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
⌀ |
|---|---|---|---|---|---|
FC(F)(F)C=1C=C(C2=NN(N=N2)CC(=O)NC(=O)NCC=3OC=CC3)C=CC1
| 0.683884 | 7.938838 | 5.538838 | 6.738838 | 6.638838 |
S1/C(/SC(=C1SCCC#N)C)=C\2/SC(SCCC#N)=C(S2)C
| 0.452298 | 0.622981 | -1.077019 | 0.522981 | 0.522981 |
C1(C2=C(C3=CC=CC=C3N2)N=O)=C(NC4=C1C=CC=C4)O
| 0.473905 | 4.539051 | 3.839051 | 4.039051 | 2.539051 |
FC=1C(N2CCN(CC2)CCNC(=O)CCN3C=4C(OCC3=O)=CC=CC4)=CC=CC1
| 0.732577 | 7.725774 | 5.225774 | 7.125774 | 6.525774 |
O1C(=NN=C1NC(=O)C2=CC(OC)=C(OC)C=C2)C=3C=CC=CC3
| 0.775783 | 7.657827 | 4.657827 | 6.857827 | 6.457827 |
ClC1=CC=C(S(=O)(=O)NC=2N=C(NC(C)C)N=C(NCC)N2)C=C1
| 0.686689 | 5.166892 | 4.966892 | 6.166892 | 5.366892 |
O=C1N(C2=C3C(=C4C(=C(O)C3=CC=C2)C=CC=C4)C1=NCCO)C
| 0.712447 | 6.724467 | 4.424467 | 4.624467 | 5.024467 |
O=C(NC=1C=C(C=NC1)C=CC2=CC=NC=C2)C(N)CC=3C=4C(C=CC3)=CC=CC4
| 0.510627 | 5.706275 | 2.306275 | 5.206275 | 3.806275 |
O(C1=C(OC)C=CC(C(=O)N=C2C(CCC2)C#N)=C1)C
| 0.847483 | 6.074832 | 6.374832 | 5.974832 | 5.074832 |
O(C(=O)C(NC(=O)C)(CC=1C(OCC(OCC)=O)=CC=C(N)C1)C(OCC)=O)CC
| 0.227564 | -1.124359 | -1.424359 | -0.824359 | -2.124359 |
S1C(NC(=O)CC2=NN(C(=O)C3=C2C=CC=C3)CC)=NN=C1CC(=O)N4CCCC4
| 0.641294 | 7.31294 | 3.61294 | 6.31294 | 6.11294 |
ClC1=CC(S(=O)(=O)N2CC(C=3ON=C(N3)C4=CC(OC)=C(OC)C=C4)CCC2)=CC=C1C
| 0.522357 | 6.323572 | 2.123572 | 4.923572 | 4.523572 |
C1C[C@@H](OC(C=2C(C=CCCC[C@@H](C1)O)=CC(=CC2O)O)=O)C
| 0.637991 | 4.179908 | 4.479908 | 2.379908 | 3.679908 |
S(C=1N(C(=O)C=2C(N1)=CC=3OCOC3C2)CC=4OC=CC4)C(C(=O)NC5=C(OC)C=CC=C5)CC
| 0.286434 | 1.864344 | -0.335656 | 1.064344 | 1.064344 |
BrC=1C(=NC(NC=2C=C(S(=O)(=O)N)C=CC2)=NC1)NC=3C=CC(OCC#N)=CC3
| 0.472585 | 3.825853 | 1.125853 | 3.825853 | 2.825853 |
ClC=1C=CC(NC(=S)NNC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3)=CC1
| 0.389789 | 3.797885 | 2.597885 | 2.097885 | 1.697885 |
OC=1C(=C(N(C1O)CC2=CN=CC=C2)C=3C=NC=CC3)C(=O)C=4C(=CC=C(C4)C)C
| 0.489892 | 4.098924 | 3.698924 | 4.198924 | 2.798924 |
O1C=2C(OC1)=CC=C(CN(C(C=3C=CN=CC3)C(=O)NC4CCCCC4)C(=O)CCOC)C2
| 0.626231 | 5.06231 | 3.66231 | 4.36231 | 4.06231 |
O=C1N(C=2N(C=3C(N2)=CC=CC3)C)C(=NC4=C1C=CC=C4)CCCN5C(=O)C=6C(C5=O)=CC=CC6
