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
⌀ |
|---|---|---|---|---|---|
OC=1N(C(O)=C2C1C(C=CC2)C)C=3C=C(C(=O)N4CCN(C5=CC=C(OC)C=C5)CC4)C=CC3
| 0.575259 | 6.252592 | 3.152592 | 6.452592 | 5.652592 |
O1C=2C(C(=NCCCC)CC1=O)=CC=CC2
| 0.443181 | 2.631815 | 1.831815 | 2.031815 | 1.431815 |
O=C1C=2C(N(C(=O)C1C(=O)NC3=NC=CC=N3)C)=CC=CC2
| 0.830853 | 6.508526 | 7.208526 | 7.608526 | 6.608526 |
S(C=1N=C(O)C(=C(O)N1)CCCC)CC(=O)NC2=CC3=C(C=C2)CCC3
| 0.508173 | 4.381728 | 1.981728 | 3.881728 | 3.581728 |
O1C(C(=O)NC2=C(C(OC)=O)C=CC=C2)=CC=C1COC=3C=C(C(=CC3)C)C
| 0.637548 | 6.875478 | 4.875478 | 5.875478 | 6.375478 |
FC=1C=CC(C2=NN(C=C2C3=NC=NC=C3)C)=CC1
| 0.70583 | 5.3583 | 4.7583 | 5.0583 | 4.3583 |
O1C(CCC1)CN2C(=O)N(C3=C(C2=O)C=CC=C3)CC(=O)C=4C=CC=CC4
| 0.651153 | 5.611531 | 4.511531 | 4.311531 | 4.611531 |
O=C(NC(C=1N(C=2C(N1)=CC=CC2)C)C)CC
| 0.879522 | 6.295221 | 5.995221 | 6.095221 | 5.995221 |
S1C2=C(N=C1N3CCC(CC3)C)C=CC(=C2)C(=O)N4CCN(CC4)C(OCC)=O
| 0.766792 | 7.66792 | 4.76792 | 6.06792 | 6.46792 |
O=C(NC(C1=CC(OC)=CC=C1)C)C2=CC=C(C3=NC=NC=C3)C=C2
| 0.774033 | 7.740325 | 5.240325 | 6.840325 | 6.140325 |
ClC=1C=C2C=3CCC=4C(=NNC4)C3NC2=CC1
| 0.625163 | 5.751629 | 4.851629 | 4.651629 | 3.551629 |
O1C(=C(C=2C1=CC=C(OC)C2)C(OCC)=O)CN3C(CCCC3)C
| 0.77541 | 5.5541 | 5.7541 | 5.8541 | 4.6541 |
BrC=1C(OCC(=O)NC2=CC(NC(=O)C=3OC=CC3)=CC=C2)=C(C=C(C1)C)C
| 0.566442 | 5.664415 | 3.264415 | 5.064415 | 4.564415 |
[C@H]1(O)[C@@H](O[C@H](CO)[C@H]1O)N2C(N=C(N=C2)N)=O
| 0.426247 | 1.162475 | 0.962475 | 1.062475 | 0.162475 |
S1C=2C(C(C=3C=CC(NC(=O)NC4=CC=C(C=C4)C)=CC3)=C1)=C(N=CC2C5=CN(N=C5)C)N
| 0.314905 | 5.449049 | 1.149049 | 3.449049 | 1.449049 |
ClC=1C(C=2N=C3C(=C(N2)N/N=C/C4=CC=CN=C4)C=CC=C3)=CC=CC1
| 0.420006 | 5.300058 | 3.700058 | 4.200058 | 3.600058 |
ClC1=C(C2=NOC=3C2=C(O)N(C3O)C=4C(OC)=CC=C(OC)C4)C=CC=C1
| 0.541049 | 5.310492 | 2.510492 | 3.810492 | 3.110492 |
S(C=1N(C=CN1)C)CC(=O)NC2=C(C(OC)=O)C=CC=C2
| 0.674827 | 4.248271 | 3.748271 | 4.148271 | 3.848271 |
O1CCN(CC1)C2=C(OCC)C=C(NC(=O)C3=C4C(=NC(=C3)C=5OC=CC5)C=CC=C4)C(OCC)=C2
| 0.357021 | 3.270209 | -0.229791 | 2.470209 | 2.170209 |
O1C=2C(C(CC1=O)=CCC)=CC=C(OCC(=O)N3C=4C(CC3)=CC=CC4)C2
