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(NC1CCCC=2C1=CC=CC2)C=3C(=CC=CC3)C(O)=O
| 0.913526 | 9.135258 | 8.435258 | 8.035258 | 8.135258 |
S1C2=C(N=C1NC(=O)C=3C(SC)=NC=CC3)C=CC(F)=C2
| 0.746025 | 5.960248 | 5.960248 | 5.860248 | 4.960248 |
O(CC=1N=C2N(C1)C=CC=C2)C=3C=CC(=CC3)C=O
| 0.670456 | 4.904556 | 4.904556 | 4.704556 | 4.704556 |
OC(CC)(CC)C(=O)N=NC=1C=2C(NC1O)=CC=CC2
| 0.747748 | 5.877484 | 5.277484 | 5.177484 | 4.377484 |
O1C=2C(C(=O)C(C3=C(O)C=C(O)C=C3)=C1)=C(O)C=C(O)C2
| 0.545851 | 5.258514 | 4.658514 | 3.458514 | 2.758514 |
ClC1=CC(=C(NC(=O)CSC2=NC(=C(CC3=CC=CC=C3)C(O)=N2)C)C=C1)C(F)(F)F
| 0.370431 | 4.20431 | 0.70431 | 3.40431 | 2.50431 |
N1=C2C(=C(N=C1)NCCCCCCCC)C=CC=C2
| 0.712072 | 5.520723 | 4.720723 | 4.520723 | 4.420723 |
S1C(C=2OC(=NN2)/C=C/C3=CC=CC=C3)=CC=C1
| 0.709559 | 5.695586 | 4.995586 | 5.195586 | 5.395586 |
ClC1=C(S(OC2=C(NC(=O)CCC(=O)O)C=CC=C2)(=O)=O)C(=C(Cl)C=C1C)C
| 0.617884 | 4.678839 | 5.478839 | 5.178839 | 4.478839 |
S=C1NC(C(C(=N1)C)C(=O)C=2C=CC=CC2)C3=CC(OC)=C(OC)C=C3
| 0.645506 | 4.955064 | 4.455064 | 3.955064 | 3.655064 |
FC(F)(F)C1=CC=C(CN2[C@H]3[C@@H](C[C@H]2C(OC)=O)CC[C@H](O)C3)C=C1
| 0.845315 | 7.653153 | 7.153153 | 7.453153 | 5.953153 |
FC1=CC=C(CN(C(C(=O)NCC2OCCC2)C3=CC=CC=C3)C(=O)CNC(=O)C=4OC=CC4)C=C1
| 0.451814 | 4.018137 | 0.218137 | 2.818137 | 3.918137 |
O=C1N(N(C(C1=NC2=C(N(=O)=O)C3=NON=C3C=C2)C)C)C4=CC=CC=C4
| 0.515921 | 3.45921 | 1.15921 | 1.05921 | 2.65921 |
OC1=NC=2C(C(CNC3CCCCC3)=C1)=CC=CC2
| 0.884728 | 8.147281 | 7.347281 | 7.547281 | 6.647281 |
O=C(N1CCCN(CC1)C(=O)C)CC2N(CCNC2=O)CC3=CC(OC)=CC(OC)=C3
| 0.703045 | 5.230452 | 3.330452 | 4.530452 | 4.430452 |
O1C(CN(C(C(=O)NC2CCCCC2)C3=CC=C(OC)C=C3)C(=O)CNC(=O)C=4OC=CC4)CCC1
| 0.521667 | 3.116674 | 1.116674 | 3.316674 | 3.016674 |
BrC1=C(NC(=O)CSC=2SC(NC(=O)C3CCC3)=NN2)C=CC=C1
| 0.541789 | 4.917892 | 3.217892 | 3.917892 | 4.117892 |
S1C(C(=O)N2CCN(CC2)CC(=O)NC3CCCCC3)=CC=C1
| 0.914994 | 7.649936 | 6.249936 | 6.849936 | 6.149936 |
S(=O)(=O)(N(C[C@H]1OC=2C(C(=O)N(C[C@@H]1C)[C@@H](CO)C)=CC(NC(=O)NC3=C(ON=C3C)C)=CC2)C)C4=CC=CC=C4
| 0.363122 | 4.331221 | 0.731221 | 1.031221 | 1.431221 |
O=C(C1C(N(CCC)C(=O)NC1=O)=N)CN(CC(=O)NC2=C(C=C(C=C2C)C)C)C