| 0.372311 | 6.023107 | 0.623107 | 5.123107 | 3.423107 |
S(=O)(=O)(N1C(CCC1)C(=O)NC2CCCCC2)C3=CC=C(C=C3)C
| 0.907543 | 7.975432 | 7.775432 | 7.175432 | 7.075432 |
ClC1=C(S(=O)(=O)N2CCN(CC2)CC(O)COCC3OCCC3)C=C(C=C1)C(F)(F)F
| 0.606806 | 4.768062 | 3.468062 | 4.268062 | 3.768062 |
O(C1=C(C=CC=C1C)C)CC(=O)NN2C(=NC3=C(C2=O)C=CC=C3)C
| 0.793639 | 7.836386 | 6.536386 | 6.436386 | 6.036386 |
C1C(CC2=C(C[C@@H]3[C@@H]([C@@]2(C)C1)CC[C@@]4([C@](CC[C@@H]34)(C(C)=O)OC(C)=O)C)C)=O
| 0.505155 | 3.451552 | 2.051552 | 0.851552 | 2.251552 |
ClC=1C=C(NC2=NC(N3CCCC3)=NC(=N2)NCCO)C(OC)=CC1
| 0.688349 | 5.183489 | 3.083489 | 4.983489 | 4.283489 |
ClC=1C=C(NC(=O)N(CC=2C(F)=CC=CC2)CCCN3CCOCC3)C=CC1
| 0.749088 | 6.490878 | 4.990878 | 5.790878 | 5.890878 |
ClC=1C=CC(C2=NN(C(=O)CCC)C(SC)=N2)=CC1
| 0.805854 | 5.758545 | 5.758545 | 5.258545 | 4.758545 |
O1C2=C(C3=C1CCCC3)C=C4C(OC(=O)C(=C4C)C)=C2C
| 0.575868 | 6.058684 | 4.458684 | 4.658684 | 3.958684 |
O=C1N(NCC2=CC=C(OC)C=C2)C(=NC3=C1C=CC=C3)C
| 0.803055 | 6.830549 | 6.630549 | 6.830549 | 6.530549 |
C1(=CC=C2C(=C1)C(=C(N2)O)C=C3CC(=C(C3=C)C(N4CCN(CC4)C)=O)C)S(=O)(N(C)C5=CC(=CC=C5)Cl)=O
| 0.462929 | 6.529289 | 1.329289 | 4.929289 | 3.729289 |
OC1=C(N2N=C3C(=N2)C=CC=C3)C=C(C=C1)C
| 0.69161 | 5.816097 | 5.116097 | 4.516097 | 4.916097 |
O1C=2C(C=C(C1=O)C(=O)NCC=3OC=CC3)=CC=C(O)C2
| 0.718087 | 6.980868 | 5.980868 | 5.680868 | 5.380868 |
S(C=1N(C(=NN1)CN2N=C(N=N2)C=3C=CC=CC3)C4=CC=CC=C4)CC(=O)NC5=C(OC)C=CC=C5
| 0.306189 | 3.561891 | 0.261891 | 2.661891 | 3.161891 |
S(C=1N(C(=NN1)CC=2SC=CC2)C)CC(=O)NC3=CC=4OC=5C(C4C=C3OC)=CC=CC5
| 0.337324 | 3.573239 | -0.726761 | 3.073239 | 2.273239 |
O=C1NCCC=2C3=C(NC21)C=CC(=C3)C(OCC)=O
| 0.804161 | 6.641609 | 5.941609 | 6.141609 | 5.541609 |
S(=O)(=O)(N1CCOCC1)C=2C=CC(NC(OCC)=O)=CC2
| 0.904564 | 6.845638 | 6.445638 | 6.345638 | 6.045638 |
O1C=2C(C(=CC1=O)C)=CC=C(OCC(=O)N3CC=4C(CC3)=CC=CC4)C2
| 0.682047 | 7.820471 | 5.520471 | 7.120471 | 6.320471 |
S1CC=2C(=NN(C2NC(=O)C=3C=CC(S(=O)(=O)N(C)C)=CC3)C=4C(=CC=CC4)C)C1
| 0.654464 | 6.744637 | 2.544637 | 5.544637 | 4.544637 |
O=C1N(N=C(C=2C1=CC=CC2)CC3=CC=CN=C3)CC(=O)NCCN(CC)CC
| 0.600056 | 5.700558 | 4.300558 | 3.900558 | 3.800558 |
OC=1N=C(N=C2C1C=CC(=C2)C(OC)=O)CN3C=4C(CC3C)=CC=CC4
