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
⌀ |
|---|---|---|---|---|---|
S1C(C2=NN(C=C2C3C(=C(N=C(C3C#N)C)C)C#N)C4=CC=CC=C4)=CC=C1
| 0.63135 | 4.213498 | 1.713498 | 2.613498 | 4.013498 |
OC1=CC=C(C(C2=C(C=CC=C2)C(=O)O)C3=CC=C(O)C=C3)C=C1
| 0.635519 | 5.755188 | 4.355188 | 4.655188 | 3.555188 |
O=C(N1N=C(N=C1NCC2=CC=CC=C2)C=3C=CC=CC3)CC
| 0.782042 | 6.920416 | 5.820416 | 6.720416 | 6.120416 |
ClC=1C(CNC2C(=NC3=CC=4C(=NNC4)C=C3)C(=O)C2=O)=CC=C(Cl)C1
| 0.673197 | 6.731973 | 6.131973 | 6.231973 | 5.231973 |
ClC=1C=C(NC(=O)CN(S(=O)(=O)C2=C(ON=C2C)C)C3=CC=C(OC)C=C3)C=CC1OC
| 0.522696 | 4.226957 | 0.926957 | 4.526957 | 2.926957 |
C1=CC=C(C(NC2=NC=C(S2)CC3=CC=C(C=C3)C)=O)S1
| 0.77735 | 6.673497 | 5.273497 | 5.973497 | 5.773497 |
S(C=1N(N=NN1)C2=CC=CC=C2)CC(=O)C3=C(N(C(=C3)C)CCC=4C=C(OC)C(OC)=CC4)C
| 0.248468 | 2.784684 | -1.015316 | 1.284684 | 1.784684 |
O(C1=CC(C2=C3CCCCC3=NC(N)=C2C#N)=CC=C1O)C
| 0.888388 | 8.583882 | 6.783882 | 5.583882 | 5.283882 |
O=C1CC(CC(=O)C1C=NCCCCCC)(C)C
| 0.413208 | 0.832083 | 1.132083 | 0.632083 | 0.732083 |
S1C(C(=O)N2CCN(CC2)C)C(N(C1=S)C3=CC=CC=C3)=N
| 0.833582 | 5.435818 | 5.335818 | 5.035818 | 4.735818 |
O(C1=NC=NC2=C1NC=3C2=CC=CC3)CCCC
| 0.71294 | 5.529403 | 4.729403 | 4.729403 | 4.629403 |
FC=1C(C2=CN3C(=NN=C3N)C=C2)=CC(=CC1)C
| 0.712597 | 6.925968 | 5.825968 | 5.925968 | 6.125968 |
O(C=1C(OC)=CC=C(C1)CN2CCN(C(=O)CC(C)C)CC2)C
| 0.807017 | 6.270168 | 5.870168 | 5.370168 | 4.770168 |
O=C1N(C(=O)N(C=2NC(=NC21)C3CCCC3)CCC)CCC
| 0.921332 | 6.713318 | 6.413318 | 6.913318 | 6.213318 |
ClC1=CC=C(C=2OC(=C(C=3SC=4N(N3)C(=NN4)C5=C(OC=C5)C)C2)C)C=C1
| 0.394198 | 4.741984 | 1.241984 | 3.141984 | 2.741984 |
FC(F)(F)C1N2N=CC(=C2NC(C1)C=3OC=CC3)C(=O)NC4CCN(CC4)C(OCC)=O
| 0.73208 | 6.220796 | 3.820796 | 5.920796 | 6.320796 |
FC(F)C=1N2N=CC(=C2N=C(C1)C=3C=CC=CC3)C(=O)NCC=4OC=CC4
| 0.580643 | 6.106427 | 3.906427 | 5.406427 | 5.306427 |
S1C(=C(N=C1NCC2OCCC2)C)C(OCC)=O
| 0.831277 | 5.612769 | 5.612769 | 4.812769 | 4.812769 |
ClC=1C(N2CCN(CC2)C(=O)CCC)=CC=C(NC(=O)C=3OC=4C(C3)=CC=CC4)C1
| 0.637992 | 6.979924 | 3.379924 | 4.979924 | 5.179924 |
O=C1N(N=C(C=2C1=CC=CC2)C)CC(=O)NCCC3=CC=CC=C3
| 0.782219 | 7.522192 | 7.122192 | 6.722192 | 6.422192 |