| 0.556822 | 5.768216 | 2.968216 | 4.668216 | 2.868216 |
S1C2=C(CCCC2)C(=C1NC(=O)C=3C=CC(N4C(O)=C5C([C@@H]6C[C@H]5C=C6)=C4O)=CC3)C(OCC)=O
| 0.328489 | 4.484891 | 0.084891 | 2.784891 | 1.484891 |
O=C1N(C(=O)NC12CCCC=3C2=CC=CC3)CC(=O)N(CCC4=CC(OC)=C(OC)C=C4)C
| 0.653798 | 6.43798 | 3.03798 | 5.03798 | 5.13798 |
O1C2=C(C(=O)C(=C1C)C3=CC=C(OC)C=C3)C=CC(OC(=O)N(CC)CC)=C2
| 0.64508 | 5.550804 | 2.750804 | 4.850804 | 3.950804 |
N1(C[C@@]2(CC1)CCCNC2)C3=CC=C(C=C3)C4=CC=CC=C4
| 0.901853 | 8.718528 | 6.918528 | 7.918528 | 7.418528 |
O=C1N(CCCOC2=C(N(=O)=O)C=CC(=C2)C)C(=O)NC1(C)C
| 0.373553 | 2.13553 | 1.93553 | 1.73553 | 1.33553 |
ClC1=CC(C(=S)N2CCCCC2)=CC=C1O
| 0.779904 | 5.099043 | 5.199043 | 4.799043 | 4.199043 |
O=C(N(CC(C)C)C1C(N(CC(C)C)C(=O)NC1=O)=N)CN2CCN(CC2)C3=CC=C(N(=O)=O)C=C3
| 0.387551 | 2.675505 | 0.275505 | 1.375505 | 1.075505 |
S=C(NC=1C=C(C=CC1)C)/N=C(/NC=2N=C3C(=C(N2)C)C=CC(=C3)C)\N
| 0.365177 | 4.951765 | 2.451765 | 3.251765 | 2.551765 |
FC=1C=C([C@@H]2NC(=O)N(C(=C2C(OC)=O)C)CC)C=CC1
| 0.870049 | 5.800489 | 6.800489 | 6.300489 | 5.100489 |
C=1C=C(C=CC1)[C@H]([C@H](N)C2=CC=CC=C2)N
| 0.820372 | 6.50372 | 5.80372 | 5.60372 | 5.00372 |
S(=O)(=O)(NC1=CC=C(C=C1)C2=NN=C(OC)C=C2)C3=CC(N(=O)=O)=C(C(N(=O)=O)=C3)C
| 0.424158 | 4.641583 | 1.041583 | 4.441583 | 3.541583 |
O=C1N(C(=N)C(=NO)C(=O)N1C)C
| 0.385115 | 0.65115 | -0.34885 | 0.45115 | 0.05115 |
O=C(N1CCC2=C1C=CC(=C2)CNC(=O)C=3OC=CC3)C4=CC(=CC=C4)C
| 0.771231 | 8.912309 | 5.612309 | 7.912309 | 6.812309 |
O1C(C(=O)N2C(C=3C(CC2)=CC(OC)=C(OC)C3)C)=CC=4C1=CC=CC4
| 0.709237 | 5.692371 | 3.392371 | 4.992371 | 5.392371 |
ClC1=CC(NS(=O)(=O)C2=C(C=C3NC(=O)COC3=C2)C)=C(OC)C=C1OC
| 0.782296 | 7.322961 | 5.722961 | 7.122961 | 6.022961 |
S(=O)(=O)(N1CCOCC1)C=2C=C(NC(=S)N/N=C(/CCC(C)C)\C)C(N3CCOCC3)=CC2
| 0.321584 | 2.01584 | -1.48416 | 1.11584 | 0.81584 |
S1C(C(=O)N(CC(=O)N(CC(C)C)C2C(N(CC(C)C)C(=O)NC2=O)=N)C)=CC(=C1C)CC
| 0.569115 | 4.291152 | 0.991152 | 2.591152 | 3.391152 |
O=C(N1CC(CCC1)C2=CC=CC=C2)/C=C/C=3OC=CC3
| 0.80375 | 7.037495 | 5.637495 | 5.937495 | 6.037495 |
O=C(C1=NN(C2=CC=CC=C2)C=C1C(O)=O)C=3C=CC=CC3
| 0.750452 | 6.404518 | 6.304518 | 6.404518 | 5.704518 |
S1C(C(=O)NNC(=O)CC=2C=3C(C=CC2)=CC=CC3)=CC=C1