| 0.732579 | 7.32579 | 5.92579 | 6.22579 | 5.92579 |
S(C=1N(C2=C(N(C(=O)NC2=O)C)N1)CCOC)C3=CC=CC=C3
| 0.759604 | 5.596042 | 5.496042 | 4.896042 | 4.296042 |
S1C(=NC(C=2SC=CC2)=C1)NC(=O)C3=CC(OC)=C(OC)C(OC)=C3
| 0.699807 | 5.09807 | 2.59807 | 4.59807 | 4.89807 |
ClC1=C(S(=O)(=O)N2CCOCC2)C=C(C(Cl)=C1)C(=O)NC3=C(O)C=CC=C3
| 0.726228 | 6.862278 | 5.362278 | 5.462278 | 5.462278 |
S(C=1N=C(N2CCCCC2)N=C(N3CCCCC3)N1)CC=4C(=CC=CC4)C#N
| 0.709566 | 6.495658 | 3.395658 | 4.795658 | 5.195658 |
S1C(N2CCN(CC2)C(=O)CCC(O)=O)=NC=3C1=CC=CC3
| 0.930164 | 8.001636 | 7.401636 | 7.801636 | 6.301636 |
O=C(N1CCCCC1)C=2C(C3=NC4=C(N3)C=CC=C4)=CC=CC2
| 0.781373 | 7.013735 | 7.413735 | 6.013735 | 5.713735 |
S1C=2N=CN3N=NN=C3C2C(C4=CC=CC=C4)=C1
| 0.522424 | 3.824237 | 3.624237 | 3.224237 | 3.024237 |
S(=O)(=O)(N(CCCC)C(=O)NC(=O)NC1=C(OCC)C=CC=C1)C
| 0.779421 | 5.494211 | 5.394211 | 4.894211 | 4.894211 |
O(C(C(=O)N1CCN(C2=CC=C(OC)C=C2)CC1)C3=CC=CC=C3)C(=O)C
| 0.759648 | 6.49648 | 5.19648 | 6.09648 | 5.49648 |
BrC1=C(C=C(OCC(=O)N2CCC(CC2)C(OCC)=O)C=C1C)C
| 0.715038 | 6.050376 | 4.950376 | 5.350376 | 5.150376 |
ClC=1C=C(CN(CCN2CCOCC2)C(=O)NC=3C=C(Cl)C=CC3)C=CC1
| 0.772764 | 6.827636 | 6.527636 | 6.227636 | 6.127636 |
S(C=1N(N=C(N1)C=2C=CC(OC)=CC2)C(=O)C=3OC=CC3)C
| 0.689414 | 4.794144 | 4.194144 | 4.694144 | 4.294144 |
S(C=1N=C(O)C(=C(N1)N)C=2C=CC=CC2)CC(=O)N3C=4C(CC3)=CC=CC4
| 0.535284 | 5.352836 | 3.152836 | 5.052836 | 3.852836 |
C=1(N2C=C(N=N2)CC3=CC=CC=C3)C=CC4=C(C1)C=NN4
| 0.625122 | 5.451219 | 5.651219 | 5.151219 | 4.551219 |
ClC=1SC(S(=O)(=O)NC2=NC=NC=3SC4=C(C23)CCC4)=CC1
| 0.761538 | 6.115381 | 5.415381 | 5.915381 | 5.115381 |
S(C1=NC=NC=2N(N=CC21)C3=CC=C(C=C3)C)CC(=O)NCC(OCC)=O
| 0.37662 | 2.866195 | 1.466195 | 2.566195 | 1.466195 |
O1C2=C(OC1)C=CC(=C2)C(=O)NC3=CC(C=4N=C5N(C4)C=CC=N5)=CC=C3
| 0.607441 | 7.074413 | 4.074413 | 6.074413 | 6.274413 |
O1C(CCC1)CN2C3=NC=4C(N=C3C(=C2N)C(=O)NCCC)=CC=CC4
| 0.734668 | 5.946676 | 4.446676 | 5.946676 | 4.446676 |
O=C1N2C(=NC=3N(CC=C)C(=O)C(=CC31)C#N)C=CC=C2
| 0.518433 | 4.084332 | 3.684332 | 3.284332 | 2.184332 |
N=1C(=C2C(NCCC(C3=CC=C(NC(NC4=CC=CC(=C4)C(F)(F)F)=O)C=C3)=N2)=NC1)N
| 0.47172 | 6.217201 | 3.117201 | 4.717201 | 4.517201 |
O1N2C(CC1CC2C3=CC=CC=C3)C4=CC=C(OC)C=C4