S(C=1N(CCCN(C)C)C(=NN1)C=2C=CN=CC2)CC(=O)N(CC(OCC)=O)C3=CC=CC=C3
| 0.287336 | 0.873356 | -1.326644 | 0.273356 | 0.373356 |
O1C=2C(C(=C(C1=O)CCCC)C)=CC=C(OC)C2/C(=N\O)/C
| 0.395899 | 2.058985 | 1.858985 | 1.358985 | 1.058985 |
S1C=2N(C(=O)C(C(=O)NC3=C(C=CC=C3)CC)=CN2)CC1
| 0.882484 | 7.324836 | 7.124836 | 6.924836 | 7.724836 |
ClC=1C(C(=O)NN2C(=NC3=C(C2=O)C=CC=C3)C)=CC=CC1
| 0.790925 | 7.809253 | 7.709253 | 7.309253 | 5.809253 |
S1C(=CC(C(=O)N2CCN(C=3C(=CC=CC3)C)CC2)=C1)CCC
| 0.847638 | 6.576384 | 5.876384 | 6.676384 | 5.776384 |
S1/C(=C\2/C=3C=4N(C(C=C(C4C=C(OC)C3)C)(C)C)C2=O)/C(=O)N=C1NC(=O)C
| 0.736413 | 7.86413 | 3.46413 | 4.36413 | 6.16413 |
O(C(=O)C=1NC2=C(C1NC(=O)C3=NON=C3C)C=CC=C2)CC
| 0.714845 | 6.048452 | 5.648452 | 5.448452 | 4.948452 |
S(=O)(=O)(N(C)C)C=1C=CC(C(=O)NCCC=2C=C3C(=NC2O)C(OC)=CC=C3OC)=CC1
| 0.530037 | 5.100371 | 1.700371 | 4.800371 | 4.700371 |
S1C=2C(N(C(=O)C1)C)=CC(NC(=O)NC3=CC(=CC=C3)C(=O)C)=CC2
| 0.824749 | 9.047486 | 5.847486 | 8.047486 | 6.347486 |
S(=O)(=O)(NC(=O)NCCCC)C=1OC(=CC1)C(OC(C)C)=O
| 0.579149 | 3.791492 | 3.091492 | 3.491492 | 2.991492 |
FC1=C(C(=O)N2CCN(CC2)C=3C=C(C=CC3)C(F)(F)F)C(F)=C(F)C(F)=C1F
| 0.406454 | 3.864539 | 3.464539 | 3.064539 | 2.864539 |
IC1=NN(C2OC(C(O)C2O)CO)C=3N=CN=C(N)C31
| 0.458395 | 1.883952 | 0.983952 | 2.383952 | 1.383952 |
S(=O)(=O)(N1CCN(CC1)CC(=O)NC=2C=C(OC)C=C(OC)C2)C3=CC=C(OC)C=C3
| 0.654563 | 5.945627 | 2.845627 | 4.845627 | 3.745627 |
N1(C=2C=CC=CC2C=CC3=C1C=CC=C3)C(N)=O
| 0.748363 | 6.483635 | 6.683635 | 6.383635 | 5.383635 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C=3OC=CC3)C(=O)NC4=CN(N=C4)C56CC7CC(C5)CC(C6)C7
| 0.40965 | 6.196499 | 1.196499 | 5.396499 | 4.596499 |
O1C(CCC1)CNC(=O)C2=CN=C(C=C2)C=NO
| 0.469381 | 2.593814 | 2.193814 | 2.093814 | 1.693814 |
ClC1=C(CC=2OC(=NN2)C(=O)NCCCN3CCN(CC3)CC4=CC=CC=C4)C(F)=CC=C1
| 0.482105 | 4.921054 | 1.121054 | 5.021054 | 4.221054 |
S1N(CCCCCCCC)C(=O)C=C1
| 0.637111 | 2.271109 | 2.171109 | 1.971109 | 2.371109 |
S(=O)(=O)(N1CC(CCC1)C(=O)NC=2C=C(OC)C(OC)=CC2)C3=C4N=CC=CC4=CC=C3
| 0.612577 | 6.425768 | 3.525768 | 5.625768 | 5.825768 |
O1C2=C(C(C(=O)C=3C=CC=CC3)=C1)C(=C(O)C=C2)CN4CCOCC4
| 0.740872 | 5.808717 | 6.108717 | 5.708717 | 5.408717 |
