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(C1CCN(CC1)CC2=CC(OCC)=CC=C2)C=3C=CC(C(=O)N4CCCC4)=CC3
| 0.682489 | 5.824891 | 3.624891 | 6.224891 | 6.524891 |
S(=O)(=O)(NC1=C(C=CC=C1)C(=O)NN=CC=2C(OCC(=O)O)=CC=CC2)C=3SC=CC3
| 0.332736 | 3.227362 | 1.327362 | 2.427362 | 1.827362 |
ClC1=CC(N2CCN(CC2)C(=O)C=3C(=O)C=4C(N(C3)CC)=CC=C(S(=O)(=O)N5CCCCC5)C4)=C(C=C1)C
| 0.471974 | 5.819744 | 1.319744 | 4.219744 | 3.619744 |
S1C2=NC=NC(N3CCN(CC3)CC4=CC=C(F)C=C4)=C2C(=C1)C5=CC=C(F)C=C5
| 0.465429 | 3.654294 | 1.354294 | 2.954294 | 3.254294 |
S(CCCC(=O)NCCO)C=1N=C2OC(=C(C2=C(N1)N)C)C
| 0.400498 | 2.704982 | 1.204982 | 1.504982 | 0.804982 |
ClC=1C(S(=O)(=O)N(CC)C2=CC=CC=C2)=CC(NC(=O)COC(=O)C3CC3)=CC1
| 0.639579 | 5.495794 | 3.995794 | 4.995794 | 3.295794 |
O=C1N(C(=C(CC1CC(=O)NCC=2OC=CC2)C(=O)N(C(C)C)C(C)C)C)CC3=CC=CC=C3
| 0.600063 | 4.500634 | 2.000634 | 3.400634 | 3.800634 |
O=C(NCC(=O)N/N=C\C=1C=CC(=CC1)C(=O)O)C(C2=CC=CC=C2)C3=CC=CC=C3
| 0.388319 | 4.683187 | 1.983187 | 3.883187 | 1.383187 |
ClC1=CC(=C(OCC(=O)N(CC2=CC=C(OC)C=C2)CC=3OC=CC3)C=C1)C
| 0.542541 | 4.225407 | 2.725407 | 4.125407 | 3.825407 |
O=C1N(CCC1)C=2C=CC(=CC2)C(=O)NN/C=C\3/C=C(OC)C(=O)C=C3
| 0.785347 | 7.753469 | 4.753469 | 7.253469 | 6.653469 |
O=C(O)C1CCN(CC1)C(=O)C=2OC=CC2
| 0.817761 | 5.177605 | 4.977605 | 5.177605 | 4.877605 |
O=C(N1N=C(C=C1C)C)C2=C(C(N(=O)=O)=CC=C2)C
| 0.612466 | 3.92466 | 4.82466 | 4.02466 | 3.12466 |
S1C(=NC=2C1=CC=CC2)C(OC(=O)C3=CC=4C=5C(C=CC4OC3=O)=CC=CC5)C
| 0.227622 | 3.776223 | 0.776223 | 3.076223 | 2.076223 |
S(=O)(=O)(N1CCN(CC1)C=2C(F)=CC=CC2)C3=C(OC)C=CC(=C3)C=4ON=C(C4)C
| 0.617047 | 5.570471 | 3.170471 | 4.970471 | 5.270471 |
ClC1=C(NC(=O)C(=O)N/N=C/C2=CC=3OCOC3C=C2)C=CC=C1
| 0.506581 | 5.165811 | 1.765811 | 4.965811 | 4.465811 |
ClC=1C=C(C=2N(N3C(=NN=C3SC2C(=O)C)C=4C=CC(OC)=CC4)C(=O)C)C=CC1Cl
| 0.539319 | 3.493187 | 0.893187 | 2.193187 | 2.693187 |
O(C1=CC=C(C(CCNCC2=CC(OC)=C(OC)C=C2)C3=CC=CC=C3)C=C1)C(C)C
| 0.398648 | 3.386479 | 0.986479 | 2.686479 | 2.686479 |
BrC=1C(=CC(OC)=C(OCC=C)C1Br)/C=N/NC=2C=C(C=CC2)C(=O)O
| 0.315866 | 1.358658 | 1.058658 | 1.258658 | 0.258658 |
O=C(N1C2CCC1CC(NC(=O)NC3CCCCC3)C2)NC4CCCCC4
| 0.70322 | 6.732196 | 4.532196 | 6.432196 | 5.032196 |
