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
⌀ |
|---|---|---|---|---|---|
S1C2=C(C(C=3C=CC(F)=CC3)=CN=C2)C=C1C(=O)N
| 0.778458 | 7.184582 | 5.984582 | 5.484582 | 4.684582 |
N1(CCC=2C(C1)=CC=CC2)C3=NC=NC=4N(N=NC34)CC5=CC=CC=C5
| 0.572895 | 6.328949 | 2.728949 | 5.028949 | 5.528949 |
N1(C=2C(=CC=C(C2)C3=CC=NC=C3)C(C(=C1)C(=O)N)=O)C4=C(C=C(C=C4)O)C
| 0.577825 | 6.97825 | 3.37825 | 4.17825 | 4.97825 |
S(=O)(=O)(NC(C(=O)N1CCC(CC1)C)C2=CC=CC=C2)C=3C4=NSN=C4C=CC3
| 0.671822 | 5.418222 | 5.518222 | 5.218222 | 4.518222 |
O1CCN(C2=NC=3C(C(=C2)C)=CC(NC(=O)CCC(=O)NCCCC)=CC3)CC1
| 0.668071 | 6.38071 | 3.38071 | 6.18071 | 5.08071 |
C1(=C(C2=NC=CN=C2N1)CCCC)C3=CC=C(C=C3)OC
| 0.769344 | 6.393442 | 5.893442 | 4.993442 | 5.393442 |
S1C2=NC(=NC(N)=C2C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1)N
| 0.41126 | 5.512597 | 1.512597 | 4.012597 | 3.412597 |
S(=O)(=O)(N1CCC(CC1)C(=O)N2CCN(CC2)C3=NC=CC=C3)C4=C5N=CC=CC5=CC=C4
| 0.588101 | 6.581008 | 3.181008 | 5.681008 | 6.381008 |
C(C=1C=CC(=CC1)OCCCCCOC2=CC=C(C(=N)N)C=C2)(=N)N
| 0.301958 | 1.719578 | 0.419578 | 1.319578 | 0.719578 |
OC=1N(C2=CC=C(OCC)C=C2)C=C(C1)C(O)NCC=3C=C(C=CC3)C
| 0.567733 | 5.177326 | 3.377326 | 4.477326 | 4.177326 |
FC1=CC=C(C=2N=C3N(C2C=4N=C(N=CC4)NCC(CO)(C)C)C=CN=C3CC5CC5)C=C1
| 0.417757 | 4.077573 | 0.277573 | 3.077573 | 2.777573 |
C=1C=2C=CC=CC2N=CC1C=3C=C(C=CN3)C4=CC=5C(=O)NCCC5N4
| 0.585844 | 7.058439 | 3.858439 | 6.958439 | 5.758439 |
C(=O)(NC1=CC=C(C2=NSC3=NC=NC(=C32)N)C=C1)NC4=CC(=CC=C4F)C
| 0.476687 | 5.766871 | 1.966871 | 4.466871 | 4.066871 |
ClC1=CC=C(N2CCN(CC2)C(=O)CC(CC3=NC4=C(S(=O)(=O)N3)C=CC=C4)(C)C)C=C1
| 0.713787 | 8.937871 | 3.937871 | 7.337871 | 6.737871 |
S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)C)C=2C3=NSN=C3C=CC2
| 0.817908 | 6.179083 | 6.679083 | 5.479083 | 5.479083 |
S(=O)(=O)(NC(C(C)C)C(=O)NCC1=CC=C(F)C=C1)C2=CC=3CCN(C3C=C2)C(=O)CC
| 0.631975 | 5.919753 | 2.219753 | 5.119753 | 5.319753 |
FC(F)(F)C=1N=C(N2CCOCC2)N=C(C3=CC(OC)=C(OC)C=C3)C1
| 0.825887 | 6.458869 | 6.158869 | 6.958869 | 6.058869 |
ClC1=CC=C(N2C(=O)C3=C(N=C2SCC(=O)C=4OC=CC4)C=CC=C3)C=C1
| 0.27986 | 1.498596 | 1.598596 | 1.898596 | 1.598596 |
S(C=1N(N)C(=NN1)C2=CC(OC)=C(OC)C=C2)CC(=O)NC3=CC(=CC=C3OC)C
| 0.41506 | 3.350595 | 0.150595 | 2.650595 | 1.250595 |