S1(=O)(=O)N(C(=O)C2=C1C=CC=C2)CC(=O)NC=3C=CC(S(=O)(=O)N4CCCCC4)=CC3
| 0.719694 | 6.996938 | 4.196938 | 6.596938 | 6.396938 |
O1C(=C(C=2C(C1=O)=CC=CC2)C3=CC=CC=C3)C(=O)N4CCN(CC4)C5CCCCC5
| 0.628563 | 6.385627 | 5.185627 | 5.885627 | 4.685627 |
FC(F)(F)C1=CC=C(N2CCN(CC2)C(=O)NC=3C=C(OC)C=CC3)N=C1
| 0.886108 | 7.961084 | 5.861084 | 7.861084 | 6.861084 |
S(CC1=C(ON=C1C)C)CC(OCC(=O)N2C3=C(NC(=O)C2)C=CC=C3)=O
| 0.754572 | 7.045716 | 5.545716 | 6.445716 | 6.445716 |
OC=1N(C=C(C1)C(O)NCC=2OC=CC2)C=3C=CC(O)=CC3
| 0.542615 | 4.02615 | 3.82615 | 3.52615 | 2.92615 |
OC=1N(C=C2C1C(=CC=C2)C(=O)NC=3C=C(OC)C=CC3)CCOC
| 0.722362 | 6.223617 | 4.823617 | 5.323617 | 5.523617 |
FC(F)(F)C1=CC(N2CCN(CC2)C(=O)COC=3C=4C(N(CC)C(=O)C3)=CC=CC4)=CC=C1
| 0.583132 | 6.831317 | 2.931317 | 6.131317 | 5.231317 |
OCC(N=CC=1C=2C(C=CC1O)=CC=CC2)(CO)CO
| 0.603671 | 4.036707 | 3.236707 | 3.036707 | 2.336707 |
O(C1=C(NC(=O)C=2OC=CC2)C=C(OC)C(NC(=O)CCC(=O)NC=3C(=C(C=CC3)C)C)=C1)C
| 0.427426 | 4.174263 | 1.374263 | 4.074263 | 2.974263 |
S(=O)(=O)(N1CCOCC1)C2=CC=C(C=3N=C(SC3)NC(=O)C4=CC(OC)=CC=C4)C=C2
| 0.608397 | 5.883965 | 3.683965 | 7.283965 | 5.283965 |
O=C1C=2C=3N(CCCC3C=CC2)C(=O)C1C(=O)NCCCCCC
| 0.644267 | 5.342667 | 4.542667 | 4.842667 | 5.042667 |
S(=O)(=O)(N1CCN(CC1)CC2CC=CCC2)C=3C=CC(=CC3)C(OCC)=O
| 0.549735 | 3.897348 | 1.597348 | 4.197348 | 4.097348 |
BrC=1C=C(C(=S)N2CCN(CC2)C)C=CC1OC
| 0.774073 | 4.440733 | 5.040733 | 3.940733 | 4.740733 |
S(=O)(=O)(N1CC(CCC1)C=2ON=C(N2)C=3OC(=CC3)C)C=4C=C(C=CC4)C(=O)C
| 0.587826 | 6.07826 | 3.67826 | 5.57826 | 4.97826 |
ClC1=C(NC=2N3N=C(N=C3N=C(C2)C)C)C=CC(F)=C1
| 0.787091 | 6.870912 | 6.770912 | 6.470912 | 5.970912 |
O1CCN(CC1)C2=NC=3C(N=C2C(C(=O)NCCC4=CC=CC=C4)C#N)=CC=CC3
| 0.682188 | 6.921883 | 3.521883 | 5.121883 | 5.621883 |
S1C=2C(C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1)=C(N=CC2C=5C=NNC5)N
| 0.279373 | 4.793725 | 0.693725 | 3.293725 | 1.993725 |
O(C(=O)C=1NC=NC1C(=O)NC=2C=CN=CC2)CC
| 0.805781 | 5.15781 | 5.05781 | 5.15781 | 4.95781 |
O1C2=C(N=C1C=3C=C(NC(=O)C=4C=CC=NC4)C(OC)=CC3)C=C(C(C)C)C=C2
| 0.504415 | 5.744153 | 2.344153 | 4.644153 | 4.044153 |
O=C(N1C(C(=O)NC2=CC=C(NC(=O)C)C=C2)CCC1)NC=3C(OC)=CC=CC3
| 0.722019 | 7.120188 | 4.020188 | 7.020188 | 5.520188 |
