| 0.695961 | 7.459605 | 4.059605 | 6.459605 | 7.459605 |
O=C1N(C(=O)C2=C3C1=CC=C(N4CCCCC4)C3=CC=C2)CC=C
| 0.64057 | 5.305701 | 5.305701 | 4.805701 | 4.405701 |
N1(N=C(C=2C=CC(=CC2)O)CC1C=3C(=CC(=CC3)OC)OC)C(=O)C
| 0.928213 | 7.382126 | 7.682126 | 7.382126 | 7.082126 |
ClC1=C(NC(=S)NC2=NC=CC=C2)C=CC=C1
| 0.812923 | 5.629232 | 5.429232 | 5.429232 | 5.429232 |
S(CC(=O)N(C1C(N(CCC)C(=O)NC1=O)=N)CCOC)CC(=O)NC2=CC(=CC=C2)C
| 0.455105 | 3.651049 | 1.451049 | 2.851049 | 1.351049 |
BrC1=CC=C(C=2N(NC(=O)C=3C=CC=NC3)C(=O)C4=C(N2)C=CC=C4)C=C1
| 0.548589 | 6.185893 | 4.685893 | 4.585893 | 3.985893 |
S(=O)(=O)(N1CCCC1)C2=CC(NC(=O)C=3C(SC)=NC=CC3)=CC=C2
| 0.810754 | 7.507542 | 6.307542 | 6.407542 | 6.407542 |
O(CC1=NC=2C(N1)=CC=CC2)C3=C(C=CC=C3C)C
| 0.770355 | 6.40355 | 6.40355 | 5.60355 | 5.00355 |
S(=O)(=O)(N1CCOCC1)C=2C=C(C(=CC2)C)C(OCC(=O)N(C(C)C)CC3=CC=CC=C3)=O
| 0.546284 | 5.162839 | 1.762839 | 4.062839 | 3.862839 |
S1C=C(C=2C[C@@H](OC(C2)C(OCC=C)=O)OCC3=CC=C(C=C3)CO)C=4C1=CC=CC4
| 0.404435 | 4.044351 | 1.844351 | 3.244351 | 2.844351 |
OC(CN1CCN(CC1)CC2=CC=CC=C2)CN3C=4C(C=5C3=CC=CC5)=CC=CC4
| 0.532318 | 5.523179 | 3.423179 | 4.523179 | 5.123179 |
O1CCN(CCCOC=2C(C3=CC=CC=C3)=CC=CC2)CC1
| 0.762279 | 6.222793 | 5.722793 | 5.522793 | 5.422793 |
S1C(NC(=O)CCCCCC)=NC(=C1C=2N=C(SC2)NC=3C(OC)=CC=C(OC)C3)C
| 0.329262 | 2.692616 | -0.207384 | 0.492616 | 0.392616 |
O1[C@@H](C=2C(CC=CC[C@@H](C1=O)C)=CC=CC2)C(=O)C[C@@H](O)CC(=O)C
| 0.656029 | 4.660295 | 5.360295 | 5.260295 | 3.960295 |
ClC1=CC(NC(=O)C=2N(N=CC2)CC)=CC=C1Cl
| 0.937748 | 7.177477 | 7.077477 | 6.577477 | 6.377477 |
S(C=1C=2CCCC2N=C3C1C=CC=C3)CC(=O)NC=4C=CC(F)=CC4
| 0.698257 | 6.782572 | 5.382572 | 5.682572 | 6.182572 |
ClC1=CC=C(C2N3N=CN=C3N=C(C2)C)C=C1
| 0.776332 | 5.763322 | 5.663322 | 5.463322 | 4.463322 |
ClC1=C(SC2=NC=NC=3ON=C(C23)C)C(Cl)=CC=C1
| 0.657096 | 4.270963 | 4.570963 | 4.070963 | 3.370963 |
FC=1C=CC(NC(=O)CN2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)=CC1
| 0.594081 | 5.540807 | 3.340807 | 5.840807 | 4.740807 |
S(=O)(=O)(NCC(OCC(=O)N1CC(CCC1)C)=O)C2=CC=3C(C=C2)=CC=CC3
| 0.742813 | 7.828128 | 5.928128 | 7.428128 | 6.528128 |
FC=1C=CC(NC(=O)CN2C(=O)C3=C(C=C2)C(OC)=CC=C3)=CC1
| 0.801856 | 7.718555 | 6.318555 | 6.418555 | 7.018555 |