| 0.613093 | 7.13093 | 4.73093 | 5.83093 | 6.43093 |
S(=O)(=O)(C=1SC=CC1)CCC(=O)NC=2C=C(OC)C=CC2
| 0.885732 | 6.557318 | 6.757318 | 6.457318 | 6.057318 |
CCC=1C=CC(=CC1)C=2CSC=3N(N2)C(=NN3)C=4SC=CC4
| 0.732306 | 6.12306 | 5.62306 | 5.72306 | 4.62306 |
O(CC(=O)N1CCN(CC1)C(=O)C=2OC=CC2)C(=O)C=3C=4C(N=C(C3)C=5C=CC=CC5)=CC=CC4
| 0.414579 | 5.445791 | 1.645791 | 4.545791 | 4.345791 |
OC=1N(CCN2C(CCCC2)C)C=NC=3C1N=C4C3C=CC=C4
| 0.807378 | 7.27378 | 6.17378 | 6.97378 | 6.07378 |
O1C(C(=O)N2N=C(N=C2NCC3=CC=C(OC)C=C3)C4=CC=CN=C4)=CC=C1
| 0.552609 | 4.426092 | 2.226092 | 4.526092 | 3.726092 |
ClC1=CC=C(/C=N/NC2=NN=C(C=3C2=CC=CC3)C4=NC=CN4)C=C1
| 0.429266 | 4.192658 | 1.192658 | 3.592658 | 2.992658 |
O1N=C(CCCC(=O)NCCC2=C(OC)C(OC)=C(OC)C=C2)C=C1C3=CC=C(OCC)C=C3
| 0.396238 | 3.562384 | 0.862384 | 2.862384 | 1.862384 |
C12=C(C(OC[C@H](CNC(C)(C)C)O)=CC=C1)CCCC2=O
| 0.873971 | 7.839706 | 6.439706 | 6.139706 | 5.939706 |
S1C(CNC(=O)C=2C3=NC=4C(N=C3N(C2N)CCCCC)=CC=CC4)=CC=C1
| 0.45719 | 3.071901 | 2.071901 | 3.471901 | 2.171901 |
FC1=CC=C(C=2N=C3OC=CN3C2C4=NC(=NC=C4)NC5CCNCC5)C=C1
| 0.566878 | 6.768775 | 2.868775 | 4.768775 | 5.368775 |
S(=O)(=O)(NC(CC1=CC=CC=C1)C(=O)NCCCOC)C=2C=C3C(N(C(=O)N(C3=O)C)C)=CC2
| 0.394669 | 3.746686 | -0.053314 | 2.846686 | 2.346686 |
S(=O)(=O)(N1N=C(C=C1N)C2=CC(OC)=C(OC)C=C2)C3=C(F)C(F)=C(F)C(F)=C3F
| 0.365469 | 3.354689 | 2.954689 | 3.054689 | 2.354689 |
O1C=2C(OCC1CNC(=O)CCNC(=O)CN3C(=O)C4=C(N=C3)C=CC=C4)=CC=CC2
| 0.584242 | 6.142421 | 4.342421 | 5.942421 | 6.242421 |
O=C1N(CC2=CC=CC=C2)C(=O)NC(=O)C1C=NCCN(CC)CC
| 0.569076 | 3.790755 | 3.690755 | 3.690755 | 2.590755 |
S(C=1N(C(=NN1)C=2C=CC(=CC2)C)CC=C)CC3=CC=C(C=C3)C#N
| 0.483237 | 3.932365 | 2.732365 | 3.432365 | 2.432365 |
O1C(C2=NC=3C(N=C2C=4OC=CC4)=CC=C(C3)C(=O)N5CCN(C=6C(=CC=C(C6)C)C)CC5)=CC=C1
| 0.328429 | 3.984288 | 0.984288 | 3.484288 | 3.484288 |
OC1=NN=C(CC2=CC=CC=C2)C=3C1=CC=CC3
| 0.743725 | 6.737249 | 6.537249 | 5.637249 | 5.537249 |
S1C2=C(CCCC2)C(=C1NC(=O)C=3SC=CC3)C(=O)NCCCOC
| 0.721963 | 4.719634 | 4.619634 | 4.419634 | 4.219634 |
BrC1=CC(C(=O)NC2=C(N3CCN(CC3)C(=O)C=4C=CC(Cl)=CC4)C=CC=C2)=C(Cl)C=C1
| 0.449999 | 3.899988 | 1.099988 | 4.199988 | 4.499988 |
O(CC(=O)N1CCN(CC1)C(=O)C=2OC=CC2)C(=O)C=3C(=NN(C3)C4=CC=CC=C4)C=5C=CC=CC5
