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
⌀ |
|---|---|---|---|---|---|
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC=C(O)C4)C[C@H]([C@@H]2O)O)C | 0.687428 | 6.174281 | 6.574281 | 6.574281 | 4.374281 |
OC=1C(=C2C(C(=NNC(=O)CC=3C=4C(C=CC3)=CC=CC4)CCC2)=CC1)C | 0.687596 | 8.275964 | 5.275964 | 7.375964 | 6.075964 |
O1C(=NN=C1C=2C=CN=CC2)C=3C=CC(OCC)=CC3 | 0.726053 | 5.660527 | 4.960527 | 5.360527 | 5.060527 |
C=1(C=C(C=CC1O)C(CNCCCCCCOCCCCC2=CC=CC=C2)O)CO | 0.31032 | 1.303204 | 0.403204 | 0.903204 | 0.603204 |
S(O)(C1=CC=C(C(C)(C)C)C=C1)=CSC2=NC(=CC(=C2C#N)C)C | 0.579535 | 4.795346 | 1.395346 | 3.395346 | 3.595346 |
O=C1N(C2CCCCC2)C(C(=O)N1C3=CC(OC)=CC=C3)CC(=O)NC=4C=CC(OC)=CC4 | 0.637609 | 5.476089 | 2.876089 | 5.176089 | 4.576089 |
O1C=2C(OC1)=CC=C(NC(=O)C=3C=CC(NC(=O)CC)=CC3)C2 | 0.909571 | 8.895706 | 6.095706 | 8.195706 | 7.295706 |
O=C1N(C(C(C=2C1=CC(OC)=C(OC)C2)C(=O)NC3=NC(=CC=C3)C)C=4C=CC=NC4)C | 0.664614 | 5.746137 | 2.046137 | 3.046137 | 5.646137 |
O1CCN(CCN2C(=O)C=3N4CC(CN(C4=NC3N(C2=O)C)C5=CC=C(C=C5)CC)C)CC1 | 0.585085 | 5.150845 | 2.250845 | 4.750845 | 5.650845 |
O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)CC(=O)CC4)C)CC2)CC1)C)COC(=O)C | 0.548307 | 4.983072 | 2.283072 | 2.383072 | 3.583072 |
OC=1N(C2CCCC2)C=C(C1)C(O)NCC=3C(OC)=CC=CC3 | 0.716518 | 6.265179 | 5.865179 | 4.965179 | 4.965179 |
O=C(N(C1=CC=CC=C1)CCCC)C=2C(=C(NC2C)C(OCC)=O)C | 0.764995 | 4.649946 | 5.349946 | 5.349946 | 3.549946 |
N=S(O)(O)=CC1=NOC=2C=CC=CC12 | 0.628885 | 3.888852 | 2.988852 | 3.488852 | 3.688852 |
S1C=2N=CN(/N=C/C=3C=4C(N(C3)C)=CC=CC4)C(=O)C2C(C5=CC=CC=C5)=C1 | 0.430198 | 5.601976 | 1.101976 | 3.301976 | 3.301976 |
N=1C2=CC(=CC=C2N3C=CC=C3C1O)CN4CCCC4=O | 0.783922 | 6.939225 | 6.639225 | 5.939225 | 6.139225 |
S1(=O)(=O)C(C(OC=C1)C)C(=O)NC=2C=CC=CC2 | 0.876229 | 6.162293 | 6.862293 | 6.562293 | 5.662293 |
C1=NC=C(C2=CC=C(C=C2)NC(=O)NC3=CC=CC(=C3)C)C=4C(=NN(C41)C)N | 0.502596 | 6.225961 | 2.425961 | 4.925961 | 4.325961 |
S(O)(O)(=CC=1N=C(OC1C)C2=CC(OC)=CC=C2)=CC(=O)NC3CCN(CC3)C(OCC)=O | 0.538235 | 4.782354 | 1.482354 | 4.382354 | 3.982354 |
O[C@]1([C@@]2([C@H]([C@H]3[C@H]([C@@H](O)C2)[C@@]4(C(=CC3)CC(=O)C=C4)C)CC1)C)C(=O)COC(=O)CCC(=O)O | 0.403999 | 3.739989 | 0.739989 | 1.739989 | 2.339989 |
