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
⌀ |
|---|---|---|---|---|---|
ClC1=CC=C(C=2C(O)=C(C=C(NC3=NC(=NC=N3)N)C2)CNC(=O)C(F)(F)F)C=C1
| 0.449569 | 5.595695 | 1.895695 | 3.995695 | 3.795695 |
O=C1N2N=C(N=C2C3=C(N1CC(=O)NC=4C=C(C=CC4)C)C=CC=C3)CCN5N=C(C=C5C)C
| 0.424311 | 4.143106 | 1.743106 | 3.743106 | 4.743106 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C=3OC=CC3)C(=O)NC4CCCC4
| 0.769508 | 8.195078 | 5.995078 | 6.595078 | 5.795078 |
O=C1C2C(C3=CC(OC)=C(O)C=C3)CC(=O)N=C2CC(C=4C(OC)=CC=C(OC)C4)C1
| 0.789168 | 6.491684 | 5.591684 | 6.491684 | 6.491684 |
S1C=2C(C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1)=C(N=CC2C#CCN)N
| 0.352134 | 4.72134 | 0.12134 | 3.32134 | 2.42134 |
S(=O)(=O)(NC(C(C)C)C(=O)N1CCC=2C(C1)=CC=CC2)C=3C4=NSN=C4C=CC3
| 0.671665 | 6.416646 | 4.116646 | 5.416646 | 4.516646 |
S1C(C(N(C1=S)CC)=N)C(=O)NCC2=CN=CC=C2
| 0.821546 | 5.615459 | 5.515459 | 5.015459 | 4.715459 |
S(=O)(=O)(NCCC=1C=C(OCC)C(OCC)=CC1)C=2C=C3OC(=O)N(C3=CC2)CC(OCC)=O
| 0.382304 | 2.423042 | 0.323042 | 3.123042 | 2.023042 |
S1C(C=2ON=C(C(=O)N3CCN(C4=CC=C(F)C=C4)CC3)C2)=CC=C1
| 0.719812 | 6.598124 | 4.198124 | 6.198124 | 6.298124 |
S1C=2C(C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1)=C(N=CC2C#CCNS(=O)(=O)C)N
| 0.299211 | 4.19211 | 1.09211 | 2.59211 | 2.69211 |
S1N=C2C(=N1)C=CC=C2NC(=O)NN=CC=3C(O)=CC(O)=CC3
| 0.43384 | 4.138402 | 1.338402 | 2.638402 | 2.338402 |
S1C=2N=C(N=C(O)C2C(=C1C(OC)=O)C)CSC=3N(C=4C(N3)=CC=CC4)CCOC
| 0.339591 | 2.995913 | 0.895913 | 1.695913 | 1.095913 |
C=12C3=C(C=4C=CC=CC4N3)C5=C(C1C=6C=CC(=CC6N2)Br)C(NC5=O)=O
| 0.330056 | 5.700561 | 3.900561 | 3.600561 | 2.500561 |
O(C=1C(NC(=O)C=2OC=CC2)=CC(OCC)=C(NC(=O)C3CCCCC3)C1)CC
| 0.66117 | 5.411705 | 2.111705 | 4.711705 | 4.811705 |
O=C(NC=1C=CC(=CC1)C)C=2N=C(C=CC2)C(OC)=O
| 0.869636 | 7.69636 | 7.09636 | 6.49636 | 6.59636 |
O(C=1C=C(C=NC1)C=CC2=CC=NC=C2)CC(N)COCC3=CC=CC=C3
| 0.63084 | 5.2084 | 4.6084 | 5.1084 | 4.7084 |
F[C@@]12[C@H]([C@H]3[C@@]([C@](O)([C@@H](C3)C)C(O)C=O)(C[C@@H]1O)C)CC(F)=C4[C@]2(C)C=CC(=O)C4
| 0.606943 | 5.369428 | 2.669428 | 1.769428 | 3.169428 |
FC(F)(F)C=1C=C(CNC2C(=NC=3C=CN=CC3)C(=O)C2=O)C=CC1
| 0.862857 | 8.128573 | 7.628573 | 7.328573 | 7.228573 |
ClC=1C(NC(=O)CN2CCN(CC2)CC(=O)NC3=CC=4OCCOC4C=C3)=CC=CC1
| 0.711067 | 6.910666 | 4.510666 | 7.210666 | 6.410666 |