S1C(C2=NN3C(C(=O)N(N=C3)CC(=O)N4CCN(CC4)C(OCC)=O)=C2)=CC=C1
| 0.626796 | 4.867962 | 2.667962 | 4.367962 | 4.867962 |
S(C=1N=C(NCC=2OC=CC2)C3=C(N1)C=CC=C3)CC(OCC)=O
| 0.399565 | 2.295645 | 2.395645 | 1.595645 | 2.095645 |
S(=O)(=O)(N(CC(=O)NCC=1SC=CC1)C)C2=C3N=CC=CC3=CC=C2
| 0.716527 | 6.165266 | 5.265266 | 5.065266 | 5.765266 |
S(C=1N=NC(C=2C=C(OC)C(OC)=CC2)=CC1)CC(=O)NCC=3OC=CC3
| 0.596103 | 5.06103 | 3.56103 | 4.86103 | 4.46103 |
C1(=CC=C(C(=C1)O)C(/C=C/C2=CC=C(C=C2)O)=O)O
| 0.582503 | 5.22503 | 4.12503 | 3.72503 | 3.22503 |
O1C=2C(OCC1)=CC=C(NC=3N4C(=NC3C=5OC(=CC5)C)N=CC=C4)C2
| 0.606763 | 5.767633 | 6.067633 | 5.067633 | 4.567633 |
O=C1N(C(=O)N(C=2N=C(N(C21)CCC3=CC=CC=C3)NCCC)C)C
| 0.737274 | 5.772738 | 5.172738 | 5.572738 | 4.872738 |
BrC=1C=C(C2=NNC(=C2)C=3C=C(OC)C=CC3O)C=CC1
| 0.747251 | 6.872508 | 5.472508 | 5.672508 | 5.172508 |
S1C2=C(N(C(=C2)C(OC(C(=O)NCC=3SC=CC3)C)=O)C)C=C1
| 0.720633 | 5.106333 | 4.406333 | 4.806333 | 4.406333 |
FC1=CC=C(CN2N=NC(=C2)C(=O)NCCCN3C=NC=C3)C=C1
| 0.666566 | 6.065659 | 4.265659 | 4.565659 | 4.765659 |
S(C=1N(C2=C(N(C(=O)NC2=O)C)N1)CCCCC)CCCC
| 0.597993 | 3.079933 | 3.379933 | 2.879933 | 2.279933 |
O(CC(=O)NC=1N(N=C(C(C)(C)C)C1)C2=CC=CC=C2)C(=O)C=3N(C=CC3)C
| 0.689079 | 6.09079 | 3.89079 | 5.29079 | 4.99079 |
O(C=1C=C2C(C(=O)N(C=C2C(=O)NC=3C=C(OC)C=CC3)C)=CC1OC)C
| 0.749188 | 7.291879 | 2.791879 | 5.991879 | 6.091879 |
O=C1N(C2=C(N1C)C=CC(=C2)/C=N/N3C=NN=C3)C
| 0.621139 | 4.411392 | 4.211392 | 3.411392 | 3.611392 |
S(=O)(=O)(N(C1=CC=C(OCC)C=C1)CC(=O)NC2CCCC2)C3=C(O)N=C(O)N=C3C
| 0.55308 | 4.230801 | 3.230801 | 3.330801 | 2.830801 |
S1C(C(=O)NC(C2=CC(OC)=CC=C2)C)=CN=C1C=3C=CN=CC3
| 0.769589 | 6.795888 | 4.995888 | 5.595888 | 6.195888 |
S(C=1N=NC(C=2C=C(OC)C(OC)=CC2)=CC1)CC(=O)N3CCOCC3
| 0.716062 | 6.260623 | 5.260623 | 6.260623 | 5.060623 |
S(=O)(=O)(NCCOC12CC3CC(C1)CC(C2)C3)C=4C5=NSN=C5C=CC4
| 0.763321 | 6.733206 | 5.233206 | 6.233206 | 6.033206 |
BrC=1SC(S(=O)(=O)N(CC(=O)NC=2SC=3C(N2)=CC=C(C3)C)C)=CC1
| 0.630143 | 5.701432 | 4.201432 | 4.701432 | 3.601432 |
ClC1=CC(NC(ON(C(OCC)=O)C)=O)=CC=C1Cl
| 0.848493 | 5.984931 | 5.784931 | 5.384931 | 5.284931 |
N1=C(C2=NC(CN(C=3C=CC(C(N[C@H](C(=O)O)CCC(=O)O)=O)=CC3)C)=CN=C2N=C1N)N
