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
⌀ |
|---|---|---|---|---|---|
ClC=1C(OCC)=CC(S(=O)(=O)NCC=2SC=CC2)=CC1
| 0.883396 | 6.533956 | 6.133956 | 5.933956 | 5.933956 |
IC1=NN=C2NC=3C(NC(=O)C2=C1)=CC=CC3
| 0.724191 | 5.741906 | 5.541906 | 5.641906 | 4.041906 |
S1C(CN(CC=2C=3N(N=NN3)C4=C(C2)C=C(C=C4)C)C(=O)C=5OC=CC5)=CC=C1
| 0.441863 | 3.918631 | 1.018631 | 2.118631 | 2.718631 |
S1C(C(N(C2=CC=CC=C2)C1=S)=N)C(OC)=O
| 0.655565 | 2.955647 | 3.555647 | 3.255647 | 1.855647 |
O=C(NC(C1=CC(OC)=CC=C1)CN)C2=CC=C(C=3C=CN=CC3)C=C2
| 0.717825 | 6.878252 | 4.378252 | 5.878252 | 5.078252 |
S(C=1N(N)C(=NN1)C2=CC(OCC)=CC=C2)CC(=O)NC3=CC(=CC=C3OC)C
| 0.431811 | 3.818113 | 0.718113 | 2.918113 | 2.818113 |
S(=O)(=O)(N1CCC(CC1)C)C=2C(OC)=CC=C(C2)C
| 0.855625 | 6.056252 | 6.356252 | 6.456252 | 5.056252 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C=3C=CC=CC3)C(=O)NCC=4OC=CC4
| 0.57674 | 6.667403 | 3.767403 | 5.667403 | 5.567403 |
O=C1N(N(C(=C1C(C2=C(N(N(C2=O)C3=CC=CC=C3)C)C)CCC)C)C)C4=CC=CC=C4
| 0.460042 | 3.300424 | 0.300424 | 1.700424 | 2.800424 |
S1C=2C(=O)N(C(SCC(=O)NCC=3OC=CC3)=NC2C=C1)CC4=CC=CC=C4
| 0.371989 | 2.719887 | 1.519887 | 1.619887 | 1.819887 |
FC=1C=C(NC(=O)C2CCCN(C2)C3=NC=CC=N3)C(=CC1)C
| 0.946243 | 8.962428 | 8.362428 | 8.562428 | 8.662428 |
S(C=1N(C(=NN1)CNC=2C=CC(=CC2)C)CC)CC(=O)NCC3=CC=CC=C3
| 0.541531 | 4.615314 | 2.815314 | 4.315314 | 3.515314 |
O=C(NC1=C(C=CC(=C1)C)C)C2N(CCC2)C(=O)NC=3C=C(C=CC3)C(=O)C
| 0.783815 | 7.438147 | 4.138147 | 7.738147 | 6.138147 |
N1(C2=NC=3C(C=C2C#N)=CC(=CC3)C)CCN(CC=4N(N=NN4)CC5=CC=CC=C5)CC1
| 0.486804 | 5.268037 | 2.368037 | 3.968037 | 3.268037 |
S(=O)(=O)(N1C=2C(CCC1)=CC=CC2)C=3C=CC(=CC3)C(OCC(=O)NC4=NOC(=C4)C)=O
| 0.567752 | 6.577515 | 3.877515 | 7.177515 | 5.177515 |
ClC=1C=CC(C2=NN(C=3SC(=CC32)C(=O)NCC4OCCC4)C)=CC1
| 0.752788 | 7.327881 | 4.427881 | 5.927881 | 6.627881 |
ClC1=C2OC(=NC2=CC(=C1)C)NC=3C=CC(C4=NN(C=5N=CN=C(N)C54)C6CCC(OCCOC)CC6)=CC3
| 0.222443 | 3.124433 | 0.024433 | 3.624433 | 1.424433 |
FC(F)(F)C1(O)NC(=O)NC(C1C(OCC)=O)C2=CC=3OCOC3C=C2
| 0.684861 | 5.448613 | 5.448613 | 5.148613 | 3.948613 |
S(C=1N(C(=NN1)C2=C(O)C=CC=C2)C3=CC=C(C=C3)C)CC(=O)NC=4SC(=NN4)CC
| 0.406814 | 4.368139 | 1.268139 | 2.668139 | 2.568139 |