S1C(C(=O)NC1=O)=CC=2C=C(OC)C(O)=CC2
| 0.782689 | 6.026895 | 5.226895 | 5.226895 | 4.426895 |
C=1(C(NC2=CC(Cl)=C(C=C2C)C(C#N)C=3C=CC(=CC3)Cl)=O)C(=C(I)C=C(C1)I)O
| 0.292357 | 3.623568 | -1.076432 | 1.023568 | 1.223568 |
BrC=1C=C(C2N3N=NN=C3N=C(C2C(=O)NC4=C(OC)C=CC=C4)C)C(OC)=CC1
| 0.612056 | 4.620556 | 3.120556 | 4.220556 | 4.320556 |
O(CC1N(C(=O)C2CC2)CCC=3C1=CC(OC)=C(OC)C3)C=4C=CC(=CC4)C(OC)=O
| 0.633264 | 4.632638 | 1.932638 | 4.032638 | 4.432638 |
O(C=1C(CNC(=O)CN2N=C(N=N2)C=3C=CN=CC3)=CC=CC1)C
| 0.728361 | 7.083608 | 5.283608 | 6.583608 | 5.983608 |
BrC1=C(OCCOCCN2C=CN=C2)C=CC(=C1)C
| 0.734312 | 4.543123 | 3.943123 | 3.743123 | 4.243123 |
C=1(C=C2C(=CC1)N(C3=C(C(=NN3C)C(F)(F)F)C2=O)O)Cl
| 0.648589 | 5.385893 | 5.185893 | 4.085893 | 4.785893 |
FC=1C(COC2=CC=C(N3C(=C(C=C3C)/C=N/N4C=NN=C4)C)C=C2)=CC=CC1
| 0.462498 | 4.224984 | 1.324984 | 3.224984 | 3.624984 |
FC1=CC=C(C(N2CCN(CC2)C/C=C/C3=CC=CC=C3)C4=CC=C(F)C=C4)C=C1
| 0.543861 | 5.838613 | 3.538613 | 4.338613 | 5.538613 |
S(O)(O)(=CC=1N=C(OC1C)C2=C(F)C=CC=C2)=CC(=O)NCCCN(C3CCCCC3)C
| 0.397953 | 4.079526 | 0.479526 | 2.879526 | 1.579526 |
ClC1=CC(CNC2C(=NC=3C=CN=CC3)C(=O)C2=O)=CC=C1Cl
| 0.86285 | 7.428503 | 6.928503 | 6.628503 | 6.828503 |
S(=O)(=O)(NC(C1=CC=CC=C1)C(=O)NC(CC)C)C=2C3=NSN=C3C=CC2
| 0.630353 | 4.803531 | 4.603531 | 3.603531 | 5.003531 |
ClC=1C(N=S(O)(=O)C)=CC=2OCCCCCOC3=NC(NC(=O)NC2C1)=CN=C3C#N
| 0.571802 | 3.818017 | 2.518017 | 2.818017 | 3.418017 |
S(O)(O)(=CC=1C(=CC=CC1)C)=CC=2OC(=CC2)C(=O)NCC3=CC=CN=C3
| 0.583569 | 5.035688 | 3.335688 | 4.735688 | 4.035688 |
S(C=1N(C=2N=CC=CC2N1)C=3C(OC)=CC=CC3)CC(=O)N4CCCC4
| 0.647669 | 4.676687 | 5.176687 | 4.376687 | 4.376687 |
O(C=1C=2C(N(CC)C(=O)C1)=CC=CC2)CC(=O)NC3=CC=CN=C3
| 0.782492 | 7.224925 | 5.024925 | 6.624925 | 6.424925 |
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C=3N=C4C(=C(N3)NC5CCCC5)C=CC=C4
| 0.540379 | 5.603788 | 3.103788 | 5.303788 | 4.403788 |
S1(=O)(=O)N(C=2C=3C1=CC=CC3C=CC2)C(C)C(=O)NCC4=CC=5OCOC5C=C4
| 0.715002 | 8.350019 | 4.850019 | 6.550019 | 5.950019 |
S(CC(=O)C1C(N(CC(C)C)C(=O)N(C1=O)C)=N)C2=CC=3OCCOC3C=C2
| 0.575623 | 5.556228 | 2.256228 | 4.056228 | 3.756228 |
S(C=1N(C(=NN1)CC=2N(C=CC2)C)C3=CC=C(F)C=C3)CC(=O)NC4=C(C=C(C=C4C)C)C
| 0.392258 | 4.42258 | 0.32258 | 3.32258 | 2.12258 |
ClC=1C(CN2N=NC=3C2=NC(=NC3O)C4CCN(CC4)C(=O)CC=5SC=CC5)=CC=CC1