| 0.389817 | 4.498174 | 1.098174 | 4.198174 | 3.398174 |
S\1C(CCCC)C(=O)N(CC2=CC=C(OC)C=C2)/C1=N\N=C\C=3C=CC(OC)=CC3
| 0.430439 | 2.80439 | 0.30439 | 1.90439 | 2.00439 |
O1C=2C(=C(N=C3C2C=CC=C3)C)C=C1C(=O)NCC4OC=5C(OC4)=CC=CC5
| 0.589454 | 7.094535 | 5.294535 | 5.994535 | 5.794535 |
O1C=2C(C(CC1=O)=CC)=CC=C(OCC(=O)N3C=4C(CCC3)=CC=CC4)C2
| 0.61548 | 7.854802 | 4.654802 | 7.154802 | 6.954802 |
BrC1=C(NC(=O)CN2CCN(S(=O)(=O)C3=CC=C(F)C=C3)CCC2)C=CC=C1
| 0.730054 | 6.900542 | 4.600542 | 5.800542 | 6.100542 |
S(C=1N(C(=O)C2=C(N1)C=C(C=C2)C(=O)N3CCCC3)CC4=CC=CC=C4)CC#N
| 0.481564 | 4.315637 | 1.315637 | 3.515637 | 3.215637 |
ClC=1C=CC(C(=O)NC=2OC(=NN2)C3=CC(=CC=C3)C)=CC1
| 0.794607 | 8.146071 | 5.446071 | 8.046071 | 6.546071 |
S(CC1=C(N(N=C1)C2=CC=CC=C2)N3C=CC=C3)CC(O)=O
| 0.759823 | 4.898225 | 5.498225 | 5.598225 | 3.998225 |
O(C1=CC(OC)=CC(OC)=C1)CC(O)CN2C=C(N=C2)C3=CC=CC=C3
| 0.673573 | 5.835733 | 4.935733 | 5.135733 | 5.335733 |
O1CCN(CC1)/C=C/C(=O)C=2C=CC(C3=CC=CC=C3)=CC2
| 0.639103 | 6.09103 | 3.69103 | 5.29103 | 4.39103 |
S(=O)(=O)(N1CCOCC1)C2=CC3=C(N=CC(=C3O)C(=O)NCC=4OC=CC4)C=C2
| 0.644764 | 6.147638 | 3.147638 | 4.947638 | 5.147638 |
ClC1=CC=C(S(=O)(=O)C2=C(NC(=O)C)C=C(C=C2)C(=O)O)C=C1
| 0.879753 | 7.497529 | 6.997529 | 7.497529 | 6.397529 |
O=C(C=1C=CC=CC1)CC=NC2=NC=CC=C2
| 0.591315 | 4.113151 | 3.613151 | 3.113151 | 3.213151 |
O1C=2C=C3N(C(C=C(C3=CC2OC1)C)(C)C)C(=O)C=4C=CC(OC)=CC4
| 0.810791 | 6.707913 | 5.907913 | 5.307913 | 6.007913 |
ClC1=C2C(N=CC=C2)=C(OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)C(=C1)CN4CCOCC4
| 0.377366 | 2.473658 | -0.526342 | 1.973658 | 1.273658 |
S(CC[C@H](NC(=O)C1=NN(C(=O)C2=C1C=CC=C2)C)C3=NC=4C(N3)=CC=CC4)C
| 0.512502 | 3.82502 | 1.22502 | 4.82502 | 3.22502 |
O1C(COC2=CC=C(OCC)C=C2)=CC=C1C(=O)NCC3=CC=CN=C3
| 0.670651 | 5.70651 | 4.80651 | 5.60651 | 5.00651 |
O=C(NC1=CN=CC=C1)NCCCCCCNC(=O)NC2=CN=CC=C2
| 0.517992 | 3.779919 | 2.279919 | 3.979919 | 3.579919 |
ClC=1C=C(N(CC)C(=O)COC=2C=3C(N(C(=O)C2)C)=CC=CC3)C=CC1
| 0.688828 | 6.688285 | 5.488285 | 5.988285 | 4.888285 |
S(CCOC1=CC=C(OCC)C=C1)C2=NC(=CC(O)=N2)C
| 0.481682 | 2.716823 | 1.916823 | 2.116823 | 1.916823 |
ClCC(=O)C=1C=CC(N2N=NC=C2C)=CC1