| 0.851712 | 6.71712 | 7.41712 | 6.91712 | 6.01712 |
O1C(CC(C)C)=CC(=C1C)C(=O)NC2=C(OCC)C=CC=C2
| 0.857941 | 7.079409 | 6.779409 | 6.679409 | 6.679409 |
S1C(=NC(C=2SC=CC2)=C1)NC(=O)C=3C=CC(OC)=CC3
| 0.787032 | 6.270318 | 4.470318 | 6.170318 | 5.670318 |
C1=2C(N(C)C(C1=C3C=CC=CC3=NC2C)=O)=O
| 0.643103 | 4.831027 | 4.131027 | 4.731027 | 4.131027 |
S\1C=2N(CCCN2)C(=O)/C1=C\C3=CC=4OCOC4C=C3
| 0.767252 | 5.972519 | 5.572519 | 5.972519 | 4.972519 |
O1C=2C(C=C1C(=O)NC3=NN(N=N3)CCCC)=CC=CC2
| 0.77788 | 6.878797 | 6.378797 | 6.178797 | 5.978797 |
S(=O)(=O)(NC(CC1=CC=CC=C1)C(=O)NC(CC)C)C=2C3=NSN=C3C=CC2
| 0.585286 | 4.652856 | 4.352856 | 4.352856 | 4.852856 |
O=C1N(C=NC=2N(N=NC21)C3=CC(OC)=CC=C3)CC(=O)N4C=5C(CCC4)=CC=CC5
| 0.504794 | 6.147939 | 2.547939 | 5.447939 | 4.647939 |
S1C(CN2C(=C(C=C2C)C(=O)CSC=3OC(=NN3)C4=C(F)C=CC=C4)C)=CC=C1
| 0.292737 | 2.227373 | 0.027373 | 2.627373 | 0.827373 |
ClC1=C2C(NC(=O)C=3C=CC(=CC3)C)=C(SC2=CC=C1Cl)C(=O)N
| 0.681698 | 6.216985 | 5.416985 | 4.416985 | 4.916985 |
OC=1N2C(=NC=3C2=CC=CC3)C(=C(C1C=O)C)C#N
| 0.672204 | 5.022039 | 4.322039 | 4.722039 | 3.122039 |
S(C=1N(CC=2OC=CC2)C(=NN1)COC3=CC=C(C=C3)C)CC4=NC=5C(N4)=CC=CC5
| 0.34922 | 3.792197 | 0.592197 | 3.192197 | 2.692197 |
N12C3(N=C4C1=CC(C=C4)=C(C#N)C#N)C(CC5=C2CCCC5)CCCC3
| 0.725336 | 6.353359 | 4.353359 | 4.153359 | 5.553359 |
O1C=2C=C(CN(CC=3OC=CC3)C(=O)C4=CC=5C(OC4=O)=CC=CC5)C=CC2OC1
| 0.469362 | 4.193621 | 2.493621 | 3.393621 | 3.093621 |
O1C=2C=C(NC=3N4C(=NC3C=5C=CC(O)=CC5)N=CC=C4)C=CC2OC1
| 0.590149 | 6.901486 | 5.301486 | 5.001486 | 4.701486 |
O1C2=C(C(=C1C)C(=O)NC(CC=3C=4C(NC3)=CC=CC4)C(=O)O)CCCC2
| 0.645025 | 6.650255 | 4.850255 | 5.450255 | 4.550255 |
O(C1=CC=C(CNC=2N(N=C(NCC3=CC=C(OC)C=C3)N2)C(=O)COC)C=C1)C
| 0.525426 | 4.554258 | 1.654258 | 4.254258 | 3.854258 |
S(=O)(=O)(N(C)C)C=1C=CC(=CC1)C(OC=2C=3C(NC(=O)C2)=CC=CC3)=O
| 0.706755 | 6.967555 | 4.667555 | 6.567555 | 5.367555 |
O(C1=C(OCC)C=CC(=C1)C(OCC(=O)NCC=2OC=CC2)=O)CC
| 0.701623 | 4.916234 | 3.816234 | 5.016234 | 4.816234 |
S1C=2N(N=C(C1)C)C(=NN2)C3=NC=CC=C3
| 0.748772 | 5.487719 | 4.687719 | 4.587719 | 4.487719 |
O=C(NC=1C=C(C=CC1)C)CC2=CC=C(C3=C4C(NN=C4N)=CC=C3)C=C2
| 0.509567 | 6.495668 | 3.395668 | 4.895668 | 4.995668 |