S1C=2C(C(C=3C=CC(NC(=O)NC4=CC=C(OC)C=C4)=CC3)=C1)=C(N=CC2C5=CN(N=C5)CC(O)(C)C)N
| 0.210392 | 3.703916 | -1.096084 | 1.303916 | -0.296084 |
C1(NC=2C(C(=O)O)=CC=CC2)=C(C(C)=CC=C1Cl)Cl
| 0.859404 | 7.194045 | 6.894045 | 6.394045 | 5.994045 |
S1C=2N(C(=C(N2)C3=CC=C(F)C=C3)C=4C=C5N(C(=NC5=CC4)N)CC(C)C)C=C1
| 0.432018 | 4.120183 | 1.320183 | 2.620183 | 2.620183 |
O(C=1C=C2CC(N=C(C2=CC1O)CC(OCC)=O)(C)C)C
| 0.865324 | 6.253239 | 6.553239 | 6.253239 | 4.753239 |
O1N=C(C2=CC(OC)=CC=C2)C=C1C(O)NC3=CC(OC)=C(OC)C=C3
| 0.626938 | 5.369379 | 3.969379 | 5.169379 | 4.269379 |
O1C(CCC1)CN2N=NN=C2CN(CC3=CC4=C(N=C3O)C(=CC(=C4)C)C)CC=5C(OC)=CC=CC5
| 0.378408 | 3.784083 | -0.315917 | 2.884083 | 2.984083 |
O1C2=C(N(CCC(=O)NCC3=CC=CN=C3)C(=O)C1)C=C(C=C2)C
| 0.910119 | 8.801186 | 7.601186 | 8.401186 | 7.601186 |
O1C=2C=C(C=3N(C(NCC4=CC=CC=C4)=NC3)C)C=CC2OC1
| 0.802041 | 7.820414 | 6.220414 | 6.820414 | 6.920414 |
O1N=C(C(=C1C)C(=O)NCCC=2C=3C(NC2)=CC=CC3)C=4C=CC=CC4
| 0.571845 | 6.018452 | 4.418452 | 6.018452 | 4.918452 |
O=C(NC1CCCC1)C(N(C2=CC=CC=C2)C(=O)C3=NC=CC=C3)(CC)C
| 0.842831 | 6.528312 | 6.628312 | 6.728312 | 5.128312 |
S1C(=C(N(C1=O)CC)C)C2=NC(=NC=C2)NC3=CC(OC)=CC=C3
| 0.768986 | 6.989864 | 4.189864 | 6.189864 | 5.089864 |
O1C2=NC=NC(N)=C2C(C3=CC=C(NC(=O)NC4=CC=C(C=C4)C)C=C3)=C1
| 0.501775 | 6.41775 | 2.31775 | 5.31775 | 3.61775 |
O1C2(OCC1)CCN(C=3N4N=C(C=C4N=C(C3)C=5C=CC=CC5)C6=CC(OC)=CC=C6)CC2
| 0.466483 | 5.964835 | 1.064835 | 4.564835 | 4.164835 |
BrC1=CC(NC(=O)NC2=CC=C(C=3C4=C(SC3)C=CN=C4N)C=C2)=CC=C1
| 0.369008 | 4.790078 | 0.790078 | 3.490078 | 2.390078 |
BrC1=CC(NC(=O)NC2=CC=C(C=3C4=C(NN=C4N)C(=CC3)C)C=C2)=CC=C1
| 0.340255 | 5.502547 | 1.102547 | 3.402547 | 2.602547 |
S=C1N(CCN(CC)CC)C(=O)C2=C(N1)C=C3OCOC3=C2
| 0.855048 | 5.85048 | 6.25048 | 6.05048 | 5.45048 |
O1C(CCC1)CNC(=O)C=2C3=NC=4C(N=C3N(C2N)C5=CC=CC=C5)=CC=CC4
| 0.56113 | 5.011303 | 2.311303 | 5.411303 | 4.611303 |
O1N=C(N=C1C2=CC=CN=C2)C3=CC(OC)=CC=C3
| 0.717851 | 5.978511 | 5.378511 | 5.178511 | 5.278511 |
S(OC1=CC=2CC[C@H]3[C@@H]4CCC([C@@]4(C)CC[C@@H]3C2C=C1)=O)(=O)(=O)O
| 0.827912 | 8.579122 | 8.179122 | 6.479122 | 7.079122 |
C1=2CC(C=C[C@@]1([C@]3([C@H](C[C@@]4([C@@]([C@H](C[C@H]4[C@@H]3CC2)C)(OC(CC)=O)C(CCl)=O)C)O)F)C)=O
| 0.382968 | 2.329683 | 0.329683 | 0.829683 | 0.729683 |
S(=O)(=O)(NCC)C=1C=CC(NC(=O)C=2N(N=C(C2)C(F)(F)F)C)=CC1