S=C(N1CC2=C(N3N=NC=C3C1)C=CC(=C2)C4=CC=CC=C4)NCCC5=CC=CC=C5
| 0.492231 | 5.722309 | 3.022309 | 4.022309 | 4.422309 |
ClC=1C=CC(NC(=O)CC2N(CC=3OC=CC3)C(=S)N(C2=O)C)=CC1
| 0.811465 | 6.414651 | 5.114651 | 5.214651 | 5.714651 |
S(=O)(=O)(NC=1C=CC(=CC1)C)C=2C=C(C(=O)NC3CCN(CC3)CC4=CC=CC=C4)C=CC2
| 0.550773 | 7.907727 | 3.307727 | 6.907727 | 5.207727 |
C1=CC=C2C(=C1)C(=CC(=N2)NC3=CC=CC=C3)NC(=O)C4CCCC4
| 0.698504 | 7.385043 | 6.285043 | 6.285043 | 6.285043 |
S(=O)(=O)(CCC(=O)N1CC(CC(C1)C)C)C2=C(C=C3NC(=O)COC3=C2)C
| 0.843081 | 8.030814 | 6.030814 | 8.130814 | 7.330814 |
S(C1=NC=NC=2N(C3OCCCC3)C=NC21)CCCC
| 0.479971 | 2.199712 | 2.199712 | 1.999712 | 1.299712 |
FC(F)(F)C=1N2N=C(C=C2N=C(C(C)C)C1)C(=O)NC=3C=CC(N4N=NN=C4)=CC3
| 0.548461 | 6.484606 | 2.384606 | 5.384606 | 4.084606 |
S1(=O)(=O)N=C(NCCNC(=O)C=2C=CC=CC2)C=3C1=CC=CC3
| 0.824005 | 8.240045 | 6.440045 | 7.540045 | 7.240045 |
S(=O)(=O)(N1CCOCC1)C=2SC(=CC2)CC(=O)NCC(=O)NC=3C(=C(C=CC3)C)C
| 0.666547 | 7.465469 | 3.165469 | 6.865469 | 5.765469 |
S(=O)(=O)(NC(=O)C1(N(CC1)C(=O)CC2=CC(=CC(=C2)C)C)C)C3=CC=C(OC)C=C3
| 0.759466 | 7.994664 | 4.594664 | 6.094664 | 5.594664 |
O=C(NC1CCN(CC1)CC2=CC=CC=C2)C3=CN4C(N(CCOC)CC)=C(N=C4C=C3)CC
| 0.496063 | 4.76063 | 1.26063 | 2.86063 | 2.46063 |
S(=O)(=O)(N1C2=NC(C(=C3N(C4=C([C@@]32C[C@H]1C(OC)=O)C=C(OC)C=C4)C)C(OC)=O)C(OC)=O)C5=CC=C(C=C5)C
| 0.364508 | 0.645078 | -0.754922 | -0.154922 | 1.045078 |
ClC=1C(=C(Cl)C=NC1NC(=O)COC(=O)C2=CC=3OCOC3C=C2)C
| 0.81635 | 8.1635 | 6.9635 | 7.5635 | 7.0635 |
O=C1C=2C(N(CCCCC)C(=O)C1C(=O)NC3=C(C=CC=C3)C)=CC=CC2
| 0.622925 | 5.229254 | 5.029254 | 4.529254 | 3.829254 |
BrC1=CC=C(COC(=O)C=2C(SC)=NC=CC2)C=C1
| 0.625635 | 3.856351 | 3.756351 | 3.856351 | 3.256351 |
BrC1=CC(F)=C(NS(=O)(=O)C=2C(=NC(O)=NC2O)C)C=C1
| 0.752223 | 5.822235 | 5.822235 | 5.722235 | 5.022235 |
S(C=1N=NC=C2C1C=CC=C2)CC(=O)NC=3C=CC(OC)=CC3
| 0.728718 | 6.887183 | 5.987183 | 6.287183 | 5.687183 |
S(C(C(=O)NC=1C=C2OCCOC2=CC1)C)C=3N(N=NN3)C
| 0.843133 | 6.831331 | 6.831331 | 6.331331 | 6.431331 |
S(C=1N(N=NN1)C=2C(=CC(=CC2)C)C)CC(=O)NNC(=O)C=3OC=CC3
| 0.514047 | 5.340469 | 3.340469 | 3.740469 | 3.940469 |
O1CCN(CC1)C2=NC=NC=3N(N=NC23)C4=CC=CC=C4
| 0.699468 | 5.794681 | 5.894681 | 5.694681 | 4.494681 |