| 0.479968 | 4.699683 | 1.999683 | 4.499683 | 4.199683 |
O1C(=CC(=C2C(=O)C=3C(C2=O)=CC=CC3)C=C1C)C
| 0.525749 | 5.057488 | 4.157488 | 4.457488 | 3.457488 |
ClC1=CC(N(C(=O)C2=C3C(=C(N4CCN(CC4)C=5N=CC=CN5)N=C2)C=CC=C3)CC)=CC=C1
| 0.420227 | 3.802268 | 0.902268 | 1.502268 | 2.702268 |
S1C2=C(C=3C1=NC=NC3N)C4=C(CC2)C=C(NC(=O)NC5=CC(=CC=C5)CC)C=C4
| 0.42622 | 6.162203 | 2.162203 | 4.762203 | 3.962203 |
S(C=1N(CC=2OC=CC2)C(=O)C=3C(N1)=CC(OC)=C(OC)C3)CC(=O)NCCOC
| 0.293725 | 0.537246 | -1.062754 | 0.137246 | 0.937246 |
O=C(NCCN1C=2C(C=C1C)=CC=CC2)C3CCCC3
| 0.908797 | 7.587974 | 7.587974 | 7.087974 | 7.187974 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C(F)=CC=CC4)C=C3)=C1)C(=NC=C2C5=COC=C5)N
| 0.291512 | 4.715117 | 0.815117 | 3.515117 | 2.115117 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(F)C=CC4)C=C3)=C1)C(=NC=C2C=5C=NC(=CC5)C)N
| 0.273038 | 4.630382 | 0.630382 | 3.030382 | 1.730382 |
S1C(CC(=O)N2CCC(C3=NC=4N(N=NC4C(O)=N3)CC5=CC=C(C=C5)C)CC2)=CC=C1
| 0.503206 | 5.232056 | 2.232056 | 4.932056 | 4.432056 |
S(=O)(=O)(NCC1CCC(CC1)C(=O)N2CCN(CC2)C3=NC=CC=C3)C=4C=CC(NC(=O)C)=CC4
| 0.605459 | 6.654592 | 3.654592 | 5.954592 | 4.954592 |
C=1N=CC=2SC(C=3N=C(ON3)O)=CC2C1OC4=CC=C(C=C4)I
| 0.477426 | 4.074264 | 1.174264 | 2.674264 | 2.374264 |
C=12C=3C(=CC=CC3NC1)[C@@H]4[C@@H](C2)N(C[C@H](CSC)C4)CCC
| 0.908529 | 6.785285 | 7.585285 | 6.085285 | 6.185285 |
O=C1NC=2C(NC=3C1=CC=CC3)=CC=C(C2)C
| 0.720441 | 7.004412 | 6.204412 | 5.804412 | 4.304412 |
ClC1=CC(C(C(=O)NC2=CC=3C(=NNC3)C=C2)CCN)=CC=C1Cl
| 0.642012 | 4.920125 | 5.320125 | 4.520125 | 4.520125 |
O1C2=NC=NC(N)=C2C(C3=CC=C(NC(=O)NC=4C(=CC=CC4)C)C=C3)=C1
| 0.501775 | 6.71775 | 2.71775 | 5.01775 | 3.81775 |
N1C(CCC=2C=C(C=CC12)OCCCCC3=NN=NN3C4CCCCC4)=O
| 0.755913 | 7.559134 | 6.659134 | 7.259134 | 5.959134 |
O=C1NC(=O)N(C=2N=C(N(C21)CC(OCC)=O)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)C
| 0.383543 | 2.935428 | 0.335428 | 2.635428 | 1.635428 |
O1C=2C(OCC1)=CC=C(NC(=O)C3C(=O)N(C4=CC=C(OC)C=C4)C(=O)N=C3)C2
| 0.79619 | 7.7619 | 4.7619 | 6.3619 | 7.1619 |
O1N=C(N2N=NC(=C2C3=CC=CC=C3)C(OCC)=O)C(=N1)N
| 0.70994 | 5.199399 | 5.399399 | 5.299399 | 4.799399 |
O1C=2C(C=3C(N(C(=O)CN4CC(C(OCC)=O)CCC4)CCC3)C1=O)=CC(OCCC)=CC2
| 0.460602 | 3.506019 | 1.606019 | 2.806019 | 2.806019 |
OC=1NC(O)=CC1C=NC(CC2=CC=CC=C2)C
