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=1C=CC(NC(=O)CN2N=CC3=C2C=CC=C3)=CC1)CC
| 0.786712 | 6.467122 | 5.667122 | 6.267122 | 6.167122 |
O1N=C(N=C1C2=CC(=C(N(=O)=O)C=C2)C)C=3C=CN=CC3
| 0.54093 | 4.509303 | 4.409303 | 3.809303 | 3.509303 |
ClC=1C(N2CCOCC2)=CC=C(NC(=O)CSC=3N(N=NN3)C4=CC=C(F)C=C4)C1
| 0.579945 | 6.999445 | 2.799445 | 5.699445 | 4.999445 |
O1[C@H](OCCCCO)C[C@H](C=2C(=O)C3=C(OC2)C=CC=C3)C=C1C(=O)NC=4C=CC=CC4
| 0.520421 | 5.804208 | 1.504208 | 4.704208 | 4.804208 |
O1C(=NC(=C1NCC=2OC=CC2)C#N)C3=C(C=CC=C3)C
| 0.787199 | 6.571986 | 6.171986 | 6.071986 | 5.071986 |
O1[C@@H]([C@]2(C[C@@H](C(=O)N(C2=C[C@@H]1C(C)(C)C)CC3=CC=CC=C3)CC(=O)NCCCOCCCC)C(OC)=O)C
| 0.30591 | 0.259105 | -1.140895 | -0.740895 | 0.459105 |
O1[C@@H](CC2=NNC(O)=C2[C@@H]1C3=CC=4C(C=C3)=CC=CC4)CCCC
| 0.743851 | 7.238515 | 7.038515 | 5.738515 | 5.838515 |
S1C(C2=NC=3N(N=C(N3)C(=O)NCCC4=CC=CC=C4)C(=C2)C(F)(F)F)=CC=C1
| 0.535579 | 5.655792 | 2.755792 | 5.255792 | 4.655792 |
S1(=O)(=O)N(C(=O)C2=C1C=CC=C2)CC(=O)NC=3N=C(C=CC3)C
| 0.910604 | 9.006044 | 7.906044 | 8.606044 | 7.706044 |
O=C(NC1=C2C3=C(CCC3=CC=C2)C=C1)C=4C=CC(OC)=CC4
| 0.787256 | 8.472563 | 7.572563 | 7.072563 | 6.972563 |
S(C1=NN2C(=NN=C2C=C1)C=3C=CC(OC)=CC3)CC4=CC=CC=C4
| 0.508486 | 5.584865 | 2.484865 | 4.684865 | 3.884865 |
ClC1=CC=2C(=C3C=CC=C3NC2C=C1)C(O)O
| 0.579349 | 4.393489 | 3.393489 | 4.093489 | 3.193489 |
FC=1C(N2N=CC(CN3CCC(CC3)(CC4=CC=CC=C4)CO)=C2)=CC=CC1
| 0.707746 | 6.777461 | 5.077461 | 5.977461 | 6.177461 |
FC(F)(F)C=1N(CC(=O)N2CCN(CC2)C)C=3C(N1)=CC=CC3
| 0.845422 | 7.054222 | 6.854222 | 6.854222 | 5.454222 |
S(O)(=O)(=NN(C=1N(N=C(C1C#N)C(F)(F)F)C)C)C
| 0.828496 | 4.984955 | 5.084955 | 5.084955 | 4.984955 |
S1C=2N(C(=C1)C)C(=O)CC(N2)=COC(=O)C3=CC=C(NC(=O)C=4C=C(C=CC4)C)C=C3
| 0.568829 | 6.988288 | 4.088288 | 6.988288 | 4.888288 |
ClC1=CC=C(C2NC(=S)N=C\3C2CCC/C3=C\C4=CC=C(Cl)C=C4)C=C1
| 0.602019 | 6.220193 | 3.420193 | 4.020193 | 4.720193 |
S1/C(/C(=O)N(NC(=O)C=2OC=CC2)C1=S)=C/C3=CC=CN=C3
| 0.686479 | 4.364791 | 2.664791 | 5.264791 | 3.964791 |
C1([C@@H]2CN(C[C@H]2C(NC3=CC=C(C=C3)Cl)=O)C)=CC=C(/C=C/C(NC4=C(C=CC=C4)N)=O)C=C1
| 0.35151 | 4.915099 | 1.315099 | 4.915099 | 2.615099 |
S(=O)(=O)(N1C2CC(CC(C2)(C)C)(C1)C)C=3C=C(C=CC3)C(OCC(=O)N)=O
| 0.767983 | 6.579829 | 5.679829 | 6.579829 | 5.679829 |