| 0.730851 | 7.208508 | 5.408508 | 5.808508 | 6.008508 |
OCCC=1C=2C(NC1)=C(CC)C=CC2
| 0.763009 | 4.930092 | 4.430092 | 4.330092 | 4.730092 |
S1C(=C(C=C1)C)/C=N/NC(=O)C=2C=CN=CC2
| 0.665539 | 4.255393 | 3.855393 | 3.955393 | 3.455393 |
ClC1=C(N(=O)=O)C=C(C(=O)NCCC2=CC=CC=C2)C=C1
| 0.680656 | 5.806564 | 5.606564 | 5.306564 | 5.006564 |
S1(=O)(=O)N(C(=O)C2=C1C=CC=C2)CC(=O)NC3=NC=CC=N3
| 0.869106 | 7.891065 | 7.291065 | 7.391065 | 7.591065 |
ClC=1C(C2NC(=O)NC(O)(C2C(=O)C)C(F)(F)F)=CC=CC1
| 0.774061 | 5.340607 | 5.940607 | 4.940607 | 4.640607 |
S1C(C=2ON=C(N2)C3=CC(N(=O)=O)=CC=C3)=CC=C1
| 0.53936 | 4.293599 | 3.793599 | 3.193599 | 3.493599 |
S1C(=NN=C1NC(=O)COC2=CC=C(C=C2)C)CC(OCC)=O
| 0.778083 | 6.680833 | 5.780833 | 5.680833 | 5.180833 |
ClC1=CC=C(CN(S(=O)(=O)C)C=2C=CC(=CC2)C(=O)NCC=3N=CC=CC3)C=C1
| 0.62154 | 5.815397 | 2.715397 | 5.915397 | 5.115397 |
OC=1N(C(O)=C2C3CC(C21)CC3)C=4C=C(C=CC4)C(=O)NC5=C(C=CC=C5)C
| 0.615573 | 7.055728 | 3.455728 | 6.555728 | 6.155728 |
FC=1C=CC(NC(=O)CN(C(=O)CN2C(O)=C(N=C2O)CCC3=CC=CC=C3)C)=CC1
| 0.512435 | 4.824352 | 2.824352 | 4.824352 | 3.824352 |
O(CC(=O)N1CCCC1)C=2C=3C(N(CC)C(=O)C2)=CC=CC3
| 0.867822 | 6.978224 | 7.578224 | 6.978224 | 6.278224 |
N(N1C=NN=C1)C/C=C/C2=CC=CC=C2
| 0.813565 | 5.435651 | 5.035651 | 4.835651 | 4.935651 |
S(=O)(=O)(N1CCOCC1)C2=CC(=C(F)C=C2)C(=O)NC=3C=CC(OC(F)F)=CC3
| 0.761933 | 7.419333 | 4.719333 | 7.119333 | 6.819333 |
S1C(NC(=O)CN(CC)CC)=C(C(=C1C)C)C(=O)C=2C=CC(=CC2)C
| 0.755341 | 5.253407 | 5.353407 | 5.153407 | 4.753407 |
O=C(NNC=1N=CN=C2C1C=CC=C2)C
| 0.715284 | 4.852842 | 4.652842 | 4.452842 | 4.252842 |
O=C(NC1CCCCC1)NCCC=2CCCCC2
| 0.73654 | 6.165404 | 5.465404 | 4.965404 | 5.365404 |
O=C(NN=CC=1C=CC(N(C)C)=CC1)C2=CC=CN=C2
| 0.680447 | 5.004471 | 3.004471 | 4.604471 | 4.304471 |
O=C(NN=CC1=CC(OC)=CC=C1)CCCC(=O)NN=CC2=CC(OC)=CC=C2
| 0.475764 | 3.657638 | 2.157638 | 3.857638 | 3.257638 |
O=C1N(N=C(C2=C(N(N=C21)C3=CC=CC=C3)C)C)CCC(=O)NC4=C(CC)C=CC=C4
| 0.51945 | 5.894497 | 2.694497 | 5.194497 | 5.694497 |
FC1=CC(OC(C)C)=C(C2=NNC(=C2)C(=O)NCC3=NC=CC=C3)C=C1
| 0.711532 | 7.415321 | 4.815321 | 6.515321 | 6.415321 |
S(=O)(=O)(NC=1C=CC(=CC1)C)C=2C=CC(C(=O)N3CCN(CC3)C(OCC)=O)=CC2