| 0.723075 | 5.030747 | 5.130747 | 4.930747 | 4.530747 |
S(=O)(=O)(NCC1CCC(CC1)C(=O)N2CCC3(OCCO3)CC2)C4=CC=C(C=C4)C
| 0.76642 | 7.664205 | 4.264205 | 7.764205 | 6.464205 |
S(=O)(=O)(NC(C)(C)C)C=1C=CC(NS(=O)(=O)C2=CC=C(F)C=C2)=CC1
| 0.826354 | 7.663537 | 5.863537 | 6.663537 | 5.763537 |
O=S1(=O)C2=C(C3=CC(=CC=C3N1C)C4=CC=C(C=C4)CC)NN=C2
| 0.777555 | 8.175552 | 5.775552 | 6.375552 | 5.975552 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC2CCCC=3C2=CC=CC3)N4CCCCCC4
| 0.815597 | 8.055972 | 5.955972 | 6.455972 | 5.555972 |
ClC=1C=C(NC(=O)CN2C(=O)CSC2=O)C(OC)=CC1
| 0.919405 | 5.89405 | 6.39405 | 5.69405 | 5.99405 |
S1C=2C(C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1)=C(N=CC2C#CC(N)(C)C)N
| 0.302295 | 4.122952 | 0.722952 | 2.522952 | 2.522952 |
S(C=1N(N=NN1)C2=CC=CC=C2)C(CN3C(=O)CCC3)CN4CCOCC4
| 0.657019 | 4.870192 | 4.270192 | 4.870192 | 4.270192 |
S=C1N(CCCC(=O)N2CCN(CC2)C=3C(=C(C=CC3)C)C)C(=O)C4=C(N1)C=C5OCOC5=C4
| 0.563084 | 7.130837 | 2.630837 | 5.730837 | 5.330837 |
S1C2C(N=C(SCC(=O)NC3=CC=4OCCOC4C=C3)N(C2=O)CC)=CC1C
| 0.808406 | 7.184058 | 4.784058 | 6.984058 | 6.584058 |
S1C=2N=CN(CC(=O)NCCCC(=O)N3CCN(CC3)C=4N=CC=CN4)C(=O)C2C(=C1C)C
| 0.515835 | 4.758351 | 2.158351 | 5.358351 | 4.958351 |
C=12C(=NN(C1C)C)C=C(C=C2)N(C=3N=C(NC=4C=C(S(=O)(=O)N)C(=CC4)C)N=CC3)C
| 0.49215 | 6.321501 | 2.121501 | 5.921501 | 4.021501 |
BrC1=CC(C(=O)C=2C=3C(OC2CC)=CC=CC3)=CC(Br)=C1O
| 0.568938 | 3.989384 | 3.989384 | 4.289384 | 3.489384 |
S1C(CN=C1C=2C=CC(OC)=CC2)CSC=3N=C(O)C=CN3
| 0.670233 | 5.402329 | 4.602329 | 4.602329 | 4.402329 |
S1C(=NC(=C1)C2=CC=C(F)C=C2)C3=C(N(C=C3O)CCCN4CCOCC4)N
| 0.660667 | 5.906669 | 3.506669 | 5.206669 | 4.806669 |
FC1=C2N=CC=C(NC(=O)NC=3N=CC=NC3)C2=CC=C1
| 0.75753 | 6.275304 | 5.775304 | 5.975304 | 5.675304 |
FC(F)(F)C=1N=C(N2CCCCC2)N=C(C1)C3=CC(OC)=C(OC)C=C3
| 0.811729 | 7.017293 | 5.317293 | 6.717293 | 6.717293 |
O(C(=O)C(C1=NC=2C(N=C1N3CCN(CC3)CC)=CC=CC2)C#N)CCCCCC
| 0.462912 | 3.129124 | 0.129124 | 1.529124 | 0.929124 |
OC1=C(C(=O)C=2C(=CC=CC2)C(O)=O)C=CC=C1C
| 0.827676 | 6.576759 | 6.476759 | 6.676759 | 6.376759 |
S(C=1N(/N=C/C2=CC=3OCOC3C=C2)C(=NN1)CCC)CC(O)=O
| 0.603453 | 4.234528 | 3.834528 | 3.034528 | 3.734528 |
C1=CC(C=2N=C(NC(C3COC4=C(O3)C=CC=C4)=O)SC2)=CC=N1
| 0.794007 | 7.140071 | 5.840071 | 7.040071 | 6.840071 |
S(=O)(=O)(N)C=1S/C(/N(N1)C)=N\C(=O)C