N1(C([C@@H](N)C(CC)C)=O)N(C(NC2=CC=C(C(F)(F)F)C=C2)=O)CCC1
| 0.852631 | 7.426315 | 7.626315 | 6.626315 | 5.926315 |
BrC=1OC(=CC1)C(=O)N/N=C\C=2SC(CC)=CC2
| 0.690851 | 4.508509 | 4.408509 | 4.208509 | 3.908509 |
OC=1N(C2CCN(C(C=3N(N=NN3)C4CCCCC4)CCC5=CC=CC=C5)CC2)C6=C(N1)C=CC=C6
| 0.385109 | 5.251092 | 0.751092 | 3.151092 | 2.451092 |
O=C(NC1CCN(CC1)CC(=O)NC2=C(OCC)C=CC=C2)C3=C(C=CC=C3)C
| 0.755178 | 6.951785 | 3.951785 | 6.651785 | 6.351785 |
S=C(N1CCC(NC(=O)C=2OC=CC2)CC1)NC=3C=CC(OCC)=CC3
| 0.784418 | 6.344183 | 4.244183 | 6.144183 | 5.544183 |
BrC=1C=C(CN2CCCN(CC2)C)C(OC)=CC1OC
| 0.839137 | 5.39137 | 5.39137 | 5.29137 | 4.69137 |
O(CC1CCCCC1)C=2C=3N(C(N(C(=O)CCCC)C)=C(N3)CC)C=CC2
| 0.655231 | 5.352312 | 4.052312 | 4.452312 | 4.352312 |
ClC1=CC=2N=C(SCC(=O)NC3C=4C(CCC3)=CC=CC4)NC2C=C1
| 0.663561 | 6.735611 | 5.835611 | 6.335611 | 4.935611 |
O=C(NCC1N(CCC1)CC)C(=O)NC(C)C
| 0.686868 | 3.66868 | 3.76868 | 3.56868 | 3.06868 |
S(C=1N(C(=O)C=2C(N1)=CC(C(=O)NC3CCCC3)=CC2)CC4=CC=CC=C4)CC5=CC=C(C=C5)C
| 0.269812 | 3.298119 | -0.401881 | 3.298119 | 2.998119 |
ClC=1C=C2N(C3=CC=C(F)C=C3)C=C(C(=O)C2=CC1F)C(O)=O
| 0.777808 | 7.378077 | 5.978077 | 6.078077 | 5.578077 |
OC=1N(C(O)=C2C3CC(C21)CC3)C4=C(C=CC=C4)C(O)=O
| 0.791874 | 6.01874 | 6.21874 | 6.21874 | 4.91874 |
O1CCN(CC1)C2=NC=NC=3C2=CC(C4=C(ON=C4C)C)=CC3
| 0.724971 | 6.149708 | 5.049708 | 4.549708 | 5.249708 |
O1CCN(C(=O)C=2N=C3N(C2CNC4CCCC=5C4=CC=CC5)C=CC=C3C)CC1
| 0.725062 | 7.150619 | 4.950619 | 7.050619 | 5.850619 |
S([C@]1([C@H](N(C(=O)C1)C(=O)/C=C/C2=CC=CC=C2)C3=CC=C(OC)C=C3)C(=O)N4CCCC4)C5=CC=C(OC)C=C5
| 0.347436 | 3.274359 | -0.225641 | 1.374359 | 1.874359 |
C=1(OC)C=CC(C=2N=C(NN=C3CCCCC3)SC2)=CC1
| 0.842621 | 7.026207 | 5.626207 | 6.826207 | 6.226207 |
S(=O)(=O)(NC=1N=CC=CN1)C=2C=CC(NC(=O)C34CC5CC(C3)CC(C4)C5)=CC2
| 0.783449 | 8.334486 | 6.034486 | 7.834486 | 7.234486 |
FC=1C=C(C(OC(CN(CC2=CC=CC=C2)C)C)=O)C=CC1
| 0.764813 | 6.248134 | 6.348134 | 5.648134 | 5.348134 |
O=C1N(CC(C)C)C(=N)C(N(CCOC)C(=O)C=2C=CC(N3C(=O)C=4C(C3=O)=CC=CC4)=CC2)C(=O)N1
| 0.526945 | 5.969451 | 0.969451 | 3.069451 | 2.669451 |
C1(N(C(CC(=N1)[C@@H]2[C@@H](C2)C3=CC(=CC=C3)C=4C=CC=CC4)=O)C)=N
| 0.921838 | 8.618379 | 8.518379 | 8.718379 | 7.518379 |
S(=O)(=O)(N1C(SCC1)C)C2=CC=3C(C=C2)=CC=CC3