| 0.60396 | 3.739599 | 3.039599 | 2.939599 | 3.139599 |
N1=C(OC2=C1CCN(CC)CC2)N
| 0.691769 | 3.517694 | 3.317694 | 3.217694 | 2.717694 |
O1N=C(C=2C1=C(O)N(C2O)C3CCCCC3)C4=CC(OC)=C(OC)C=C4
| 0.725286 | 6.75286 | 5.25286 | 6.15286 | 5.55286 |
O=C(N1CCC(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)[C@@H](NC(OC(C)(C)C)=O)CC(C)C
| 0.489767 | 4.29767 | 1.09767 | 3.89767 | 3.09767 |
O=C(N1C(=NN=C1)N)C2=CC(=C(C=C2)C)C
| 0.775968 | 6.65968 | 5.75968 | 5.35968 | 6.35968 |
O(C(C1=CC=CC=C1)(C2=CC=CC=C2)C(OCCCN(CC)CC)=O)CC
| 0.438583 | 1.685834 | 2.085834 | 1.885834 | 0.285834 |
O=C(NC=1C=CC(N(C)C)=CC1)CN2N=C3C(=C2)CCCC3
| 0.943107 | 7.631067 | 7.031067 | 7.931067 | 7.531067 |
S(C=1N=CN=C2C1C=CC=C2)C(C(=O)NC3=CC=4OCOC4C=C3)C
| 0.571779 | 5.517789 | 4.817789 | 5.217789 | 4.617789 |
ClC1=CC=C(S(=O)(=O)CCSC=2N=C(N=C(SC)C2C#N)N)C=C1
| 0.581688 | 3.316877 | 2.816877 | 3.116877 | 3.016877 |
BrC1=C(C=C(N2C(O)=C3C(C4CC3C=C4)=C2O)C=C1)C
| 0.772503 | 5.825034 | 6.725034 | 6.425034 | 5.025034 |
OC=1N(C2=CC=C(C=C2)C)C=C(C1)C(O)NC
| 0.705925 | 4.759248 | 4.559248 | 4.359248 | 3.459248 |
BrC=1C=C(C(=O)N2N=NC=3C2=CC=CC3)C=CC1OC
| 0.72406 | 6.640601 | 6.040601 | 6.040601 | 5.040601 |
ClC1=CC=C(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(OCCO4)CC3)CC2)C=C1
| 0.683031 | 7.130307 | 4.030307 | 5.830307 | 4.630307 |
O(C=1C=C(NC=2N3N=CN=C3N=C(C2)C)C=C(OC)C1)C
| 0.791815 | 6.018155 | 5.818155 | 5.718155 | 5.718155 |
O(C=1C=C2C(C=3C(C2=NN)=CC(OC)=CC3)=CC1)C
| 0.564035 | 4.340347 | 4.040347 | 3.740347 | 2.440347 |
O1C2=CC(C3N4N=C(C=C4C5=C(N3)C(=CC=C5)C)C)=CC=C2OC1
| 0.739562 | 6.995623 | 5.695623 | 5.395623 | 5.995623 |
O(C(=O)C=1N2C(=NC1C)C3=C(C=C2)C=CC=C3)CC
| 0.660242 | 5.102417 | 5.002417 | 4.602417 | 4.702417 |
O(CC(=O)NCCC(C)C)C(=O)C=1C2=C(N=C(C1)C)C=CC=C2
| 0.832523 | 7.72523 | 5.92523 | 6.62523 | 6.22523 |
O=C(NCC12CC3CC(C1)CC(C2)C3)CN4CCCC4
| 0.855016 | 6.650156 | 6.450156 | 5.850156 | 6.150156 |
C1=CC=2C(=C(C3=NN=C(O3)SCC#CCOC(C=4OC=CC4)=O)C=CC2)C=C1
| 0.283199 | 3.731988 | 1.431988 | 2.931988 | 2.431988 |
ClC1=CC=C(SC=2OC(=CC2)/C=N/N3C=NN=C3)C=C1
| 0.69158 | 5.315798 | 4.415798 | 4.715798 | 4.815798 |
N1=C(N(C2=CC=CC=C2)N=C1C=3C=CC=CC3)S