O1N=C(C=2C=CC(OC)=CC2)C=C1C(O)NC(C)(C)C | 0.840403 | 6.304026 | 6.204026 | 6.204026 | 5.604026 |
S(C=1N(C2CCCCC2)C(=NN1)CNC(=O)C=3C=CC(OC)=CC3)CC(OCC)=O | 0.479318 | 3.293183 | 1.493183 | 2.893183 | 2.693183 |
S1N=CC2=C(C3=CC=C(NC(=O)NC=4C=C(C(F)(F)F)C(F)=CC4)C=C3)C=CC=C12 | 0.352041 | 5.220409 | 1.520409 | 3.820409 | 3.020409 |
O1C(C(=O)NC2=C(C(=O)NCCC=3C=C(OC)C(OC)=CC3)C=CC=C2)=CC=C1 | 0.610139 | 5.901391 | 3.901391 | 5.301391 | 4.401391 |
O=C1C(=NC2=CC=3C(=NNC3)C=C2)C(NCC4=CC=C(OC)C=C4)C1=O | 0.687187 | 5.371868 | 4.971868 | 4.371868 | 5.171868 |
O1C(C=2N(C=3C(N2)=CC=CC3)C)=CC=C1CN4CCCCC4 | 0.736415 | 6.564151 | 6.164151 | 6.464151 | 5.464151 |
O1CCN(CC1)C2=NN=C(N3CCN(CC3)C(=O)C4=C5C(=NC(=C4)C6=CC=NC=C6)C=CC=C5)C=C2 | 0.439836 | 4.998363 | 1.298363 | 3.298363 | 3.698363 |
O1N=C(C=C1C=2C=C3C(NN=C3N)=CC2)CC(C)C | 0.754426 | 6.344262 | 5.744262 | 5.744262 | 5.544262 |
O(C=1C=2C(N(C(=O)C1)C)=CC=CC2)CCCC(=O)N3CCN(C4=CC=CC=C4)CC3 | 0.591783 | 7.017825 | 4.117825 | 6.017825 | 5.217825 |
C(C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4)(N(C)C)=O | 0.516316 | 4.663158 | 1.563158 | 3.263158 | 3.463158 |
S1C=2N=C(SCC#N)N(CCC3=CC=CC=C3)C(=O)C2C(=C1)C=4SC=CC4 | 0.330422 | 1.50422 | -0.19578 | 0.20422 | 1.10422 |
BrC1=CC=C(CNC(=O)NC2=CC=3C(=NNC3)C=C2)C=C1 | 0.678215 | 6.182154 | 4.982154 | 5.682154 | 4.882154 |
O=C1N(C(=NC=2N(C3=NC=4C(N=C3C21)=CC=CC4)CCC5=CCCCC5)C)CCC | 0.446076 | 4.36076 | 0.66076 | 3.16076 | 3.46076 |
ClC1=CC(NCC=2C(O)=C(OC)C=CC2)=CC=C1F | 0.895411 | 7.254114 | 7.054114 | 6.654114 | 6.554114 |
S(C=1N=C(NN1)C2=CC=NC=C2)CC(=O)NC3=CC(=CC=C3)C | 0.704752 | 6.447525 | 5.047525 | 5.747525 | 5.447525 |
C=12C(=C(O)NC1)C=CC=C2C=3C=CC(N=C(NC4=CC(C)=C(C=C4)C)O)=CC3 | 0.27071 | 4.607096 | 0.307096 | 2.607096 | 1.707096 |
S(=O)(=O)(N1CCC(CC1)C(=O)NCCCOC)CC | 0.680232 | 3.102322 | 3.402322 | 3.702322 | 3.602322 |
S(=O)(=O)(N1CC(CC(C1)C)C)N2CCC(CC2)C(=O)NCCC=3C=C(OC)C(OC)=CC3 | 0.633862 | 6.638619 | 3.238619 | 6.038619 | 5.438619 |
S1(=O)(=O)N(C=2C3=C1C=CC=C3C=CC2)CC(=O)NC=4C=CC(OC)=CC4 | 0.768105 | 8.181055 | 7.081055 | 6.981055 | 6.881055 |
ClC1=CC(NC=2NN=C(C2C3=CC=C(O)C=C3)C4=CC=C(O)C=C4)=CC=C1 | 0.375472 | 3.15472 | 2.45472 | 3.45472 | 2.65472 |