| 0.854122 | 6.441216 | 7.441216 | 6.941216 | 6.541216 |
ClC1=CC=C(CNC(=O)CN(CC)C(=O)CC2=CC=C(OC)C=C2)C=C1
| 0.772144 | 6.421439 | 4.921439 | 5.621439 | 5.821439 |
OC=1N(C=C(C1)C(O)NC2=CC(=CC=C2)C(=O)C)CCC3=CC(OC)=C(OC)C=C3
| 0.367436 | 3.574357 | 1.474357 | 2.474357 | 2.074357 |
BrC1(Br)C(C1)(C)C(=O)N/N=C/C=2OC(N(=O)=O)=CC2
| 0.366848 | 1.568479 | 1.368479 | 0.368479 | 0.368479 |
S1C(N(CCN(CC)CC)C(=O)CN2C(=O)C=3C(C2=O)=CC=CC3)=NC=4C1=CC=5OCOC5C4
| 0.457824 | 3.278242 | 0.778242 | 2.978242 | 2.778242 |
ClC1=CC(=C(OC2=C(N(=O)=O)C=C(C=C2)C(=O)N)C=C1)C
| 0.69088 | 5.308805 | 5.208805 | 5.408805 | 4.308805 |
S1C(C2=CC(=NC(O)=C2C#N)C=3SC=CC3)=CC=C1
| 0.769889 | 5.898891 | 5.698891 | 4.698891 | 3.998891 |
O1C(CN2C(CC(=O)NCCCN3N=CC=C3)C(=O)NCC2)=CC=C1C
| 0.676474 | 5.064743 | 4.564743 | 5.164743 | 4.364743 |
O(C1=C(N=C2C3=C(NC2=O)C=CC=C3)C=C(OC)C=C1)C
| 0.941288 | 6.91288 | 7.61288 | 7.71288 | 6.11288 |
ClC1=CC=C(CN2C(=O)C(C(=O)NC=3C=CC(CCCC)=CC3)=CC=C2)C=C1
| 0.602402 | 6.624015 | 2.824015 | 5.124015 | 4.324015 |
ClC=1C=C(NC(=O)C2=CC=3N=C(SC3C=C2)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)C=CC1F
| 0.394525 | 3.945252 | 1.145252 | 3.545252 | 2.145252 |
O1C2=C(C(=C1C)C(=O)C3=C(OC)C=CC(OC)=C3)C(N(=O)=O)=C(O)C(N(=O)=O)=C2
| 0.37011 | 2.001105 | 1.601105 | 1.701105 | 1.001105 |
S(=O)(=O)(NCC(C)C)C1=CC(=C(OCC(=O)N2CCOCC2)C=C1)C
| 0.778696 | 6.286956 | 5.486956 | 5.986956 | 5.886956 |
S(C=1N(C(=O)C2=C(N1)C=CC=C2)CC=C)CC=3NC=4C(C(=O)N3)=CC=CC4
| 0.328818 | 3.088179 | 2.288179 | 2.688179 | 2.288179 |
S(=O)(=O)(N1CC2N(CCC2CC1)C(=O)[C@@H](NC(=O)[C@@H](NC(OC(C)(C)C)=O)CC3=CC=CC=C3)C(C)C)C4=CC=CC=C4
| 0.446245 | 4.862453 | 0.162453 | 2.462453 | 2.862453 |
S(=O)(=O)(NC=1N=CC=CN1)C=2C=CC(NC(NC(=O)CC)(C(F)(F)F)C(OCC)=O)=CC2
| 0.369885 | 1.998849 | 0.098849 | 2.298849 | 0.598849 |
O1C2(OCC1)C=3C(N(C2=O)CCC#N)=CC=CC3
| 0.782414 | 5.224145 | 5.224145 | 5.124145 | 4.624145 |
O(C(=O)C1C(CC=CC1)C(=O)NCCC2=CC(OCC)=C(OCC)C=C2)C(C)C
| 0.47653 | 3.065296 | 2.265296 | 2.965296 | 2.165296 |
S(=O)(=O)(N(CC)CC)C=1C=CC(NC(=O)C2OCCC2)=CC1
| 0.86523 | 6.352297 | 5.152297 | 5.952297 | 5.352297 |
O=C(N[C@H](C1=CC=CC=C1)C(=O)NC2=CC(=C(C=C2)C)C)[C@H]3NCC=4C(C3)=CC=CC4
| 0.595678 | 7.356779 | 2.856779 | 6.656779 | 5.656779 |
BrC1=C(NC(=O)CSC=2NN=CN2)C=CC(N(=O)=O)=C1
