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
⌀ |
|---|---|---|---|---|---|
S(=O)(=O)(C=1N=C(C2=CC=C(F)C=C2)C=C(N1)C(F)(F)F)CC(OCC)=O
| 0.441798 | 2.917976 | 2.417976 | 3.017976 | 2.617976 |
O=C1C=2C3=NN(C(O)=C3C=CC2C(=O)C=4C1=CC=CC4)C5CCCCC5
| 0.564851 | 6.64851 | 5.64851 | 6.14851 | 5.04851 |
C1=2C(=NC=NC1=CC(=C(C2)OC)OC)NCC=3C=CC=CC3
| 0.782683 | 6.226831 | 5.926831 | 5.726831 | 6.026831 |
ClC=1SC(C=2N=C(SC2)NC(=O)C=3C=CN=CC3)=CC1
| 0.787253 | 5.972532 | 5.672532 | 6.072532 | 5.472532 |
S1C(NC(=O)COC2=CC=3C(C=C2)=CC=CC3)=NN=C1SCC=C
| 0.393474 | 3.23474 | 1.53474 | 2.63474 | 1.73474 |
S=C(N/N=C\1/C=2C3=C(C1=O)C=CC=C3C=CC2)NC
| 0.612439 | 5.324394 | 4.124394 | 4.424394 | 3.824394 |
O=C1N(N(C(=C1N2C=C(C=C(C2=O)C#N)C(=O)C3=CC(=CC=C3O)C)C)C)C4=CC=CC=C4
| 0.490865 | 4.908651 | 1.708651 | 2.808651 | 3.108651 |
FC(F)(F)C=1C2=C(OC(=C2)C(OCC)=O)N=C(C1)C3=CC=CC=C3
| 0.651666 | 5.916657 | 5.116657 | 5.216657 | 4.816657 |
O=C1C[C@H]2[C@@]([C@@H]3[C@H]([C@H]4[C@](CC3)(C=CC4)C)CC2)(CC1)C
| 0.580789 | 4.507891 | 4.507891 | 3.807891 | 3.207891 |
S1C(C2=C(N(N=C2C)C3=CC=CC=C3)NC(=O)C1)C=4C=C(OC)C(OC)=CC4
| 0.724052 | 6.440515 | 4.140515 | 3.940515 | 4.440515 |
O=C1N(CCCC)C(=O)NC(=O)C1C(=NCC2=CC(OC)=CC(OC)=C2)CC
| 0.517037 | 3.270369 | 2.570369 | 2.470369 | 2.170369 |
NC1=C(C#CC2=CC=CC=C2)C=CC=C1
| 0.504924 | 3.549237 | 2.549237 | 2.649237 | 2.849237 |
S1C=2N(N=C1CC=3SC=CC3)C(=NN2)C=4OC=CC4
| 0.581034 | 3.810338 | 3.610338 | 3.110338 | 2.910338 |
BrC=1C2=NOC3=C2C(=C(C(C(OCC)=O)C(OCC)=O)C1)C(=O)C4=C3C=CC=C4
| 0.32946 | 2.694595 | -0.905405 | 0.794595 | 0.794595 |
BrC1=CC=C(C2(O)CCN(CC2)CCCC(=O)C=3C=CC(F)=CC3)C=C1
| 0.698375 | 6.983746 | 5.483746 | 5.883746 | 5.083746 |
N12N=C(C(=C1N=C3C(=C2NCC(C)C)CCC3)C4=CC=CC=C4)C
| 0.780727 | 6.507272 | 6.107272 | 6.707272 | 6.207272 |
O(C1=C(/C=N/N2C=3C(N=C2NC)=CC=CC3)C=CC=C1OC)C
| 0.736027 | 6.360268 | 5.560268 | 5.060268 | 4.560268 |
FC(F)(F)C=1C(=C(NC2=NC=CC=C2C(=O)O)C=CC1)C
| 0.902725 | 8.227247 | 8.727247 | 7.327247 | 6.327247 |
S1N=C(N)C=2C(C=3C=CC(NC(=O)NC4=CC(=CC(=C4)C)C)=CC3)=CC=CC12
| 0.414417 | 5.144165 | 1.644165 | 3.144165 | 3.144165 |
ClC1=C(N=CC(=C1)C(F)(F)F)CC=2SC(S(=O)(=O)N/N=C/C=3C=CC(Cl)=CC3)=CC2