| 0.834668 | 7.346683 | 5.046683 | 6.246683 | 7.046683 |
O=C1N(CC(=O)N(C1C2=CC=C(OC)C=C2)CCCC)CCC3=CC=CC=C3
| 0.70479 | 5.447901 | 4.147901 | 4.847901 | 4.547901 |
O=C(N(CCOC)C)C=1N(N=NC1C=2C=C3C(NN=C3)=CC2)CC4=CC=CC=C4
| 0.523926 | 3.839259 | 3.539259 | 4.239259 | 3.439259 |
C=1C(C=2C3=C(SC2)C=CN=C3N)=CC=C(NC(NC=4C=C(C=CC4)Cl)=O)C1
| 0.407806 | 5.178057 | 1.278057 | 3.578057 | 2.978057 |
O(C1=C(NC(=O)CN2CCN(C3C=4C(C=5C3=CC=CC5)=CC=CC4)CC2)C=C(NC(=O)C)C=C1)C
| 0.570213 | 6.702128 | 2.802128 | 5.202128 | 5.302128 |
ClC=1C(=CC(OCC2CC(CC2)C(O)=O)=C(NC(=O)NC=3N=CC(=NC3)C#N)C1)C
| 0.63379 | 6.437905 | 2.837905 | 5.037905 | 4.937905 |
FC=1C(C=2N=C3N(C2C4=NC(=NC=C4)NCC5(O)CC5)C=CN=C3C)=CC=C(F)C1
| 0.526449 | 5.364494 | 2.764494 | 3.264494 | 3.264494 |
O=C(N1N=C(N)C=2C1=CC=C(C2)C=3N=NN(C3)CC4=CC=CC=C4)C5CCN(CC5)C
| 0.550703 | 6.607029 | 3.507029 | 6.207029 | 4.607029 |
O1C=2C(NC1=O)=CC=C(C2)C3=CC(OCC(N)CC=4C=5C(NC4)=CC=CC5)=CN=C3
| 0.403271 | 4.532705 | 2.632705 | 4.232705 | 4.032705 |
ClC=1C(CN2N=CC(NC(=O)C3=NOC(=C3)C=4SC=CC4)=C2)=CC=C(Cl)C1
| 0.482293 | 4.822925 | 2.022925 | 3.822925 | 3.622925 |
S(C=1N=C(C=C(C1C#N)C)C2=CC=CN=C2)CC(=O)CC(OCC)=O
| 0.428077 | 2.580765 | 0.780765 | 1.580765 | 1.580765 |
FC1=CC=C(C=2N=C3N(C2C=4N=C(N=CC4)NCC(CO)(C)C)C=CN=C3)C=C1
| 0.52273 | 4.1273 | 3.3273 | 2.8273 | 2.8273 |
S1C=2N(C(=C(N2)C3=CC=C(F)C=C3)C=4C=C5N(C(=NC5=CC4)N)CC6CC6)C=C1
| 0.448002 | 4.88002 | 1.48002 | 2.38002 | 2.78002 |
S(=O)(=O)(N(CC(=O)NC1=CC(F)=C(F)C=C1)C)C=2C3=NSN=C3C=CC2
| 0.711577 | 6.115772 | 6.115772 | 5.615772 | 6.015772 |
S1C=2N=CN(C(=O)C2C(C3=CC=CC=C3)=C1)CC=C
| 0.683007 | 5.030066 | 4.930066 | 4.630066 | 3.330066 |
O1C(=NC=2N=CC=CC12)C=3C=C(NC(=O)CCCCC)C=CC3
| 0.684825 | 5.748251 | 4.548251 | 5.648251 | 5.548251 |
S1CC2=C(N(N=C2C1)C=3C(=CC(=CC3)C)C)NC(=O)CCC
| 0.928229 | 7.482288 | 7.082288 | 6.382288 | 6.182288 |
BrC=1C=C2C(=CC1)NC(=C2CC=3NC=4C(C3)=CCCC4)O
| 0.65849 | 6.684898 | 5.084898 | 5.184898 | 5.484898 |
O1N=C(C=C1NC=2N=C(NC=3C=C(OC)C(OC)=C(OC)C3)N=CC2)C4CCCCC4
| 0.514288 | 5.042882 | 1.642882 | 3.842882 | 4.442882 |
FC(F)(F)C1=C2N=CC=C(NC(=O)NC=3N=CC=NC3)C2=CC=C1
| 0.749476 | 7.294762 | 6.494762 | 6.994762 | 6.194762 |
BrC=1OC(C(=O)NCCC2=CC=3C(N=C2O)=CC(=CC3)C)=CC1
| 0.731133 | 7.711328 | 5.711328 | 6.211328 | 5.811328 |