O(C(=O)C=1C(=C(NC1C)C(=O)COC(=O)C=2C(NC(=O)C=3OC=CC3)=CC=CC2)C)CC
| 0.405392 | 3.953918 | 1.953918 | 2.953918 | 3.153918 |
ClC=1C(=NC(S(=O)(=O)C)=NC1)C(OCC)=O
| 0.590282 | 2.30282 | 1.90282 | 2.40282 | 2.10282 |
OC1=C(C(C)(C)C)C=C(CN2CCN(CC2)CCC#N)C=C1C(C)(C)C
| 0.884151 | 6.741509 | 5.741509 | 6.141509 | 7.141509 |
O1C(=NN=C1C=2OC=CC2)C=3C=C(NC(=O)COC4=CC(=CC(=C4)C)C)C=CC3
| 0.51696 | 6.169603 | 2.969603 | 5.569603 | 5.469603 |
O(C1=CC=C(OC)C=C1)C(=O)C=2C=CN=CC2
| 0.598229 | 3.582286 | 2.982286 | 2.982286 | 2.682286 |
OC=1N(C(O)=C2C1C3CC2C=C3)CCCC(=O)N4CCN(C5=CC=CC=C5)CC4
| 0.765937 | 7.559371 | 5.359371 | 6.959371 | 6.859371 |
O1C(C2N(CCC=3C2=C(OC)C=4OCOC4C3)C)=C5C(=C1O)C(OC)=C(OC)C=C5
| 0.696326 | 4.76326 | 2.66326 | 3.06326 | 4.36326 |
OC=1N2N=C(C=C2N=C3C1CCCC3)C
| 0.707483 | 5.274834 | 4.174834 | 4.474834 | 4.174834 |
OC=1NC(=C2C1C=CC=C2)CC(=O)N
| 0.657392 | 4.373917 | 3.573917 | 3.373917 | 3.373917 |
S1C2=C(N(C(=C2)C(OC(C3=CC=C(OC)C=C3)C(=O)NC(CC)(C)C)=O)C)C=C1
| 0.580036 | 4.600362 | 3.200362 | 3.700362 | 3.600362 |
S(C=1N(C=2N=CC=CC2N1)CC3=CC=CC=C3)CC(=O)NCC=4OC=CC4
| 0.498564 | 4.085638 | 3.185638 | 3.185638 | 3.185638 |
S1C(=NN2C1=NN=C2)C3=CC(OCC)=C(OCC)C(OCC)=C3
| 0.661217 | 4.112169 | 3.612169 | 3.812169 | 3.912169 |
BrC1=CC=C(C=2ON=C(C2)C(=O)N(CC)CC)C=C1
| 0.863762 | 6.537621 | 6.037621 | 6.137621 | 6.137621 |
S(C1=NC(=CC(=C1C#N)C(F)(F)F)C=2OC=CC2)CC3=CC=NC=C3
| 0.617384 | 5.17384 | 3.57384 | 4.07384 | 4.07384 |
S(C=1N2C(=NC=3C2=CC=CC3)C4=C(N1)C=C(C=C4)C(=O)N5CCC(CC5)C(=O)N)CC#N
| 0.381924 | 4.019241 | 0.319241 | 3.319241 | 2.719241 |
ClC1=CC=2NC(=O)NC=3N=C(OCC(O)C(O)COC2C=C1)C(=NC3)C#N
| 0.521746 | 3.117461 | 1.317461 | 2.617461 | 2.117461 |
FC1=CC=C(N2C(=O)C(N(CC3=CC=C(OC)C=C3)C2=O)CC(=O)NCC)C=C1
| 0.726417 | 5.86417 | 4.86417 | 4.76417 | 4.36417 |
S1C(N2CCC(CC2)C(=O)NCCC=3C=C(OCC)C(OCC)=CC3)=NN=C1N4C=CC=C4
| 0.487646 | 4.076455 | 1.576455 | 3.676455 | 3.676455 |
BrC1=C2SC(=C(N)C2=C(Cl)C=C1)C(=O)N
| 0.850073 | 6.400733 | 5.100733 | 5.600733 | 4.400733 |
O(C(=O)C1=CC=C(NC=2N3N=CN=C3N=C(C2)C)C=C1)C
| 0.739962 | 5.999619 | 4.999619 | 5.399619 | 5.099619 |
O(C1=C(OC)C=C2N=C(O)C(=CC2=C1)CN(C3CCCC3)CC=4N(N=NN4)CCOC)C
| 0.506601 | 3.466007 | 2.166007 | 3.066007 | 2.966007 |