S1C2=C(N(C(=O)C3=C1C=CC=C3)C)C=C(C(=O)N4CCC5(OCCO5)CC4)C=C2 | 0.721193 | 8.511929 | 3.911929 | 6.511929 | 6.711929 |
O=C1N(C(=O)CC(N2CCC(CC2)C(OC)=O)=N1)C3CCCCC3 | 0.720789 | 5.207888 | 5.207888 | 5.807888 | 4.807888 |
C1=2C3=C4C(N(C)C=C4C[C@H]1N(C)C[C@@H](C2)C(N[C@H](CO)CC)=O)=CC=C3 | 0.883142 | 7.331424 | 6.531424 | 6.331424 | 6.431424 |
C=1C=2N=CN(C2C=C(OC)C1OC)C3=CC(OCC4=CC=CC=C4C(F)(F)F)=C(S3)C(=O)O | 0.383061 | 4.430608 | 0.030608 | 2.630608 | 3.030608 |
C1(C2=C(C=CC3=C1C=CC=C3)C=CC=C2)CCCNC | 0.810852 | 6.308521 | 6.608521 | 6.008521 | 6.108521 |
O=C(NC1CCCCC1)NCC(N(C)C)C2=CC=CN=C2 | 0.874724 | 6.247237 | 6.647237 | 6.547237 | 5.547237 |
OC1=C(C=CC=C1)CNCCCNCC2=C(O)C=CC=C2 | 0.562601 | 3.726011 | 3.226011 | 3.026011 | 3.226011 |
ClC1=CC=C(CNC(=O)C=2SC3=NNC(=C3C2)C4=CC=CC=C4)C=C1 | 0.539999 | 5.299991 | 2.899991 | 5.099991 | 4.999991 |
N1(C=2N=CN=C(O)C2N=C1)[C@@H]3O[C@H](CO)CC3 | 0.773361 | 4.833612 | 4.933612 | 4.733612 | 4.233612 |
C=1(C=C(O)C(=CC1)O)C(C(NC(C)C)CC)O | 0.59222 | 3.022201 | 2.922201 | 2.722201 | 2.322201 |
S(C=1N(C=2C(OC)=CC=CC2)C(O)=C3C(N1)=NN=C3)CC(=O)NC4=C(F)C=CC=C4 | 0.360747 | 3.307468 | 1.007468 | 3.307468 | 3.307468 |
N1C(CC(CC1=O)C[C@@H](O)[C@H]2C([C@H](C[C@@H](C2)C)C)=O)=O | 0.757156 | 6.671556 | 6.071556 | 5.971556 | 5.071556 |
FC(F)(F)C=1C=C(NC(=O)CN(C=2ON=C(N2)C=3C=CC(OC)=CC3)C)C=CC1 | 0.670108 | 7.001082 | 4.301082 | 6.701082 | 6.001082 |
S1C2=C(N=CN=C2N)C=3C1=NC=NC3N | 0.578001 | 3.280005 | 2.680005 | 2.880005 | 2.480005 |
O(C=1C(OC)=CC=C(C1)C=NNC=2N=CN=C3C2NC4=C3C=CC=C4)C | 0.425764 | 3.657642 | 0.957642 | 4.157642 | 2.857642 |
BrC1=CC=2C(N)=C(OC2C=C1)C(=O)C3=CC=CC=C3 | 0.726857 | 6.368574 | 6.168574 | 5.768574 | 5.968574 |
S(C=1C=2C(N(C(=O)C1)CC)=CC=CC2)CC(=O)N3CCN(C(=O)C=4OC=CC4)CC3 | 0.587762 | 5.577624 | 2.577624 | 5.077624 | 5.577624 |
N1=CN=C2ON=C(C2=C1N)C3=CC=C(C=C3)NC(=O)NC4=CC(=CC=C4)C | 0.51087 | 6.308705 | 2.408705 | 5.208705 | 5.108705 |
O=C(N)C1=C2NC(=NC2=CC=C1)C=3C=CN=CC3 | 0.712476 | 6.224758 | 5.324758 | 5.124758 | 4.924758 |
FC(F)(F)C1=CC2=NC=CC(NC(=O)NC=3N=CC=NC3)=C2C=C1 | 0.749476 | 7.494762 | 6.294762 | 6.294762 | 5.894762 |
S=C1N(CCCC(=O)N2CCN(CC2)C3=CC=CC=C3)C(=O)C4=C(N1)C=C5OCOC5=C4 | 0.599969 | 6.399694 | 2.999694 | 5.799694 | 5.899694 |