ClC=1SC(CN(C(C)C(=O)NC2=C(OC)C=CC=C2)C)=CC1
| 0.868944 | 6.789441 | 6.489441 | 5.789441 | 6.589441 |
S(=O)(=O)(N1CCCC1)C2=CN=C(O)C=C2
| 0.803072 | 4.630724 | 4.630724 | 4.830724 | 4.530724 |
ClC1=CC=C(C2=CN(C(C)C)C(=O)C(=C2)C#N)C=C1
| 0.838079 | 6.780791 | 6.280791 | 5.880791 | 5.580791 |
S1C(/C=C\2/C(=C(N(CC3=CC=CN=C3)C2=O)C)C(OC)=O)=CC=C1
| 0.634018 | 3.840181 | 3.040181 | 3.340181 | 2.640181 |
S(C=1NC(=C(N1)C=2C=CC=CC2)C3=CC=CC=C3)CC(=O)NC=4SC=CN4
| 0.456481 | 4.264808 | 2.064808 | 4.464808 | 3.164808 |
S(=O)(=O)(NC1=NC=CC=C1)C2=C(N(C(=C2C(OCC)=O)C)C)C
| 0.843017 | 5.83017 | 5.93017 | 5.93017 | 4.83017 |
O1[C@H](OCC2=CC=C(C=C2)CO)C=C(C=C1C(=O)N3CCN(CC3)CC4=CC=5OCOC5C=C4)C6C(=O)C7=C(OC6)C=CC=C7
| 0.407454 | 5.474543 | 1.574543 | 4.874543 | 4.574543 |
FC(F)(F)C=1C=C(CN2C(=O)C(=CC=C2)C(=O)N(C)C)C=CC1
| 0.870882 | 7.708825 | 7.808825 | 6.908825 | 6.908825 |
O1CCC(CC1)(C2=CC=C(OC)C=C2)C(=O)NC=3C=CC=CC3
| 0.941365 | 7.913655 | 7.213655 | 7.413655 | 7.613655 |
S=C(N1C(CCCC1)CO)NC=2C(=CC=C(C2)C)C
| 0.815546 | 5.955465 | 5.855465 | 5.755465 | 5.255465 |
S(C=1N(C(=NN1)C2CCCCC2)CC=C)CC(=O)NC(=O)NC
| 0.612548 | 4.325484 | 3.425484 | 4.225484 | 3.825484 |
S1C(=NC(CCNC(=O)CC2=CC(OC)=C(OC)C=C2)=C1)C3=CC(F)=CC=C3
| 0.623656 | 5.636562 | 4.836562 | 4.936562 | 5.036562 |
O(C=1C(NC2=NC(NC=3C(OC)=CC=CC3)=CC(=N2)C)=CC=CC1)C
| 0.699765 | 5.997645 | 5.097645 | 5.797645 | 4.997645 |
BrC1=CC=C(N2C(=C(C(=O)C[N+]34CCN(CC3)CC4)C=C2C)C)C=C1
| 0.578946 | 4.689457 | 3.989457 | 3.289457 | 3.089457 |
S(=O)(=O)(N(C)C)C=1C=C(C=2N(C3=C(OC)C=CC(OC)=C3)C(S)=NN2)C=CC1
| 0.616844 | 3.468435 | 1.968435 | 3.168435 | 3.168435 |
O=C(N1CCN(CC1)C2=CC=CC=C2)CCC3=C(N4N=C(N=C4N=C3C)C)C
| 0.697087 | 6.970875 | 3.670875 | 6.370875 | 6.070875 |
C1(=C(C=C2C=3[N+](=CC=4C(=CC=C(C4OC)OC)C3)CCC2=C1)O)OC
| 0.745861 | 5.958611 | 5.358611 | 5.158611 | 5.258611 |
S1C2=C(C=C1C(=O)NCCCN3C(CCCC3C)C)COC=4C2=CC=CC4
| 0.760543 | 8.005433 | 5.205433 | 6.605433 | 6.305433 |
O1C2=NC(NC(=O)C2=CC=3C1=CC=CC3)C4=CC=CC=C4
| 0.870256 | 8.30256 | 7.00256 | 7.60256 | 7.60256 |
O=C(N1CCN(CC1)C2=NC=CC=C2)CCC3CCCN(C3)C(=O)C=4C=CC(N(C)C)=CC4
| 0.678222 | 6.782215 | 4.082215 | 6.482215 | 6.582215 |
S(O)(O)(=NC(=O)C1(CCN(C1)C(=O)C=2OC=3C(C2C)=CC=CC3)C)=CCC