S(C=1N(N=NN1)C=2C=CC(=CC2)C(=O)N)CC3=CC=CC=C3
| 0.728749 | 6.28749 | 4.88749 | 5.28749 | 5.18749 |
FC(F)(F)C1N2N=C(C=C2NC(C1)C=3OC=CC3)C(=O)NC4CCCCCC4
| 0.744731 | 7.547314 | 4.247314 | 6.447314 | 5.547314 |
S(=O)(=O)(N(CC(=O)N1CCN(CC1)C2=NC=CC=C2)C)C3=CC=CC=C3
| 0.782172 | 7.021719 | 5.421719 | 5.821719 | 5.621719 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC=2C=C3SC(=NC3=CC2)C)C=4SC=CC4
| 0.696511 | 6.265112 | 3.465112 | 6.465112 | 5.565112 |
OC1=NC2=C(C=C1C(N3CCN(CC3)C4=CC=CC=C4)C=5N(N=NN5)CC6=CC=CC=C6)C=CC=C2C
| 0.381243 | 4.112433 | 0.312433 | 3.412433 | 3.512433 |
S1[C@H]2N(C(=O)[C@H]2NC(=O)CC=3SC=CC3)C(C(C1)=COC(=O)C)C(O)=O
| 0.425434 | 1.754336 | 0.754336 | 1.954336 | 1.254336 |
BrC=1OC(C(=O)NCCC(=O)NCC2=NC=CC=C2)=CC1
| 0.831454 | 6.614543 | 6.314543 | 6.314543 | 6.314543 |
N=1C2=C(CCC2)C(N)=C3C1C=CC=C3
| 0.681955 | 4.719554 | 4.019554 | 4.119554 | 4.119554 |
OC1=C(C(=CC=2NC(=C(C21)C)C(OCCCCC)=O)C)C(OC)O
| 0.409231 | 1.392311 | 0.592311 | 1.392311 | 0.992311 |
FC(F)(F)C=1N=C(N=C(C1)C2=CC=C(F)C=C2)N3N=CN=C3
| 0.683066 | 6.930659 | 5.730659 | 5.630659 | 4.930659 |
O(C=1C=C2C(N(C(=C2C(=O)C)C)C3=CC=C(N(C)C)C=C3)=CC1)CC(=O)N
| 0.681179 | 5.811792 | 3.811792 | 5.311792 | 5.711792 |
ClC1C(=NC=2C(O)=CC=CC2)C(=O)N(C3=CC=CC=C3)C1=O
| 0.684056 | 5.040556 | 6.140556 | 4.940556 | 3.840556 |
S=1(O)(O)=CC(N(C(=O)C23CC4CC(C2)CC(C3)C4)C)(CC1)C
| 0.766654 | 4.86654 | 4.06654 | 4.06654 | 3.86654 |
Cl/C(=C\CN1C2=C(N(C(=O)NC2=O)C)N=C1SC(CC)C(OCC)=O)/C
| 0.563351 | 2.533515 | 3.633515 | 2.433515 | 2.433515 |
O(CC(=O)C1=C(N(C(=C1)C)CCOC)C)C(=O)C2=C(N(N=C2C)CC3=CC=CC=C3)C
| 0.387892 | 3.478925 | 0.178925 | 1.978925 | 1.578925 |
O=C(N1CCN(C2=NC=CC=C2)CC1)C=3C=CC(=CC3)COC4=CC=C(C=C4)C(C)C
| 0.583042 | 6.330424 | 3.530424 | 5.530424 | 5.430424 |
S=1(O)(O)=CC2N(/C(/SC2C1)=N/C(=O)CCC)C3=CC=C(C=C3)CC
| 0.796844 | 6.068442 | 3.768442 | 4.468442 | 4.668442 |
O=C(NC=1C=CC(C2=NN(C=3N=CN=C(N)C32)C4CCC(N5CCN(CC5)C(=O)C)CC4)=CC1)C=6N(C=7C(C6)=CC=CC7)C
| 0.308837 | 6.288373 | 2.688373 | 3.988373 | 2.988373 |
FC(F)(F)C=1N=C(N2CCC(CC2)C)N=C(C1)C3=CC(OC)=CC=C3
| 0.821117 | 6.911171 | 5.511171 | 6.911171 | 6.911171 |
S1C(N(C2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C(=O)C1)C4=CC=C(OCC)C=C4