| 0.370062 | 3.700621 | 1.200621 | 3.900621 | 3.000621 |
O(CC(=O)C=1C(=CC(=C(C1)C)C)C)C=2C(=NC=CC2)N(=O)=O
| 0.480919 | 4.409186 | 3.009186 | 3.409186 | 3.309186 |
N1(N=NN=C1C(C=2N(N=NN2)C3=CC=C(C=C3)C)=CC4=CC=C(N(C)C)C=C4)C5=CC=C(C=C5)C
| 0.377055 | 3.170547 | -0.129453 | 2.470547 | 2.770547 |
S(=O)(=O)(NC1=C(C=CC(=C1)C(OC)=O)C)C=2C=C(OC)C(OC)=CC2
| 0.791472 | 6.714721 | 5.814721 | 5.814721 | 5.414721 |
O1C(CN2N=NC3=C(C2=O)C=CC=C3)=CC=C1C(OC)=O
| 0.672312 | 5.223122 | 5.023122 | 5.123122 | 4.923122 |
S1C(SCC2=C(C1)C=C(C(=C2)C)C)C=3C4=C(C=CC3O)C=CC=C4
| 0.551541 | 5.515412 | 2.915412 | 4.015412 | 3.215412 |
ClC=1SC(C(=O)CSC=2SC=3C(N2)=CC=C(OCC)C3)=CC1
| 0.431332 | 2.113325 | 1.713325 | 1.813325 | 1.213325 |
O(C(=O)C=1C(=C(N(C1C)CC2=CC=C(C=C2)C)C)C=O)CC
| 0.627341 | 3.973414 | 4.273414 | 4.273414 | 3.173414 |
O(CC(NCCC)(C)C)C(=O)C=1C=CC=CC1
| 0.77024 | 4.902399 | 4.302399 | 4.102399 | 4.302399 |
S(C=1N(/N=C/C2=CC=3OCOC3C=C2)C=NN1)C
| 0.620935 | 3.809348 | 3.609348 | 3.509348 | 3.609348 |
O=C1C2C(N(C3=CC(CC(=O)C3C2)(C)C)C4=CC=C(OC)C=C4)=CC(C1)(C)C
| 0.732901 | 5.92901 | 3.42901 | 4.12901 | 5.32901 |
O1CCN(CCN2C(=NC3=C(C2=O)C=CC=C3)C(N4C(=O)C=5C(C4=O)=CC=CC5)CC)CC1
| 0.541139 | 5.011385 | 2.611385 | 2.811385 | 3.511385 |
S(C=1N(C(=NN1)C=2N=CC=NC2)C)CC(=O)NC3=C(OCC)C=CC=C3
| 0.638152 | 5.78152 | 4.08152 | 4.58152 | 4.98152 |
S1C(NC(=O)CCC(OC)=O)=C(C(=C1C)C)C(=O)N
| 0.797314 | 5.973135 | 4.873135 | 5.273135 | 4.273135 |
O=C(NC(C1=CC=CC=C1)C)C2=CC=C(C=3C=CN=CC3)C=C2
| 0.782953 | 7.729531 | 5.329531 | 6.929531 | 5.929531 |
O1C(OCC2=C(C1)C(OC(=O)C=3C=CC(N(=O)=O)=CC3)=C([N+](=C2)C)C)(C)C
| 0.355517 | 2.955166 | 1.555166 | 2.255166 | 1.355166 |
O1C(C(OC1(C)C)C(=O)NC2CCCCC2)C(=O)NC3CCCCC3
| 0.814492 | 7.144923 | 6.444923 | 6.244923 | 6.144923 |
S(C=1N=C(N)C(=C(C1C#N)C2=CC=C(C=C2)C)C#N)CC=C
| 0.687751 | 3.777511 | 4.077511 | 3.077511 | 3.077511 |
O=C(C=1C=2C(N(C1)CC(=O)NC=3C(=CC=CC3C)C)=CC=CC2)C
| 0.735841 | 7.158412 | 6.258412 | 5.758412 | 6.158412 |
ClC=1C=CC(C(=O)N2CCN(CC2)C3=CC=C(F)C=C3)=CC1
| 0.84657 | 6.965696 | 6.965696 | 6.265696 | 6.365696 |
ClC=1C=C(N2CCN(CC2)C(=O)C=3C=CC(CN4CCOCC4)=CC3)C=CC1
| 0.79095 | 6.809501 | 4.509501 | 7.809501 | 6.809501 |