| 0.776736 | 6.36736 | 4.56736 | 5.56736 | 5.56736 |
S(C=1OC(=NN1)CCCCCNC(OC(C)(C)C)=O)CC=2C(=CC=CC2)C
| 0.483416 | 3.734164 | 2.434164 | 3.634164 | 2.734164 |
O1C=2C=C(N3N(O)/C(=N\CCC=4CCCCC4)/C(=N3)N(=O)=O)C=CC2OCC1
| 0.364296 | 3.942963 | 0.842963 | 2.742963 | 2.442963 |
FC=1C=C(C(=O)C2=CC3=C(N(C(=O)NC3=O)C)N=C2)C(O)=CC1
| 0.677223 | 6.072225 | 5.672225 | 6.172225 | 5.872225 |
OC=1N(C(O)=C2C3C4C(C4)C(C21)C=C3)CC(OC5=CC=CC=C5)=O
| 0.517477 | 4.374769 | 3.274769 | 3.974769 | 3.674769 |
FC(F)(F)C=1C=C(/C=C/C(OCC(=O)N2CCN(CC2)C3=CC=CC=C3)=O)C=CC1
| 0.549993 | 6.09993 | 4.09993 | 5.59993 | 5.19993 |
SC=1N(C(=NN1)COC2=CC=C(C=C2)C)C3=CC=C(OC)C=C3
| 0.729303 | 5.693028 | 5.493028 | 4.393028 | 4.793028 |
S(C=1N(CC=2OC=CC2)C(=NN1)C=3OC=CC3)CC4=CC=CC=C4
| 0.485829 | 3.358288 | 3.358288 | 3.258288 | 2.658288 |
ClC1=CC=C(CNC=2C=3C(N=C(O)C2C=O)=CC=CC3)C=C1
| 0.714281 | 6.642809 | 5.942809 | 5.742809 | 4.642809 |
FC(F)(F)C(=O)NC(CC=1CCCCC1)C2=CC(OC)=CC=C2
| 0.81873 | 6.487295 | 6.687295 | 6.387295 | 5.987295 |
C(C=1C=C(C=NC1)Br)(=O)NCCN2CCOCC2
| 0.897353 | 6.473526 | 5.773526 | 6.073526 | 5.673526 |
S(C=1N=C(NC1C2=CC=C(C=C2)C)C3=CC(OC)=C(OC)C=C3)CC(=O)NC=4C=C5OCCOC5=CC4
| 0.295101 | 3.751009 | -0.848991 | 3.051009 | 2.851009 |
S1C2=C(N=C1C3=CC=C(NC(=O)COC(=O)C=4OC=CC4)C=C3)C=CC(=C2)C
| 0.499672 | 5.596723 | 2.396723 | 4.496723 | 3.296723 |
ClC1=CC(NC(=O)N(CCC(C)C)C(C=2SC=CC2)C)=CC=C1Cl
| 0.589813 | 4.698127 | 3.898127 | 3.498127 | 3.198127 |
BrC=1C=C(N(C/C(=N\O)/C=2SC(=NC2C)C(OCC)=O)CC=C)C=CC1
| 0.219217 | -0.10783 | -0.30783 | 0.19217 | -0.60783 |
FC1=CC=C(C2CC=3N=C(N=CC3C(=O)C2)NCC=4OC=CC4)C=C1
| 0.785456 | 8.154564 | 4.954564 | 7.654564 | 7.054564 |
S(C=1N(C(=NN1)C=2C=CC(OC)=CC2)C)CC(=O)NC=3SC=4C(N3)=CC=CC4
| 0.485734 | 4.657341 | 2.157341 | 5.557341 | 3.957341 |
O1C(=NC(=C1NC)C#N)/C=C/C2=CC(OC)=CC=C2
| 0.909072 | 6.790717 | 6.290717 | 5.890717 | 6.390717 |
ClC=1C=C(NC(=O)CN2C3=NC=CC=C3C(=O)N(C2=O)CC=4SC=CC4)C(OC)=CC1
| 0.480975 | 3.209752 | 1.009752 | 3.209752 | 2.809752 |
BrC=1C(=CC=C(N=NC=2C(=NN(C3=CC=CC=C3)C2O)C)C1)C
| 0.629144 | 5.79144 | 2.69144 | 5.79144 | 4.29144 |
O(C=1C=C2C(NCCC2=CC1OC)C3=CC(OC)=CC=C3)C
| 0.942011 | 8.520109 | 7.920109 | 7.020109 | 6.620109 |