| 0.785317 | 7.853169 | 4.353169 | 7.453169 | 5.253169 |
O(CCNC(=O)CCC1=CC=CC=C1)C2=CC(=C(C=C2)C)C
| 0.795154 | 6.651539 | 6.351539 | 5.951539 | 6.451539 |
C([N+]1=CC=CC(=C1)NC(/C=N/O)=O)C[N+]=2C=CC=C(C2)NC(/C=N/O)=O
| 0.235351 | 0.853511 | -0.046489 | 0.853511 | 0.353511 |
S(=O)(=O)(N1CCCC1)C=2C=C(C=3N4CCCCCC4=NN3)C=CC2
| 0.856014 | 7.960144 | 7.660144 | 7.460144 | 7.960144 |
S(CC1=CC=CC=C1)C=2SC(=O)/C(/N2)=C/C(=C/C3=CC=CC=C3)/C
| 0.677677 | 6.476771 | 5.376771 | 5.576771 | 5.576771 |
S(CC(=O)C=1C=CC(OC)=CC1)C=2N=C3N(C=CC(=C3)C)C(=O)N2
| 0.523938 | 4.539385 | 4.139385 | 4.439385 | 3.939385 |
O1C(CCC1)CNC(=O)C(N2N=C(C(N(=O)=O)=C2C)C)C
| 0.651156 | 4.311562 | 4.111562 | 3.611562 | 3.511562 |
OC(=O)C1=CC=2N=CN(C3C(C(CCC3)C)C)C2C=C1
| 0.905826 | 7.658262 | 8.258262 | 6.758262 | 6.058262 |
S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)C)C2=CC=C(OC)C=C2
| 0.76119 | 6.111898 | 5.911898 | 6.211898 | 5.411898 |
FC1=C(NC(=O)CN(C(=O)CC=2OC(O)=C3C2C=CC=C3)C)C=CC(F)=C1F
| 0.653624 | 6.936235 | 4.936235 | 6.036235 | 6.236235 |
O=C(NC1=C(C=2C=CC=CC2)C=CC=C1)CCC3CCCC3
| 0.799828 | 6.898284 | 6.398284 | 6.998284 | 6.198284 |
S1C=2C(N(C3=CC=C(OCC)C=C3)C1=S)=NC(SCC(=O)NCC=4OC=CC4)=NC2O
| 0.221173 | 1.911728 | -1.688272 | 0.611728 | 0.111728 |
S(=O)(=O)(N1CCN(CC1)CC=2N=C(ON2)CCC(=O)N3CCCCC3)C4=CC(=C(F)C=C4)C
| 0.598573 | 6.085727 | 3.285727 | 6.685727 | 4.685727 |
ClC=1C=C(NC(=O)C(OC(=O)C2=NN(C(=N2)C=3C=CC=CC3)C4=CC=CC=C4)C)C=C(Cl)C1
| 0.371689 | 4.416889 | -0.483111 | 4.116889 | 2.316889 |
S(=O)(=O)(NC=1C=CC(OCC)=CC1)C=2C=CC(C(=O)NCC3(N(C)C)CCCCC3)=CC2
| 0.594203 | 5.142031 | 3.042031 | 5.742031 | 4.342031 |
O(CCN1N=NC2=C(C1=O)C=CC=C2)C3=CC=C(OCC)C=C3
| 0.698431 | 6.184306 | 4.984306 | 5.284306 | 5.584306 |
C1=C(C(=CC(=C1N(=O)=O)N2CC2)C(N)=O)N(=O)=O
| 0.468711 | 1.987113 | 1.187113 | 1.587113 | 1.087113 |
S1C(=NC(C2=CC=3NC(=O)COC3C=C2)=C1)NCCC4=CC=CC=C4
| 0.73393 | 7.539303 | 5.339303 | 6.639303 | 7.039303 |
ClC1=CC=C(C=2ON=C(C(=O)N3CCN(CC3)C4=CC=CC=C4)C2)C=C1
| 0.702761 | 7.327612 | 3.927612 | 5.827612 | 5.327612 |
FC=1C=C(NC(OC2C3(CC2)CCC(CC3)C4=CC=CC=C4)=O)C=C(F)C1
| 0.716348 | 8.563478 | 5.663478 | 6.063478 | 6.363478 |