O=C1N(N=CN2C1=CC=3C2=CC=CC3)CC(=O)NC=4C=C(C=C(C4)C)C
| 0.620092 | 6.900921 | 4.400921 | 6.000921 | 4.800921 |
S1C(=NN=C1SCC(=O)NC2CC2)NC(=O)C(C)C
| 0.614253 | 4.042531 | 3.242531 | 3.242531 | 3.242531 |
S(=O)(=O)(NC1=CC(NC(=O)CCNC(=O)C)=CC=C1OC)C2=CC=C(F)C=C2
| 0.617914 | 4.979143 | 4.479143 | 3.679143 | 4.079143 |
O=C(N1C=2C(CCC1)=CC=CC2)CN3CCC(NC(=O)CC=4C=C(OC)C(OC)=CC4)CC3
| 0.701088 | 8.410883 | 4.710883 | 6.710883 | 6.710883 |
ClC=1C(OC)=CC(NC(=O)C2=NN3C(N=C(C=C3C)C)=C2)=C(OC)C1
| 0.772191 | 6.921912 | 4.521912 | 6.121912 | 6.221912 |
FC(F)(F)C1=NN2C(C3C(=NC2=N1)CC(CC3=O)C=4OC=CC4)C5=CC=CC=C5
| 0.641947 | 5.919471 | 5.319471 | 4.719471 | 5.819471 |
S1C=2N=C(C(C(C2C(N)=C1C#N)C=3OC=CC3)C(OCC=C)=O)C
| 0.678278 | 3.68278 | 3.28278 | 4.18278 | 3.18278 |
ClC=1C=C(CN2CCNC2=O)C=CC1
| 0.794316 | 4.843164 | 4.543164 | 4.643164 | 4.443164 |
O=C(C1=C2N(C(=C1C)CCC(OC)=O)C=CC=C2)C=3OC=CC3
| 0.536161 | 4.161611 | 3.661611 | 3.361611 | 2.661611 |
O=C1N(C2CCCCC2)C(CC1)C(=O)NCCN3CCOCC3
| 0.811286 | 6.112865 | 6.712865 | 5.812865 | 5.612865 |
N1(CCCC1)C2=NC(NC(C3=CC=CC=C3)C)=C4C(=N2)C=CC=C4
| 0.773735 | 7.937352 | 5.037352 | 7.237352 | 6.237352 |
S(=O)(=O)(N1C=2C(N=C1N)=CC=C(C=3N4C(SC=C4)=NC3C5=CC=C(F)C=C5)C2)C(C)C
| 0.433723 | 4.537229 | 1.737229 | 3.537229 | 3.137229 |
S(CC=1N(N=NC1C(OC(C)C)=O)C2=NON=C2N)C3=NC=CC=C3
| 0.507721 | 3.177212 | 2.977212 | 3.077212 | 2.377212 |
C(NC=1C(C)=CC=CC1)(=O)C(NCCC)C
| 0.799248 | 5.092484 | 5.092484 | 5.092484 | 4.992484 |
S1C2C(N=C(SCC(=O)NC3=C(OC)C=C(OC)C=C3)N(C2=O)C4=CC=C(OCC)C=C4)=CC1
| 0.582919 | 5.229194 | 1.629194 | 3.729194 | 3.929194 |
S(C=1N(C(=NN1)C2=CN=CC=C2)C3=CC=C(C=C3)C)CC(=O)N4CCOCC4
| 0.618512 | 4.985125 | 4.185125 | 4.485125 | 4.585125 |
S1C=2N=C3N(CCC(CC3)C)C(=O)C2C(=C1NC(=O)N4CCN(CC4)C(OCC)=O)C
| 0.763271 | 6.032708 | 4.732708 | 5.932708 | 5.732708 |
S(=O)(=O)(N1CCC(CC1)C(OCC=2OC(=NN2)C=3C=CC=CC3)=O)C=4SC=CC4
| 0.55074 | 5.107404 | 2.507404 | 5.407404 | 3.707404 |
S(CC1=C(ON=C1C)C)CC(=O)N2CCN(C=3C(=C(C=CC3)C)C)CC2
| 0.802916 | 7.529162 | 5.829162 | 5.529162 | 7.229162 |
S1C(C=2C=C(OC)C=3C(=C(OC3C)C)C(=O)C2)=CC=C1
| 0.710223 | 4.902229 | 5.402229 | 4.102229 | 4.402229 |
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