| 0.64491 | 2.749099 | 2.149099 | 2.449099 | 2.449099 |
OC1=CC=C(C=2C(=NNC2NC3=CC=C(O)C=C3)C4=CC=C(O)C=C4)C=C1
| 0.342731 | 2.327313 | 2.527313 | 2.127313 | 1.727313 |
O=C1N(C2CCCC2)C(C(=O)N(C1)CCC3=CC=CC=C3)C4=CC=C(OC)C=C4
| 0.754863 | 6.848633 | 4.748633 | 5.248633 | 6.348633 |
C1(N(C(=NCCCN2CCN(CC2)C=3C(OC)=CC=CC3)CC(N1C)=O)C)=O
| 0.692556 | 6.125563 | 4.025563 | 5.225563 | 5.725563 |
O1C=2C(N(C1=O)CC(=O)NCCC=3C=C(OC)C(OC)=CC3)=CC=CC2
| 0.699811 | 6.198113 | 4.798113 | 5.498113 | 5.798113 |
C1CC(CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]4([C@H]3CC[C@@H]4C(C=O)O)C)=O
| 0.620356 | 4.803555 | 3.203555 | 2.903555 | 3.203555 |
S(=O)(=O)(NCC(=O)N(C(C(C)C)C(=O)NCC1OCCC1)CC=2OC=CC2)C3=CC=C(F)C=C3
| 0.492714 | 3.527142 | 1.127142 | 3.227142 | 2.227142 |
S(=O)(=O)(NCC=1OC=CC1)C=2C=CC(=CC2)C(OCC(=O)NC3=C(OC)C=CC=C3)=O
| 0.486187 | 4.561866 | 1.961866 | 4.761866 | 4.361866 |
S1C(C(=O)NC1=S)=CC=2C=C(OC)C(O)=CC2
| 0.632776 | 3.327756 | 3.527756 | 3.427756 | 2.527756 |
O1CCN(CC1)C=2C=CC(=CC2)C=3OC(=NN3)C4=CC(OC)=C(OC)C(OC)=C4
| 0.627127 | 5.571271 | 2.571271 | 5.571271 | 4.271271 |
O=C(NC=1NN=C2C1C=C(C=3N=NN(C3)CC4=CC=CC=C4)C=C2)CN(C)C
| 0.539804 | 5.198037 | 2.198037 | 4.398037 | 4.798037 |
C=1C(NC(=O)NC=2C=C(C=C(C)C2)C)=CC=C(C=3C=4C(SC3C)=NC=NC4N)C1
| 0.420399 | 5.30399 | 1.70399 | 3.50399 | 4.00399 |
O1C(CN2N=NN=C2C(N3CCN(CC3)C(=O)C=4OC=CC4)C5=CC=C(C=C5)C)CCC1
| 0.58569 | 4.856903 | 2.456903 | 3.856903 | 3.856903 |
O(C1=CC(C=2C3=C(N(C4CC(C4)CN5CCCC5)C2)N=CN=C3N)=CC=C1)CC6=CC=CC=C6
| 0.410854 | 5.308545 | 1.908545 | 3.608545 | 3.608545 |
N1=C(N=C2C(=C1NCC=3OC=CC3)C=CC=C2)C=4C=NC=CC4
| 0.619197 | 5.691967 | 4.491967 | 4.691967 | 4.591967 |
ClC1=C2C(NC(=O)C=3C=CC(=CC3)C)=C(SC2=CC=C1Cl)C#N
| 0.642116 | 5.521157 | 4.721157 | 3.721157 | 4.221157 |
C=1SC(C(NC2=NC3=C(S2)CC4=C3C=CC(=C4)OC)=O)=CC1
| 0.61742 | 5.374201 | 2.874201 | 5.074201 | 4.274201 |
C1(=O)CC2=CC[C@@H]3[C@@H]([C@]2(C=C1)C)[C@@H](O)C[C@@]4(C)[C@H]3C[C@@H]5[C@]4(OC(O5)CCC)C(O)C=O
| 0.526263 | 2.762626 | 1.262626 | 1.762626 | 2.262626 |
FC1=C(C2=NN=C3NN=C(NC(=O)CCCN4CCN(CC4)CC)C3=C2)C=CC=C1F
| 0.600276 | 6.502764 | 3.302764 | 5.902764 | 5.502764 |
O(C(=O)[C@@H](N)CCC/N=C(/NN(=O)=O)\N)C
| 0.124439 | -2.555607 | -2.655607 | -2.455607 | -2.955607 |
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