| 0.645354 | 4.853538 | 2.353538 | 3.553538 | 4.253538 |
FC(F)(F)C=1C=C2N(OCC(=O)NC=3OC(=NN3)C=4C=CC=CC4)N=NC2=CC1
| 0.544632 | 7.646317 | 4.246317 | 6.046317 | 5.546317 |
S(C=1N(C2=C(N(C(=O)NC2=O)C)N1)CCCCC)CCN3CCOCC3
| 0.543195 | 3.031948 | 2.531948 | 2.731948 | 1.931948 |
S(C1=C(C(=O)NC=2C=NC=CC2)C=CC=C1)CC(=O)NC=3C(=O)N(N(C3C)C)C4=CC=CC=C4
| 0.397356 | 4.973557 | 0.573557 | 3.773557 | 3.573557 |
ClC=1C=2N(C(SCC=3OC(=CC3)C(OC)=O)=NN2)C=C(Cl)C1
| 0.52316 | 3.2316 | 2.4316 | 3.6316 | 3.4316 |
S1C(N2CCN(CC2)C(C=3N(N=NN3)CC4=CC=CC=C4)C5=CC=CC=C5)=NC=6C1=CC=CC6
| 0.372217 | 3.822169 | 1.322169 | 2.922169 | 2.722169 |
S(C1=NC(O)=CC(O)=N1)CC=2C(=CC=CC2)C#N
| 0.647323 | 4.17323 | 3.97323 | 3.97323 | 3.67323 |
S1C2=C(N=C3N(C2=O)CCCCC3)C(=C1C)C(=O)NCCCN4CCOCC4
| 0.771087 | 6.610872 | 4.010872 | 6.510872 | 5.710872 |
S1C(NC(=O)C2=NOC(=C2)C)=C(C(C3=CC=CN=C3)=C1)C(OC)=O
| 0.731396 | 5.513963 | 5.113963 | 5.713963 | 4.813963 |
BrC1=CC=2C(O)(C(=O)N(C2C=C1)CC=C)CC(=O)C=3C(OC)=CC(OC)=CC3
| 0.521042 | 3.410423 | 3.810423 | 2.810423 | 2.910423 |
O1CCN(C=2N=C3C(=C(C2)C)C=C(NC(=O)C4=CC(OC)=CC=C4)C=C3)CC1
| 0.752056 | 7.92056 | 4.52056 | 7.12056 | 6.82056 |
S1C(NC=2C=CC(=CC2)C)=NC(C(=O)NCC=3OC=CC3)=C1
| 0.753147 | 7.031472 | 4.131472 | 5.831472 | 5.931472 |
S(C1=CC=C(C=C1)C)CCNC(=O)C(CO)(CO)CO
| 0.405684 | 1.256838 | 0.856838 | 0.956838 | 0.156838 |
O=C(NC1=C(C=C(N)C=C1)C)C=2C=CC=CC2
| 0.773494 | 6.934942 | 5.734942 | 5.634942 | 4.834942 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C=3OC=CC3)C(=O)NCCC(C)C
| 0.745804 | 7.158042 | 5.558042 | 6.158042 | 6.158042 |
S(C1=NC(=NC2=C1OC3=C2C=CC=C3)C)CCO
| 0.579345 | 2.893449 | 3.393449 | 2.793449 | 2.593449 |
O=C1N(C(=O)C2=C(C1C=NN3C=NN=C3)C=CC=C2)C4=CC=C(C=C4)C
| 0.539129 | 5.591287 | 1.791287 | 4.291287 | 3.391287 |
O1CCN(CCCNC(=O)CN2C=3C(N=C2)=CC=CC3)CC1
| 0.804708 | 6.447085 | 5.847085 | 5.447085 | 5.947085 |
O=C(NCCN(C)C)C1=C(C2=CC=CC=C2)C=CC=C1
| 0.903855 | 7.438552 | 6.338552 | 6.738552 | 6.638552 |
OC=1N(C(O)=CC1N2CCN(C=3C=CC(C(=O)C=4C=CN=CC4)=CC3)CC2)CC5=CC=CC=C5
| 0.43027 | 4.602702 | 2.002702 | 3.302702 | 3.102702 |
S1C(CC(=NC(=O)C=2C=CC=CC2)C(=O)N3CCCCCC3)=CC=C1
| 0.78007 | 6.200698 | 5.700698 | 5.300698 | 5.000698 |