S1C(=NC=2C1=CC=CC2)C=3N=C(SC3)NC(=O)CN4C(O)=CC=C4O
| 0.510416 | 4.504165 | 1.604165 | 4.004165 | 3.004165 |
S(CCC(=O)N1CCN(CC1)C(OCC)=O)C2=CC=C(C=C2)C
| 0.775991 | 5.559906 | 5.659906 | 5.359906 | 4.859906 |
OC=1N(C23CC4CC(C2)CC(C3)C4)C=5N=C(N)C6=C(C5C1)C(=C(N7CC(O)CCC7)N=C6N)C#N
| 0.442957 | 4.629571 | 1.229571 | 1.029571 | 3.029571 |
ClC1=CC=C(SCC(=O)C=2OC=CC2)C=C1
| 0.610537 | 3.205368 | 3.205368 | 3.105368 | 2.805368 |
S(=O)(=O)(NCCOC1=CC=C(F)C=C1)C=2C=C3OCCOC3=CC2
| 0.803841 | 6.838413 | 6.738413 | 7.038413 | 6.838413 |
C1=CC(C(NC=2SC(=CN2)N(=O)=O)=O)=C(OC(C)=O)C=C1
| 0.401027 | 2.210267 | 2.210267 | 1.710267 | 2.010267 |
S1C(NC(=O)C2(OC(=O)C3=C(C2)C=CC=C3)C)=NN=C1SCC4=CC=CC=C4
| 0.389072 | 4.99072 | 1.59072 | 3.99072 | 3.09072 |
S=1(O)(O)=CC(N(C(=O)C2CCN(S(=O)(=O)C3=CC=C(C=C3)C)CC2)C)CC1
| 0.734404 | 6.244037 | 3.444037 | 4.244037 | 4.544037 |
S(=O)(=O)(NCCC(=O)NCC1=CC=C(C=C1)C)C=2C=C3C(N(C(=O)N(C3=O)C)C)=CC2
| 0.551019 | 5.310191 | 3.210191 | 5.710191 | 4.410191 |
ClC1=CC(NS(=O)(=O)C2=CC=C(OC)C=C2)=CC=C1OC3=NC=CC=N3
| 0.688045 | 5.680451 | 5.480451 | 5.580451 | 5.180451 |
ClC1=C2C(N=CC=C2)=C(OC(=O)C=3SC=CC3)C(Cl)=C1
| 0.500897 | 2.908972 | 3.108972 | 3.008972 | 2.008972 |
BrC1=CC=2C3C(C3(C(OC2C=C1)=O)C(=O)C=4OC=CC4)(C)C(=O)C=5C=CC(=CC5)C
| 0.231405 | 2.114052 | -1.185948 | -0.985948 | 0.114052 |
O1C(/C=C\2/C(=NN(C2=O)C3=CC=CC=C3)C=4C=CC=CC4)=CC=C1C=5C(N(=O)=O)=CC=CC5
| 0.228827 | 4.088275 | -0.911725 | 2.988275 | 1.988275 |
ClC=1C(N2CC=3SC(N(S(=O)(=O)C)S(=O)(=O)C)=C(C3CC2)C(OC)=O)=NC=C(C1)C(F)(F)F
| 0.525022 | 3.450221 | 0.350221 | 2.650221 | 2.950221 |
S(CC(=O)N1CCOCC1)CC2=CC=C(C=C2)C
| 0.834622 | 5.946222 | 5.846222 | 5.546222 | 5.246222 |
S(C=1OC(=NN1)C2=CC=3OCOC3C=C2)CC(=O)C
| 0.792996 | 6.229962 | 5.829962 | 5.329962 | 5.229962 |
S1C=2C(N=C1NC(=O)CSC=3N(N=NN3)CC)=CC=C(OC)C2
| 0.679759 | 5.997589 | 4.997589 | 4.897589 | 4.597589 |
S1C(NC(=O)CSC2=NC(=CC(=N2)C)C(F)(F)F)=C(C(=C1C(OCC)=O)C)C#N
| 0.408526 | 2.785262 | 1.385262 | 1.885262 | 2.085262 |
[C@@H]1(CCCCN1C)CCN2C=3C=C(C=CC3SC4=CC=CC=C24)S(=C)O
| 0.682306 | 5.323064 | 4.223064 | 3.523064 | 4.323064 |
ClC\1=NSS/C1=N/C2=CC=C(C=C2)C
| 0.704 | 3.540001 | 3.840001 | 3.640001 | 2.540001 |