| 0.29472 | 2.647203 | -0.252797 | 2.247203 | 1.447203 |
FC(F)(F)C=1C=C2N=CC=C(NC(=O)NC3=NC=C(C=C3)C#N)C2=CC1
| 0.720292 | 6.802922 | 5.702922 | 7.002922 | 6.302922 |
S(=O)(=O)(N1CCOCC1)C2=CC=3C(=C(OC3C=C2)C(=O)NC4CCCC=5C4=CC=CC5)C
| 0.651114 | 7.211137 | 4.511137 | 6.211137 | 6.111137 |
OC=1N(C(NC=2C=CC(=CC2)C)=C3N=CC=CC31)C4=CC=C(OCC)C=C4
| 0.515253 | 4.252529 | 4.652529 | 3.752529 | 2.652529 |
O(C1=C(NC(=O)CN2CCN(C3C=4C(C=5C3=CC=CC5)=CC=CC4)CC2)C=CC=C1)C
| 0.686257 | 7.762567 | 3.362567 | 5.662567 | 5.262567 |
ClC1=CC=C(S(=O)(=O)NC(C=2OC=CC2)CC(=O)NCCCOC)C=C1
| 0.59695 | 3.469501 | 3.469501 | 3.169501 | 3.069501 |
O(C=1N(C(=O)CC2=CC=CC=C2)C(=O)NC(=O)C1)C
| 0.867207 | 7.072074 | 6.672074 | 6.772074 | 5.172074 |
O1C=2C(N(C(=O)C1CC)CC(=O)NC3=C(OC)C=CC=C3)=CC=CC2
| 0.908715 | 8.487148 | 7.387148 | 7.087148 | 7.487148 |
OC=1N=C(C=2CCCCC2C1C#N)C3=CC=CC=C3
| 0.845089 | 8.750889 | 6.950889 | 6.650889 | 6.450889 |
O=N=1C2(N=C3C1C=CC(NC=4C=CC=CC4)=C3)CCCCC2
| 0.683468 | 6.934675 | 6.134675 | 5.134675 | 5.834675 |
O1N=C(N=C1CCC(=O)N(C=2C(=CC=CC2)CC)C)C=3C=CC(=CC3)C
| 0.668962 | 6.689622 | 5.489622 | 5.889622 | 5.889622 |
ClC1=CC=C(CC(=O)NC2=NNC3=C2CCC3)C=C1
| 0.904842 | 8.148422 | 7.948422 | 7.448422 | 7.748422 |
OC=1N(C(O)=CC1N(O)C(=O)CCCCC)C2=CC=CC=C2
| 0.434423 | 2.144233 | 2.144233 | 1.944233 | 2.044233 |
FC(F)(F)C(O)(NC(=O)C1=CC=CN=C1)C(OCC)=O
| 0.627298 | 3.372977 | 3.572977 | 3.472977 | 3.072977 |
O1C(CCC1)CNC=2N(C3=C(N(C(=O)N(C3=O)CC4=CC=CC=C4)C)N2)C
| 0.727496 | 5.674963 | 3.474963 | 5.074963 | 5.374963 |
S(=O)(=O)(N(C1CCCCC1)CC(=O)N(CC2=CC=CC=C2)C)C
| 0.799159 | 6.391585 | 5.991585 | 5.791585 | 5.291585 |
ClC=1C(C=2SC=3N(N2)C(=NN3)COC4=CC=CC=C4)=CC(Cl)=CC1
| 0.515633 | 5.15633 | 3.05633 | 4.65633 | 3.75633 |
BrC=1C=C2C(=O)N(CCCC(=O)N3CCN(CC3)C4=NC=CC=C4)C(=S)NC2=CC1
| 0.558135 | 5.381345 | 2.181345 | 4.881345 | 4.181345 |
O(CC(=O)N1CCN(C(=O)COC(=O)C=2C=CN=CC2)CC1)C(=O)C=3C=CN=CC3
| 0.615841 | 5.558412 | 3.258412 | 4.958412 | 4.058412 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC2=C(C=CC=C2)C(OC)=O)C3=C(OC)C=CC(=C3)C
| 0.684904 | 6.949037 | 3.449037 | 5.049037 | 4.849037 |
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