O=C(O)C(CC1=CC=CC=C1)CC(=O)NC=2C=CC=CC2
| 0.856185 | 7.861847 | 7.161847 | 6.661847 | 7.161847 |
O1N=C(N=C1CN(C(C)C)C(=O)C2=C(OC=C2)C)C=3C=CC=CC3
| 0.715129 | 5.851285 | 6.051285 | 5.751285 | 5.351285 |
O(CC(O)CN(CC1=CC=CC=C1)C)C2=CC=C(CNCC=3C(=NN(C3)C)C)C=C2
| 0.510867 | 3.908674 | 2.208674 | 3.808674 | 4.308674 |
O=C\1N(C(=C/C1=C\C2=CC=C(N(=O)=O)C=C2)C3=CC=CC=C3)C=4C=CC(O)=CC4
| 0.398863 | 4.588628 | 0.788628 | 3.288628 | 2.888628 |
OC1(C=2C(N(C1=O)C(C)C)=CC=CC2)C3=C(N(N=C3C)C4=CC=C(C=C4)C)N
| 0.735755 | 6.757547 | 4.757547 | 6.257547 | 5.557547 |
ClC=1C=C(NC(=S)N(CC=2C=C3C(N(CCC3)CC)=CC2)CCN4CCOCC4)C=CC1
| 0.590439 | 4.90439 | 1.50439 | 4.50439 | 4.80439 |
S(CC(=O)N1CCCC1=O)C=2N(C=3C(N2)=CC=CC3)CC
| 0.813317 | 6.133171 | 6.233171 | 6.033171 | 6.533171 |
O=C(N(C1CCN(CC1)C(=O)C)C(C)C)NC=2C(OC)=CC=C(C2)C
| 0.909256 | 7.49256 | 6.89256 | 6.39256 | 6.29256 |
O=C(N1CCN(CC1)CC2=CC=3OCOC3C=C2)C4=CC(=CC(=C4)C)C
| 0.851648 | 8.216481 | 5.816481 | 6.816481 | 7.116481 |
FC1=CC=C(N2N=CC=3C(N4CCN(CC4)CC)=NC=NC23)C=C1
| 0.73762 | 6.4762 | 3.9762 | 5.3762 | 4.9762 |
S1C(NC(=O)/C=C/C2=CC=C(OCC)C=C2)=C(C(=C1C(OCC)=O)C)C(OCC)=O
| 0.465597 | 3.255965 | 0.455965 | 2.055965 | 2.555965 |
S1(=O)(=O)N(CC(N(CCOC(=O)C2=CC(=CC(=C2)C)C)C)C1)CC=3N=NN(C3)CC4=CC(F)=CC=C4
| 0.403793 | 4.537932 | -0.562068 | 3.637932 | 2.737932 |
S=C(N(CCCN1CCCCC1)CC=2OC=CC2)NC3=C(C=CC=C3)C
| 0.715474 | 5.054737 | 4.854737 | 4.754737 | 4.854737 |
ClC=1C(=CC=2OCOC2C1)/C=N/NC(=O)C3=CC=4OCCOC4C=C3
| 0.672087 | 6.620872 | 3.320872 | 6.020872 | 5.420872 |
O=C(NC1CCCCC1)CCC(=O)O
| 0.716787 | 3.667868 | 3.467868 | 3.467868 | 3.567868 |
FC(F)(F)C1=CC(N2CCN(CCCN3C(=O)C4N(CCCC4)C3=O)CC2)=CC=C1
| 0.682147 | 7.021468 | 5.621468 | 6.221468 | 6.121468 |
SC(NC=1C=C2N=C(C(=NC2=CC1)C)C)=NCC=C
| 0.390477 | 2.504769 | 1.004769 | 1.304769 | 1.204769 |
S(=O)(=O)(NC=1SC=CN1)C2=CC(N(=O)=O)=C(C=C2)C
| 0.688086 | 4.580863 | 4.780863 | 4.480863 | 4.380863 |
ClC=1C(OCC=2C=CC(C(=O)NC3=NN(CC=4C(F)=CC=CC4)C=C3)=CC2)=CC=CC1
| 0.41346 | 5.034597 | 2.534597 | 5.434597 | 4.334597 |
S=C(N1CCN(CC1)C2=CC=CC=C2)NC3=C(C=CC=C3)C(OC)=O
| 0.674553 | 5.345533 | 4.845533 | 5.045533 | 4.045533 |
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