S(C=1N(N=C(N1)C=2OC=CC2)C(=O)C=3SC=CC3)CC4=CC=CC=C4
| 0.483244 | 3.732444 | 2.432444 | 3.132444 | 3.232444 |
S1C2=C(C(C=3C=C(C=C(C3)C(F)(F)F)C(F)(F)F)=CN=C2)C=C1C(=O)N
| 0.619261 | 6.292609 | 2.992609 | 4.692609 | 4.592609 |
S(=O)(=O)(N(C1=NC=CC=C1)CC(OCC)=O)C2=CC=CC=C2
| 0.75911 | 4.591104 | 4.691104 | 5.091104 | 3.691104 |
S(C=1N(C(=NN1)C2=CC=C(NC(=O)C)C=C2)C)CC3=CC=C(C=C3)C
| 0.704118 | 6.541177 | 4.341177 | 5.941177 | 4.841177 |
S1C(=C(OC=2C(N(=O)=O)=CC=CC2)C=C1)C(O)=O
| 0.67702 | 3.970196 | 3.970196 | 4.070196 | 3.770196 |
ClC1=CC=C(CN2C3=C(N(C(=O)N(C3=O)C)C)N=C2SC(C)C)C=C1
| 0.654622 | 4.246221 | 4.446221 | 2.946221 | 3.946221 |
S1C(C(N(CC=2SC=CC2)C(=O)CN3N=C(N=N3)C=4SC=CC4)C(=O)NCC5OCCC5)=CC=C1
| 0.337556 | 2.17556 | -0.92444 | 1.67556 | 1.47556 |
O=C(NCC=1OC=CC1)C2=C3CCCC3=NC=4C2=CC=CC4
| 0.805924 | 7.559236 | 6.759236 | 6.859236 | 6.759236 |
O1CCN(CC(C2=CC=CC=C2)C(=O)C=3C=CC(OCCC)=CC3)CC1
| 0.677293 | 5.472932 | 5.272932 | 4.672932 | 4.372932 |
FC(F)(F)C1=NC(=NC(=C1)C=2OC=CC2)NCCC3=CC=CC=C3
| 0.751288 | 6.812877 | 6.312877 | 6.812877 | 6.512877 |
O(C=1C2=C(NC=C2CC(OC)=O)C=CC1)CC(O)CN(C(C)(C)C)CC3=CC=C(N(=O)=O)C=C3
| 0.263143 | 1.531429 | -0.768571 | 1.531429 | 0.031429 |
ClC1=C(C(=O)NC(C=2N3CCCCCC3=NN2)CC=4C=5C(NC4)=CC=CC5)C=CC=C1
| 0.471884 | 4.818841 | 3.618841 | 4.218841 | 3.918841 |
S(=O)(=O)(N(C=1C=C(C(=CC1)C)C)CC(=O)N2CCOCC2)C
| 0.825383 | 5.753833 | 6.453833 | 5.853833 | 4.953833 |
O(N=C1C=C(C(=O)C(=C1)C)C)C(=O)C2=CC(N(=O)=O)=CC=C2
| 0.369528 | 3.595276 | 3.095276 | 2.695276 | 1.795276 |
O=C(NC=1C=2C(NC1C(OC)=O)=CC=C(C2)C)CN3CCCC=4C3=CC=CC4
| 0.680779 | 6.607795 | 5.207795 | 6.007795 | 6.107795 |
S1C=2C(N=C1NN=CC=3C=4C(NC3C)=CC=C(C4)C)=CC=CC2
| 0.41902 | 4.190196 | 3.090196 | 2.890196 | 3.190196 |
S1C=C(C=2N=C(NC(=O)C)C=C(N)C2C#N)C=C1
| 0.863471 | 5.434714 | 5.834714 | 5.134714 | 5.034714 |
N12N=C(C=3C=CC(C(C)(C)C)=CC3)C=C1N=C(C=C2N)C
| 0.740859 | 6.808589 | 6.108589 | 5.808589 | 5.508589 |
ClC1=C2C(N=CC=C2)=C(OC(=O)C=3OC=CC3)C(Cl)=C1
| 0.521367 | 3.513669 | 3.413669 | 3.113669 | 2.013669 |
S(=O)(=O)(C=1C=2C(N(C1)CCC)=CC=CC2)CC(=O)N3C=4C(CC3)=CC=CC4
| 0.679373 | 6.393733 | 5.693733 | 5.593733 | 6.193733 |