O=C(NCC=1OC=CC1)C=2C3=NC=4C(N=C3N(C2N)CC5=CC=C(OC)C=C5)=CC=CC4
| 0.427303 | 3.473025 | 1.073025 | 2.673025 | 3.573025 |
O=C1C(NC=2N=C(N=CC2)NC=3C=C(C=CC3)C)=C(NC(C(C)(C)C)C)C1=O
| 0.561834 | 6.018336 | 3.918336 | 5.218336 | 4.218336 |
ClC1=CC=C(S(=O)(=O)NC(C=2OC=CC2)CC(=O)NCC=3OC=CC3)C=C1
| 0.595312 | 4.653117 | 3.753117 | 4.453117 | 4.653117 |
O=C(NC1CCCC1)C(N(CC=2OC=CC2)C(=O)C3=NC=CC=C3)(CC)C
| 0.809824 | 6.198243 | 5.898243 | 3.698243 | 4.798243 |
ON1C(NC2=C(C1=O)C=CC=C2)C3=C(O)C(=CC=C3)CC=C
| 0.600971 | 4.409714 | 5.109714 | 4.409714 | 3.509714 |
BrC=1SC=2N=CN=C(N)C2C1C=3C=CC(NC(=O)CC=4C=C(Cl)C=CC4)=CC3
| 0.407767 | 4.377675 | 0.977675 | 3.577675 | 3.077675 |
O=C1N(CC2=C(C=CC(=C2)C)C)C=NC=3N(N=CC31)C(C)(C)C
| 0.730895 | 6.408951 | 6.308951 | 5.308951 | 5.508951 |
ClC1=CC=C(CN2N=NC3=C2N=CN(C3=O)CC4=CC=C(C=C4)C)C=C1
| 0.557226 | 5.572259 | 2.272259 | 4.872259 | 4.372259 |
O(C1=C2C(=CC=C1)C(O)=NC=C2)C(=O)C=3C=CC=CC3
| 0.570847 | 5.208469 | 4.308469 | 4.408469 | 4.008469 |
S(C=1N(C2=CC(OC)=CC=C2)C=CN1)CC(=O)NC=3SC=CN3
| 0.694814 | 5.748142 | 5.148142 | 4.848142 | 4.448142 |
S1/C(=C\2/C=3C(N(C2=O)CC)=CC=CC3)/C(=O)N(C1=S)CCCOC
| 0.457873 | 1.978727 | 0.678727 | 2.178727 | 1.678727 |
C=1C(C=2C3=C(SC2)C=CN=C3N)=CC=C(NC(NC=4C=C(C=CC4)F)=O)C1
| 0.450754 | 5.80754 | 1.70754 | 4.10754 | 3.50754 |
S1C(=NN2C1=NN=C2)C3=CC(OC)=C(OC)C=C3
| 0.720756 | 5.307556 | 4.307556 | 4.007556 | 4.107556 |
O=C1N(C(=CC2=C1C=CC=C2)C)CC(=O)NCC(=O)N3CCN(C4=CC=C(OC)C=C4)CC3
| 0.621663 | 6.616634 | 3.716634 | 6.016634 | 4.616634 |
C1=CC2=C(C(=C1)OC)C(=C3C(=C2O)C(=C4C[C@@](C=C(C4=C3O)O[C@@H]5O[C@H]([C@H]([C@H](C5)N)O)C)(O)C(C=O)O)O)O
| 0.127807 | 1.578068 | -3.021932 | -2.721932 | -0.421932 |
F[C@@]12[C@H]([C@H]3[C@@]([C@@]4(OC(O[C@@H]4C3)(C)C)C(O)C=O)(C[C@@H]1O)C)CC=C5[C@]2(C)C=CC(=O)C5
| 0.512265 | 3.122649 | 1.822649 | 0.922649 | 2.622649 |
IC1=NN(C=2N=CN=C(N)C21)C3CCC(O)CC3
| 0.753402 | 6.034017 | 5.734017 | 4.634017 | 4.734017 |
FC1=C(C=C(NC(=O)NC=2C=CC(C=3C4=C(ON=C4N)C(OC)=CC3)=CC2)C=C1)C
| 0.433485 | 6.33485 | 1.63485 | 4.03485 | 3.33485 |
S(CCCN1C2=C(N=C1N3CCN(CC3)C4=CC=CC=C4)N(C(=O)NC2=O)C)C=5SC(=NN5)C
| 0.305122 | 2.551223 | -1.148777 | 1.151223 | 1.551223 |
O=C(NCCN1C=2C(C=C1)=CC=CC2)C(C)C
| 0.859532 | 6.495323 | 6.295323 | 5.695323 | 6.095323 |
ClC1=CC=C(OCC=2N(CC=3OC=CC3)C(SCN4N=NC5=C(C4=O)C=CC=C5)=NN2)C=C1