| 0.481226 | 3.012256 | 2.612256 | 2.412256 | 2.212256 |
FC=1C=CC(NC(=O)C(CC(=O)N2CCCC=3C2=CC=CC3)C(=O)C)=CC1
| 0.823414 | 8.434141 | 7.034141 | 8.234141 | 7.234141 |
FC(F)(F)C1(NC(=O)C2=C(OC)C=CC=C2)C3C(=NC1=O)N(C(=O)NC3=O)C4=CC=CC=C4
| 0.72441 | 6.3441 | 4.3441 | 4.5441 | 5.3441 |
ClC1=CC(N=S(O)(O)=C2C(N=C3SC=CN3C2=O)=C)=C(O)C=C1
| 0.519329 | 1.093291 | 1.293291 | 3.093291 | 1.293291 |
S=C(N(CC1=CC2=C(N=C1O)C=C3OCCOC3=C2)CCN(C)C)NCCOC
| 0.488874 | 2.388742 | 1.788742 | 1.788742 | 2.088742 |
O=C1NC(CC2=C1C=CC=C2)(CC)CC
| 0.785906 | 6.359063 | 5.359063 | 5.259063 | 4.459063 |
C=1(C(O)=O)C(OCC(O)=O)=CC=C(CC(NC([C@@H](NC(OC(C)(C)C)=O)CC=2C=CC=CC2)=O)C(=O)NCCCCC)C1
| 0.180911 | 1.609114 | -1.790886 | 1.009114 | -0.190886 |
ClC1=CC=C(S(=O)(=O)CCSC=2N=CC(=CC2)C(F)(F)F)C=C1
| 0.723529 | 5.435286 | 5.635286 | 5.735286 | 4.935286 |
S1C(CC(=O)N=C1N/N=C(/CCC2=CC=3OCOC3C=C2)\C)C(=O)NC=4C(F)=CC=CC4
| 0.50988 | 6.298795 | 2.898795 | 5.198795 | 5.898795 |
S(=O)(=O)(N1CCN(CC1)C(=S)NC=2C=CC(C(C)C)=CC2)C3=CC=CC=C3
| 0.791979 | 7.819788 | 5.219788 | 6.119788 | 5.919788 |
C1=C(C=C(NC(CCCN)=O)C=C1)S(=O)(=O)N
| 0.688722 | 4.587219 | 3.487219 | 3.587219 | 3.487219 |
ClC=1C=C([C@@H]2N(S(=O)(=O)C3=CC=C(Cl)C=C3)[C@@H](C=CC2C(O)=O)C4=CC=C(OC)C=C4)C=CC1
| 0.420702 | 2.90702 | 0.80702 | 0.80702 | 2.30702 |
FC(F)OC=1C=CC(NC(=O)C2C3OC(C2C(=O)O)CC3)=CC1
| 0.865039 | 7.450386 | 7.250386 | 7.150386 | 6.150386 |
O1C(CCC1)CNC(=O)C=2C=3C(N=C(C2)C=4C=CC(OC)=CC4)=CC=CC3
| 0.74954 | 7.995398 | 5.195398 | 7.195398 | 7.295398 |
S(C=1N(N=NN1)CC2=CC=CC=C2)CC(=O)NC=3SC(=C(N3)C)C
| 0.680004 | 6.300036 | 6.200036 | 5.400036 | 4.400036 |
O=C(NCCCNCCCCN(C)C)/C=N\O
| 0.216717 | -1.632828 | -2.232828 | -2.132828 | -2.232828 |
ClC1=CC=C(C=2ON=C(C(=O)NCC3=CC=C(C=C3)C)C2)C=C1
| 0.780083 | 7.600832 | 6.100832 | 7.000832 | 6.900832 |
ClC1=CC(OC)=C(OC(=O)C=2C3=C(C(=O)N(C2)C=4C(OC)=CC=CC4)C=CC=C3)C=C1
| 0.32992 | 2.599203 | 1.399203 | 1.499203 | 1.599203 |
O=C1C2(C(C(=C2C)C)(C(=C1)C)C)C
| 0.518578 | 1.885779 | 1.685779 | 1.785779 | 0.385779 |
O=C1N(CC2=CC=C(OC)C=C2)C(=O)C=3NC=NC3N1C4=CC=C(C=C4)C
| 0.603603 | 5.036034 | 2.736034 | 3.936034 | 3.736034 |
BrC1=CC2=C(N(C(=O)C3CC3)CC2)C(S(=O)(=O)NC=4C=C(OC)C(OC)=CC4)=C1
| 0.682326 | 5.323256 | 2.423256 | 5.023256 | 5.223256 |