S1C=2N=C(C=C(C2C(N)=C1S(=O)(=O)C)C3=CC=CC=C3)C=4SC=CC4
| 0.55485 | 4.3485 | 1.8485 | 3.0485 | 3.0485 |
S(=O)(=O)(N1CCN(CC1)C=2N=CC=CN2)C3=CC=4CCCN(C4C=C3)C(=O)CC
| 0.755145 | 6.751451 | 4.551451 | 6.951451 | 5.851451 |
O=C(NCC=1OC=CC1)C=2C3=NC=4C(N=C3N(C2N)CCC=5C=C(OC)C(OC)=CC5)=CC=CC4
| 0.35182 | 3.618196 | -0.181804 | 2.218196 | 3.018196 |
C1(C2=NNC(=C2C3=NC=NC=C3)C4=C(C=C(C=C4)Cl)F)CCN(C(C=O)O)CC1
| 0.621829 | 5.41829 | 2.41829 | 6.31829 | 4.31829 |
ClC1=CC=C(N2C(N3C(C2=O)CCC3)C4=C(OC)C=C(OC)C(OC)=C4)C=C1
| 0.759325 | 4.693246 | 2.993246 | 3.993246 | 4.693246 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC=2SC3=C(N2)C=CC(=C3)C)C4=CC=5OC(=O)N(C5C=C4)C
| 0.474121 | 6.441209 | 2.141209 | 4.641209 | 4.541209 |
O1C(COC1(C)C)CN2C=C(C(=O)NC2=O)C
| 0.78913 | 5.291298 | 5.291298 | 5.091298 | 4.691298 |
OC=1NC=C2NC=3C(NC(C21)C4=CC=CC=C4)=CC=CC3
| 0.543923 | 3.639226 | 4.939226 | 4.239226 | 2.739226 |
[C@H]1(O[C@@H]([C@H]([C@H]1O)O)CO)N2C3=NC(=NC(=C3N=C2)N)Cl
| 0.500416 | 2.204164 | 2.604164 | 2.504164 | 2.004164 |
O1C=2C(C=C(C1=O)C(OCC)=O)=CC=C(OCC(OCC)=O)C2
| 0.592689 | 4.626894 | 3.426894 | 3.426894 | 3.326894 |
S1C(SCC(OCC)=O)=NN(C1=S)C
| 0.463513 | -0.164866 | 0.035134 | -0.164866 | 0.035134 |
O=C(NC1=CC=CN=C1)C2=C3N(N=C2)C=CC=N3
| 0.732805 | 6.028047 | 4.728047 | 4.828047 | 5.028047 |
S(C=1SN=C(SC)N1)CC(=O)N2C=3C(CCC2)=CC=CC3
| 0.80093 | 6.109304 | 5.809304 | 6.109304 | 5.609304 |
S1C(=NC(C2=NC=CC=C2)=C1)NC(=O)C=3N(C=CC3)C
| 0.804207 | 6.342073 | 6.542073 | 6.442073 | 5.742073 |
S(=O)(=O)(N1CCCCCC1)NC2=CC3=C(N=C2)C=CC=C3
| 0.948157 | 8.38157 | 8.48157 | 8.28157 | 8.68157 |
S(=O)(=O)(N(CC)CC)C1=CC2=C(OC(=C2C)C(=O)NCC=C)C=C1
| 0.778753 | 5.887531 | 4.987531 | 5.687531 | 4.687531 |
O(C1=CC(C=2C3=C(N(C2)C4CCC(N5CCCC5)CC4)N=CN=C3N)=CC=C1)CC6=CC=CC=C6
| 0.385818 | 5.758179 | 1.358179 | 4.158179 | 4.158179 |
BrC1=C(OCCN(CC)CC)C=2SC=3N=C4N(CCC4)C(=O)C3C2C=C1
| 0.585411 | 3.854115 | 3.254115 | 3.454115 | 3.554115 |
O(C(=O)C=1N(C(=O)N(C1C)C(=O)C=2OC=CC2)C(=O)C=3OC=CC3)CC
| 0.652108 | 4.42108 | 2.72108 | 3.72108 | 3.52108 |
C1CCOC=2N=C(C=NC2C#N)NC(NC=3C=C(C(=CC3OCC1)OCC(CO)O)Cl)=O
| 0.533114 | 3.031142 | 0.931142 | 1.931142 | 3.131142 |
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