| 0.306984 | 3.269839 | 0.369839 | 2.969839 | 3.169839 |
O1CCN(C(=O)C2C(N(C(=O)C3=C2C=CC=C3)C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)CC1
| 0.560591 | 3.605914 | 1.405914 | 3.705914 | 3.705914 |
ClC1=C(C2=NOC(=C2C(=O)NC=3N(N=C4C3CSC4)C=5C(=CC=CC5)C)C)C=CC=C1
| 0.425227 | 3.552273 | 1.152273 | 1.152273 | 2.252273 |
S1C=2N3C(N4C(=NN=C4S)C2C5=C1CCC5)=NN=C3S
| 0.486932 | 2.469321 | 0.269321 | 2.269321 | 1.569321 |
S(=O)(=O)(NCC=1C=CC(C(=O)N2CCN(C3=NC=CC=C3)CC2)=CC1)C4=CC=C(OC)C=C4
| 0.575441 | 5.654414 | 3.054414 | 6.154414 | 4.454414 |
O1C2=NC=3C(C=C2C=C1C(=O)NCC=4C=C5OCOC5=CC4)=CC=C(OC)C3
| 0.585422 | 6.654217 | 3.354217 | 6.354217 | 5.054217 |
O1N=C(N=C1CCCC(=O)NCCC2=CC=CC=C2)C3=CC(OC)=C(OC)C=C3
| 0.565926 | 4.959262 | 3.959262 | 4.659262 | 4.559262 |
S1C2=NC=NC(N)=C2C(C(=O)NC3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1
| 0.389225 | 5.392249 | 1.592249 | 3.892249 | 2.092249 |
ClC=1C(C(O)CC=2NC=3C(N2)=CC=CC3)=CC=CC1
| 0.766681 | 6.766806 | 6.066806 | 5.566806 | 5.766806 |
S(=O)(=O)(N1CCOCC1)C=2C=CC(=CC2)C(=O)NC3=CC=C(C=C3)CC4=CC=NC=C4
| 0.640589 | 6.805893 | 3.705893 | 6.105893 | 5.105893 |
O1C=2C(C(=C1C)C(OCC)=O)=CC(O)=C3C2C=CC=C3
| 0.719842 | 6.598421 | 6.198421 | 5.298421 | 5.898421 |
S(=O)(=O)(NC1=CC=C(C=2C=C3C(NN=C3N)=CC2)C=C1)CCC
| 0.669173 | 6.69173 | 4.89173 | 4.99173 | 5.09173 |
O1N=C(N=C1CCCN2C(=O)C=3C(C2=O)=CC=CC3)C4=NON=C4N
| 0.670991 | 7.109912 | 5.609912 | 6.109912 | 6.109912 |
O=C(N1C=2C(CC1)=CC=CC2)C(N3C=NC=C3)CC(=O)NCCCN(C4=CC=CC=C4)CC
| 0.48557 | 3.755702 | 1.755702 | 3.755702 | 2.855702 |
OC1=NC(=NC=2N(N=NC21)CC=3C(OC)=CC=CC3)C4CCN(CC4)C(=O)C=5C=CC(=CC5)C
| 0.488957 | 5.189572 | 2.389572 | 4.289572 | 4.189572 |
FC1=CC=C(C(N2CCN(CC2)C(=O)C=3OC=CC3)C=4N(N=NN4)CCC(C)C)C=C1
| 0.577861 | 4.978614 | 4.478614 | 3.778614 | 3.878614 |
C=1(C(=C(Cl)C=C(C1OC)Cl)O)C(NC[C@H]2N(CCC2)CC)=O
| 0.859851 | 6.098511 | 6.398511 | 5.698511 | 6.198511 |
S1C(C=2N(C3=C(C(=O)N2)C=CC=C3)C1=S)C(=O)NC4CCCCC4
| 0.835564 | 6.555644 | 6.455644 | 7.155644 | 6.355644 |
C1(=C(C=C2C(=C1)C(C=3C(=NOC3O)N2CC)=O)Cl)F
| 0.744879 | 5.948794 | 5.648794 | 5.848794 | 5.148794 |
S1C2=C(C3=C1N=CN=C3N)C4=C(CC2)C=C(NC(=O)NC5=CC=CC=C5)C=C4
| 0.465377 | 6.553773 | 2.153773 | 4.853773 | 3.753773 |
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