ClC1=C(S(=O)(=O)NCCC=2CCCCC2)C(Cl)=CC=C1
| 0.821966 | 6.819656 | 6.619656 | 5.919656 | 5.919656 |
O=C1N2[C@@]([C@H](C[C@@H]1CC(=O)NCCC=3N=CC=CC3)C(=O)N(C(C)C)C(C)C)(C=4NC5=C(C4CC2)C=CC(=C5)CCC(=O)N(C)C)C
| 0.324989 | 1.949893 | -0.850107 | 0.649893 | 1.449893 |
O=N(=O)C=1C=CC(N/N=C/C=2C(=NN(C2)C3=CC=CC=C3)C=4C=CC=CC4)=CC1
| 0.291659 | 3.716594 | -0.083406 | 3.616594 | 2.116594 |
ClC1=CC=C(NC(=O)C(OC(=O)CC=2C(F)=CC=CC2)C)N=C1
| 0.852234 | 7.522342 | 6.822342 | 6.422342 | 6.622342 |
O=C(N1CCCC1)C(=O)NN=CC=2C=C(OC)C(O)=CC2
| 0.481036 | 3.110357 | 2.110357 | 2.810357 | 2.110357 |
O=C(NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2)C3=C(C(N(=O)=O)=CC=C3)C
| 0.509354 | 6.793544 | 2.393544 | 4.793544 | 5.193544 |
O1C2=C(N(C(=O)N(CC3=CC=4OCOC4C=C3)C2=O)CC(=O)NC=5C(=CC=C(C5)C)C)C=6C1=CC=CC6
| 0.394461 | 4.344614 | 1.544614 | 4.044614 | 3.644614 |
O=C(N1CCN(CC1)CC2=CC=CC=C2)C(=O)C=3C=4C(NC3)=CC=CC4
| 0.58312 | 5.931199 | 4.131199 | 5.031199 | 4.831199 |
S(C1=NC=2OC(=CC2C(=N1)C)C)C
| 0.51633 | 1.763296 | 1.363296 | 1.363296 | 1.163296 |
S=C(N(CC1=CC=C(C=C1)C)CC2=NC=CC=C2)NC3=C(OC)C=CC=C3
| 0.624832 | 4.648318 | 4.648318 | 4.448318 | 3.648318 |
O1[C@@H]([C@]2(C[C@@H](C(=O)N(C2=C[C@@H]1COCC3=CC=CC=C3)CCC4=CC(OC)=C(OC)C=C4)CC(=O)NCCCN5CCCC5=O)C(OC)=O)C
| 0.206977 | 1.969769 | -2.430231 | -0.030231 | 0.169769 |
O=C1N(CCC1)CCCNC(=O)NC=2C=CC(CC)=CC2
| 0.789879 | 6.698785 | 5.898785 | 5.498785 | 5.498785 |
S(=O)(=O)(N(CCC)C1=CC=C(C(C)C)C=C1)C2=CC=3CCN(C3C=C2)C(=O)CC
| 0.658952 | 5.389515 | 4.489515 | 5.389515 | 4.289515 |
S(=O)(=O)(N(C[C@H]1OCCCC[C@@H](OC=2C(C(=O)N(C[C@H]1C)[C@@H](CO)C)=CC(NC(=O)CCCCCC(OCC)=O)=CC2)C)C)C3=CC=C(C=C3)C
| 0.187946 | -0.320542 | -1.920542 | -0.720542 | -0.620542 |
O1C(C=2ON=C(N2)C3=CC=CN=C3)=CC=C1
| 0.653448 | 4.434484 | 3.634484 | 4.034484 | 4.034484 |
S(=O)(=O)(NC1=CC(OC)=CC=C1)C2=CC=3C(=O)C(C(=O)NC4CCCCC4)=CNC3C=C2
| 0.526617 | 5.266174 | 2.166174 | 5.766174 | 4.466174 |
S=C(NC1CCCCC1)NC=2C=CC(SC(F)F)=CC2
| 0.625038 | 4.65038 | 4.05038 | 3.85038 | 3.85038 |
OC=1N(CC(C)C)C2=C(C1NC(=O)C)C=CC=C2
| 0.874401 | 6.044013 | 6.744013 | 6.344013 | 5.644013 |
O=C(N1CC(CCC1)C(=O)NC2=CC=C(C=C2)CC(=O)NC=3C=C(C(=O)N(C4CCC4)C)C=CC3)C5CC5
| 0.552413 | 5.924127 | 3.024127 | 6.724127 | 4.924127 |
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