S1C=2N=C3N(CCCCC3)C(=O)C2C(=C1C(=O)O)C
| 0.867553 | 6.475526 | 7.675526 | 6.775526 | 5.575526 |
S(C=1N(C(=NN1)CNC=2C=CC(OC)=CC2)C=3C(OC)=CC=CC3)CC#N
| 0.597672 | 3.376724 | 3.676724 | 3.776724 | 3.176724 |
OC=1C=C(C2=CC=C(OC)C=C2)C=C(O)C1
| 0.811067 | 6.310674 | 5.610674 | 5.310674 | 5.310674 |
S(=O)(=O)(NCCN1CCOCC1)C2=CC(N(=O)=O)=C(OC)C=C2
| 0.555417 | 3.254174 | 3.154174 | 2.754174 | 2.654174 |
O1C=2C(C=C(C1=O)C(OCC3=CC=C(N(=O)=O)C=C3)=O)=CC=CC2
| 0.316202 | 3.262019 | 2.462019 | 2.662019 | 2.562019 |
ClC1=C(OCC(=O)NC=2N(N=C(C2)C)CCC#N)C=CC(Cl)=C1
| 0.862867 | 7.028668 | 6.528668 | 6.228668 | 6.028668 |
O1C(C(=O)N(CC2=CC=3C(N=C2O)=CC=CC3)C4=C(C=C(C=C4)C)C)=CC=C1
| 0.547524 | 4.97524 | 5.57524 | 3.97524 | 3.57524 |
S1C=2N=CN(C(=O)C2C(C3=CC=CC=C3)=C1)CC(=O)NCC=4OC=CC4
| 0.589688 | 4.896882 | 2.796882 | 4.596882 | 3.796882 |
S1C(=NC=2C1=CC=CC2)CN3CC(N(CC3)CC=4C(OCC)=CC=CC4)CCO
| 0.611566 | 5.015659 | 4.215659 | 4.715659 | 4.115659 |
OC1[C@@H]([C@@H]2[C@H]3N(CC[C@@H]3C1)C(=O)CCC2)CC
| 0.755128 | 5.651285 | 5.251285 | 5.351285 | 4.651285 |
ClC=1C2=C3N=CN(C(O)=C3N=C2C=CC1)CC=4OC=CC4
| 0.614718 | 5.347179 | 5.047179 | 4.347179 | 4.547179 |
ClC1=CC=C(S(=O)(=O)NC2(C3C(=NC2=O)N(C(=O)NC3=O)C4=CC=C(OC)C=C4)C(F)(F)F)C=C1
| 0.608715 | 5.287146 | 2.487146 | 3.687146 | 4.387146 |
S1C(=NN=C1NC(=O)C2OCCC2)C(CCC)C
| 0.89191 | 6.719096 | 6.119096 | 5.919096 | 5.319096 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC=2C=CC(F)=CC2)C
| 0.918194 | 7.581938 | 7.581938 | 7.081938 | 7.281938 |
FC(F)(F)COC1=NC(NC(CC)C)=NC(OCC(F)(F)F)=N1
| 0.764337 | 5.043369 | 5.343369 | 5.143369 | 4.743369 |
BrC1=C(N(N=C1)CC)C(=O)NC=2C(=CC=C(C2)C(OC)=O)C(OC)=O
| 0.760895 | 6.008952 | 4.708952 | 5.208952 | 4.708952 |
ClC=1N=C(NCC=2OC=CC2)N=C(NCC=C)N1
| 0.780958 | 5.209585 | 5.609585 | 4.809585 | 4.909585 |
S1C=2N=CN(CC(=O)N3CCCCC3)C(=O)C2C(=C1C(=O)NC=4C=CC(F)=CC4)C
| 0.691863 | 7.318625 | 4.718625 | 6.618625 | 6.018625 |
S(C1=C(CCCC)C(=NC2=C1C=C(OC)C=C2)C)CCC(=O)O
| 0.722708 | 4.927078 | 4.127078 | 4.727078 | 4.527078 |
ClC=1C=CC(C=2N=C(ON2)CN(C(C)C)C(=O)C3=C(C=CC=C3)C)=CC1
| 0.650777 | 5.507768 | 5.307768 | 5.707768 | 4.407768 |
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