O=C1NC(=O)N(C=2N=C(N(C21)CCOCC)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)C | 0.377968 | 2.879684 | 2.079684 | 2.579684 | 1.679684 |
S(=O)(=O)(NC1=NC=2C(N=C1N3CCN(CC3)C(=O)C)=CC=4OCCOC4C2)C5=CC=CC=C5 | 0.616109 | 6.061087 | 2.361087 | 3.861087 | 5.261087 |
ClC=1C(NC(=O)CN2CCN(CC2)CC(=O)NC3=CC=C(OC)C=C3)=CC=CC1 | 0.725211 | 6.052111 | 2.952111 | 6.052111 | 5.752111 |
O(C1=CC=C(C=2C=3C(N(C2)C4CCC(N5CCN(CC5)C)CC4)=NC=NC3N)C=C1)C6=CC=CC=C6 | 0.421348 | 6.213477 | 1.713477 | 3.513477 | 3.713477 |
C1CCC(C(=O)N(C2=CC=C3C(N=C(N3C)NC(C=4C=CC(=CC4)C#N)=O)=C2)C)CC1 | 0.689909 | 7.69909 | 4.89909 | 6.49909 | 5.99909 |
O1C2=NC=NC(N)=C2C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1 | 0.501775 | 6.21775 | 2.31775 | 5.21775 | 4.01775 |
OC=1N(C(O)=C2C1C3CC2C=C3)C(NC(OC4CCCCC4)=O)C | 0.738286 | 6.482863 | 6.082863 | 5.982863 | 5.882863 |
S1C(NC(=O)CSC=2N(C=CN2)C)=C(C=C1)C#N | 0.86925 | 5.392495 | 5.092495 | 5.292495 | 5.192495 |
O=C1N(C2CCCCC2)C(=O)CC(=N1)NC3=C(OC)C=C(OC)C=C3 | 0.906257 | 8.062569 | 7.562569 | 7.162569 | 6.862569 |
S(=O)(=O)(N(C1=CC=C(OC)C=C1)CC(=O)NC=2C=C(C=CC2)C)C=3C(=NNC3C)C | 0.601442 | 4.714418 | 3.114418 | 5.014418 | 3.814418 |
O=C1NC=2C(NC=3C1=CC=C(C3)C=4C=C(OC)C(O)=CC4)=CC=C(C2)C(=O)NCCNC(=O)C | 0.359366 | 4.493663 | 1.293663 | 2.093663 | 3.193663 |
C1CCCCN1CCOC2=CC=C(C=C2)C3=CN4C(N=C3)=C(C=N4)C=5C=CN=CC5 | 0.483206 | 5.232063 | 2.032063 | 4.432063 | 3.532063 |
S1C(C(=O)NC1=NC2=CC=CC=C2)=CC=3C=C(OC)C(O)=CC3 | 0.849187 | 6.791872 | 5.891872 | 6.491872 | 6.991872 |
O=C1N(C2CCCC2)CC(=O)N(C1C3=CC(OC)=C(OC(C)C)C=C3)CC=4OC=CC4 | 0.67083 | 5.708297 | 2.708297 | 4.208297 | 4.308297 |
C1CCC(CC1)C(=O)N(C2=CC=C3N(C(=NC3=C2)NC(C=4C=CC(=CC4)C#N)=O)CCCC)C | 0.506827 | 5.768265 | 1.368265 | 3.868265 | 3.668265 |
C(O)(/C=C/C1=CC(=C(C=C1)O)O)=O | 0.471621 | 2.116213 | 1.016213 | 1.216213 | 1.416213 |
O(C1=C(NC(=O)NCC2CN(C3=CC=C(OC)C=C3)CC2)C=CC(OC)=C1)C | 0.764697 | 7.546969 | 4.246969 | 6.446969 | 5.846969 |
O=C(NCCN1C=2C(C=C1C)=CC=CC2)C=3C=CC=CC3 | 0.779655 | 6.496555 | 6.696555 | 6.296555 | 6.196555 |
S(=O)(=O)(N(C1=CC=C(OC)C=C1)CC(OC)=O)C2=C(ON=C2C)C | 0.727572 | 4.475725 | 5.275725 | 4.975725 | 3.375725 |
FC=1C(N2CCN(CC2)C(=O)C=3C4=C(C(=O)N(NC(=O)C5=NC=CN=C5)C3)C=CC=C4)=CC=CC1 | 0.489255 | 5.292554 | 1.692554 | 4.492554 | 5.092554 |