O1N=C(NCN2N=NC=3C2=CC=CC3)C(=N1)C
| 0.727436 | 5.774362 | 4.974362 | 4.974362 | 5.374362 |
S1C2=NC(SCC(=O)N3CCCC3)=NC(O)=C2C(=C1C)C
| 0.694762 | 5.247623 | 5.047623 | 5.047623 | 3.947623 |
O1N(C(=O)CC1(O)C)C2=CC=CC=C2
| 0.725185 | 4.551845 | 4.251845 | 4.151845 | 4.551845 |
N1(N=C(C=C1N)OC(C=2OC=CC2)=O)S(=O)(=O)C3=CC=C(C=C3)F
| 0.710161 | 6.001605 | 6.001605 | 6.101605 | 5.401605 |
O1C(C2CC(=O)C(C(=O)C2)C=NC=3C=CC(=CC3)C)=CC=C1
| 0.641532 | 5.315319 | 3.815319 | 5.115319 | 4.215319 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C3=CC(OC)=C(OC)C=C3)C(=O)NCC4OCCC4
| 0.620059 | 6.100594 | 2.000594 | 5.700594 | 4.900594 |
S(=O)(=O)(N1CCCC1)C=2C=CC(NC(=O)C3OC=4C(OC3)=CC=CC4)=CC2
| 0.868399 | 9.183994 | 6.283994 | 8.083994 | 6.683994 |
O1C2=C(OC1)C=CC(C(=O)NC3CC(NC(C3)(C)C)(C)C)=C2
| 0.880939 | 8.709389 | 7.009389 | 6.709389 | 6.209389 |
O1C(=NN=C1C=2OC=CC2)C=3C=CC(NC(=O)C4=CC(OC(=O)CC)=CC=C4)=CC3
| 0.371191 | 4.311912 | 1.711912 | 3.511912 | 3.611912 |
S\1CC(O)(N(C2CC2)/C1=N/C3=CC=CN=C3)C4=CC=C(OC(F)F)C=C4
| 0.860534 | 6.805339 | 5.605339 | 5.305339 | 6.105339 |
S(=O)(=O)(N1S(O)=CC(C(=C1)C)C)C2=CC=CC=C2
| 0.849947 | 5.899475 | 6.499475 | 6.599475 | 5.099475 |
O=C1C(CC=2C=3C(C=CC2)=CC=CC3)C(=O)C=4C1=CC=CC4
| 0.665214 | 7.452138 | 6.652138 | 6.352138 | 5.952138 |
S(C=1N=C(N=C2C1C=CC=C2)CCC3CCCC3)CC(=O)NC4=NOC(=C4)C
| 0.457162 | 5.27162 | 3.17162 | 4.87162 | 4.47162 |
S1C(=NC=2C1=CC=CC2)C3=C(N(C4CCCCC4)C5=C3C(=NN(C5=O)C)N(=O)=O)N
| 0.39163 | 3.216299 | 1.616299 | 1.516299 | 2.816299 |
S(OCCCCOS(=O)(=O)C)(=O)(=O)C
| 0.453313 | 0.433127 | -0.666873 | -0.066873 | 0.133127 |
O1N=C(C(=N1)N)C(=O)NCCNCC=2C=C(OC)C=CC2
| 0.6231 | 4.531004 | 3.531004 | 3.831004 | 4.331004 |
S(C1=C(N(=O)=O)C=C(N(=O)=O)C=C1)C=2OC=3C(N2)=CC=CC3
| 0.530934 | 4.509343 | 3.709343 | 3.209343 | 3.409343 |
S(=O)(=O)(N(CCCC)CCCC)C=1C=CC(NC(=O)CC=2SC=CC2)=CC1
| 0.59434 | 3.943397 | 2.643397 | 3.643397 | 2.743397 |
S1C2=C(CCC2)C3=C1N=C(OC3=O)C4=C(C=CC=C4)C
| 0.68341 | 6.634097 | 6.734097 | 6.034097 | 4.334097 |
O(C=1C(OCC)=CC(/C=C\C=2N=C(O)N=C(O)C2N(=O)=O)=CC1)C(CC)C
| 0.529464 | 2.994638 | 2.494638 | 2.094638 | 2.394638 |
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