ClC=1C(CC(=O)N(CC2=CC=CC=C2)C3=NC=CC=C3)=C(F)C=CC1
| 0.66783 | 5.178295 | 5.978295 | 4.578295 | 4.578295 |
O=C1N(CCC1)CCCNC(=O)COC=2C=3C(=C(C(OC3C=C(C2)C)=O)C)C
| 0.582243 | 6.322427 | 3.822427 | 4.722427 | 4.822427 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC=2C=CC(=CC2)C(F)(F)F)C3=CC=C(N4CCCC4=O)C=C3
| 0.682447 | 7.124467 | 4.824467 | 5.424467 | 6.724467 |
BrC1=C(N(N=C1C)C(=O)CN2N=C(N(=O)=O)C=C2)C
| 0.631136 | 4.311361 | 3.811361 | 4.311361 | 3.811361 |
ClC=1C(=CC=C(Cl)C1)C=NNC(=O)C2=CC=CC=C2
| 0.679175 | 6.391749 | 5.191749 | 4.691749 | 4.391749 |
P(OCC)(OCC)(=O)C(NC=1C=CC=CC1)C=2C(=CC=CC2)C(F)(F)F
| 0.557664 | 3.576641 | 3.776641 | 2.476641 | 2.176641 |
O(C(=O)C=1C(NC2=C(OC)C=C(OC)C=C2)=C3C(=NC1)C4=C(C=C3)C=CC=C4)CC
| 0.347426 | 1.874262 | 0.674262 | 1.674262 | 1.074262 |
ClC1=CC=C(CNC=2N(C(C)C)C=3C(N2)=CC=CC3)C=C1
| 0.743634 | 6.236339 | 6.536339 | 6.536339 | 5.836339 |
N1(CCC(CC1)C)C=2N=CN=C3C2C=CC=C3
| 0.749792 | 5.69792 | 5.79792 | 5.69792 | 3.99792 |
S(=O)(=O)(N(CC(=O)N1CCN(CC1)C(OCC)=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C
| 0.581508 | 5.015078 | 2.415078 | 3.915078 | 4.015078 |
BrC1=C(NC(=O)CN2C(O)=C(N=C2O)CC3=CC=CC=C3)C=CC(=C1)C
| 0.593412 | 4.734125 | 3.534125 | 4.834125 | 4.834125 |
ClC=1C=C2N=CC=C(N3CCN(S(=O)(=O)N(C)C)CC3)C2=CC1
| 0.84326 | 6.932598 | 6.032598 | 5.432598 | 5.532598 |
S=1(O)(O)=CCN(CC1)CC=2OC(=CC2)C
| 0.758659 | 4.286588 | 3.886588 | 3.786588 | 3.686588 |
S(=O)(=O)(N1CCN(CC1)C(=O)CC=2C=CSC2)C3=C(C=CC(=C3)C)C
| 0.821077 | 7.010774 | 6.110774 | 6.410774 | 6.610774 |
ClC1=CC=C(N2CCN(CC2)C(=O)CCCN3C(=O)C4=C(NC3=S)C=C5OCOC5=C4)C=C1
| 0.555302 | 6.053022 | 2.953022 | 5.453022 | 5.053022 |
FC1=CC=2C=3N(N=C(C3C=NC2C=C1)C=4C=CC(=CC4)C)C5=CC(N(=O)=O)=CC=C5
| 0.292999 | 4.42999 | 1.52999 | 1.72999 | 2.02999 |
O(C1=CC(=CC(=C1)C)C)C(=O)C2=CC=CN=C2
| 0.584595 | 4.645947 | 3.745947 | 3.645947 | 3.445947 |
ClC=1C(COC(=O)C(NS(=O)(=O)C=2C(F)=CC=CC2)CCSC)=CC=CC1
| 0.613703 | 4.737034 | 3.937034 | 4.237034 | 2.437034 |
ClC1=CC=C(C2N3N=C(S)N=C3N=C(C2C(OCC)=O)C)C=C1
| 0.681831 | 4.118311 | 4.518311 | 4.118311 | 3.218311 |
O1C2=C(C(C=3C(=CC=CC3)C)CC1=O)C=CC(O)=C2
| 0.62785 | 4.1785 | 4.6785 | 5.1785 | 3.9785 |
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