| 0.710791 | 5.607914 | 5.307914 | 5.207914 | 5.207914 |
O(C1=NC(N2N=NC(=C2C)C(=O)C)=NC(=N1)N(CCCC)CCCC)C
| 0.594818 | 4.948181 | 3.148181 | 2.948181 | 2.948181 |
ClC=1C(OCC(=O)NC2=NC=C(Cl)C=C2)=CC=C(Cl)C1
| 0.918907 | 7.689069 | 7.189069 | 7.389069 | 6.589069 |
FC1=CC=2CCC(N(CC(=O)N3CC4=C(NC5=C4C=C(C=C5)C)CC3)C2C=C1)C
| 0.705805 | 8.758047 | 7.458047 | 7.858047 | 6.858047 |
O=C(N)C1CCN(C=2N=C(N=C3N(N=NC32)CC4=CC=CC=C4)C5CC5)CC1
| 0.727806 | 6.678055 | 4.578055 | 4.978055 | 5.378055 |
FC1=CC=C(C=2ON=C(C2)C(=O)NCC=3OC=CC3)C=C1
| 0.80015 | 7.501495 | 6.201495 | 6.901495 | 6.401495 |
O1N=C(N=C1CCC(=O)NC)C2=CC(OCC)=C(OCC)C=C2
| 0.802568 | 6.125679 | 5.125679 | 5.625679 | 5.625679 |
N1(C(C2=CC=CC=C2)C3=CC=CC=C3)CCN(CC1)C
| 0.842342 | 7.02342 | 6.32342 | 6.12342 | 5.82342 |
O=C1N2C[C@@H]3C[C@H](CN(C3)C(=O)C4=CC=C(C=C4)C5=NN=C(NC6=CC=CC=C6)C=7C5=CC=CC7)C2=CC=C1
| 0.345177 | 6.251772 | 2.151772 | 4.051772 | 3.951772 |
O=C(N/N=C\C=1N(C=CC1)C)C=2C=CC(=NC2)C
| 0.654535 | 4.645348 | 4.245348 | 4.245348 | 3.745348 |
ClC=1C(=C(Cl)C=CC1)COC=2C(OC)=CC(=CC2)CNN3N=NN=C3N
| 0.634561 | 5.845612 | 3.845612 | 4.845612 | 4.645612 |
S(O)(=O)(=NC1=CC=C(C(=O)N2CCN(C3=CC=CC=C3)CC2)C=C1)C
| 0.914507 | 8.845071 | 5.045071 | 7.845071 | 7.245071 |
S(C=1N(C(=NN1)C=2SC=CC2)C)CC(=O)NC=3C=C4NN=CC4=CC3
| 0.526958 | 4.369583 | 2.569583 | 4.369583 | 4.269583 |
O1C2=C(C(=O)C(C3=CN(N=C3)C4=CC=CC=C4)=C1)C=C(C(O)=C2CN5CCOCC5)CC
| 0.518478 | 5.984777 | 1.784777 | 3.884777 | 4.284777 |
S=1(O)(O)=CC(N(CC2=CC=C(N(C)C)C=C2)C(=O)COC3=CC=C(C=C3)C)CC1
| 0.675013 | 4.750131 | 3.450131 | 5.350131 | 4.350131 |
O(C1=C(N=C(N=C1C)N)C2=C(O)C=C(OCC(=C)C)C=C2)C=3C(OC)=CC=CC3
| 0.570289 | 4.302887 | 3.702887 | 3.302887 | 4.002887 |
S(=O)(=O)(N1CCCC1)C=2C=C(C=CC2)C(=O)NC=3N(CCC)C=4C(N3)=CC=CC4
| 0.671732 | 6.917319 | 3.517319 | 6.517319 | 5.817319 |
O(C(=O)/C(=C/C=C1C=CN(C=C1)CCCCCC)/C#N)CC
| 0.295587 | 0.855872 | -0.044128 | -0.344128 | 0.155872 |
S1C(C(=O)N2CCN(C3=NC=4C(C=C3C#N)=CC(=CC4)C)CC2)=CC=C1
| 0.700614 | 6.406139 | 3.306139 | 4.406139 | 4.406139 |
O1C23C(C(C1C=C2)C(=O)NCC4=CC=CC=C4)C(=O)N(C3)CCC=5C=C(OC)C(OC)=CC5
| 0.627674 | 6.476739 | 3.276739 | 6.376739 | 5.576739 |
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