ClC=1C(NC=2C(S(=O)(=O)NC)=CC=CC2)=NC(NC3=CC(OC)=C(OC)C(OC)=C3)=NC1 | 0.422219 | 3.022193 | -0.477807 | 2.122193 | 2.722193 |
O(C=1C=2C(N(C(=O)C1)C)=CC=CC2)CCCC(=O)N3CC(C(OCC)=O)CCC3 | 0.527144 | 5.071438 | 2.971438 | 4.371438 | 4.371438 |
O=C1N(N=C(C=2C=CC=CC2)C=C1)CCC(=O)NCCCN3CCCCCC3 | 0.713045 | 6.730449 | 5.130449 | 6.230449 | 5.030449 |
O=C1N(C2CCCCCC2)CC(=O)N(C1C3=CC(OC)=C(OC)C=C3)CC4=CC=CC=C4 | 0.632382 | 4.823824 | 3.123824 | 3.623824 | 4.323824 |
ClC1=CC=C(OC=2C3=C(SC(=C3)C=4OC(=NN4)N)C=NC2)C=C1 | 0.59327 | 5.932705 | 4.132705 | 4.132705 | 4.732705 |
C1C(=O)CC=2[C@@](C1)(C)[C@@H]3[C@@H](CC2)[C@@H]4CC[C@@]([C@@]4(C)CC3=O)(C(COC(C)=O)=O)O | 0.575511 | 4.855108 | 2.555108 | 2.555108 | 3.155108 |
FC=1C(CNC2C(=NC=3C=CN=CC3)C(=O)C2=O)=CC=CC1 | 0.870215 | 7.102148 | 7.002148 | 6.602148 | 6.802148 |
ClC=1C=2C(SC1)=NC=NC2NC=3C=CC=CC3 | 0.755055 | 5.850547 | 5.650547 | 5.250547 | 4.650547 |
N1(C=2C(OC)=CC=CC2)CCNCC1 | 0.759229 | 3.89229 | 3.69229 | 3.69229 | 3.79229 |
BrC=1SC(S(=O)(=O)CCC(=O)NC(CC)C)=CC1 | 0.854153 | 5.941526 | 5.441526 | 5.041526 | 5.041526 |
S(=O)(=O)(C=1SC=CC1)CCC(=O)N2CCN(C3=CC=C(F)C=C3)CC2 | 0.79686 | 6.968602 | 5.868602 | 6.468602 | 5.368602 |
C1=C(C(C#N)=C(N=C1NC(=O)CC2=CC(=C(C=C2OC)S(=O)(=O)C)OC)OCC)N | 0.629308 | 4.593083 | 1.693083 | 4.393083 | 4.593083 |
ClC=1C=C(N2CCN(C(=O)CCN3C(O)=C4C(C5CC4C=C5)=C3O)CC2)C=CC1 | 0.7533 | 7.633005 | 5.233005 | 6.833005 | 6.433005 |
O(CC(=O)N1C2=C(NC(=O)C1)C=CC=C2)C(=O)C3=CC(OCC4=C(ON=C4C)C)=CC=C3 | 0.592638 | 7.126382 | 4.726382 | 6.226382 | 5.926382 |
S(C1=NC(=N)C(C2(C1C#N)CCCCC2)C#N)CC | 0.795293 | 4.752935 | 4.952935 | 5.052935 | 3.852935 |
ClC1=C(CN2C=3C(N=C2C4=NON=C4N)=CC=CC3)C=CC(F)=C1 | 0.615153 | 5.651527 | 5.251527 | 4.651527 | 4.451527 |
S(=O)(=O)(NCC=1C=C2OCOC2=CC1)C=3C=C4C(OC(=C4C)C(O)=O)=CC3 | 0.689152 | 6.891515 | 4.991515 | 6.491515 | 6.391515 |
C1(=CC=C2C(=C1)C=NN2)C=3N=C(SC3)NCC4=CC=CC=C4 | 0.590864 | 5.108644 | 4.908644 | 5.108644 | 4.508644 |
O(C(=O)C1C(C=2C(OC)=CC=CC2)CC(=O)N=C1C)C(CC)C | 0.782664 | 5.626644 | 5.726644 | 5.426644 | 4.126644 |
S(C=1N(C2=CC=C(OC)C=C2)C=CN1)CC(=O)NC=3C=CC=CC3 | 0.697142 | 5.571418 | 5.171418 | 5.171418 | 4.971418 |
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