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)(NCCN1CCCCCC1)C=2C=C3OC(=O)N(C3=CC2)C
| 0.875402 | 7.854022 | 7.454022 | 7.354022 | 7.254022 |
O(C=1C=CC(C2=NN(C(=N2)N)C(=O)CC)=CC1)C
| 0.888603 | 7.686032 | 6.686032 | 6.786032 | 5.986032 |
ClC=1C=C(C(=O)C2=C(N(CCCN3C=CN=C3)C(O)=C2O)C=4SC=CC4)C=CC1OCC
| 0.327443 | 1.074433 | -0.525567 | 0.974433 | 0.374433 |
O(C1=CC(C=C(C=2NN=C(N)C2C#N)C#N)=CC=C1O)C
| 0.732529 | 5.225285 | 5.125285 | 4.525285 | 4.325285 |
O1C2=C(OCC1)C=CC(=C2)C(=O)NCC(O)=O
| 0.787892 | 5.578916 | 4.978916 | 4.878916 | 4.778916 |
O1N=C(C=C1C2C(C3=CC=CC=C3)CC(=O)CC2=O)C
| 0.786448 | 7.264478 | 6.264478 | 5.864478 | 5.464478 |
S=C1N(C(=O)C2=C(N1)C=C(C=C2)C(=O)NC=3C(OC)=CC(OC)=CC3)CC=4OC=CC4
| 0.443093 | 4.130927 | 1.130927 | 3.930927 | 2.730927 |
O=C1N(C(C(=O)NC2CCCC2)(CC1)C)CC=3C=C4OCOC4=CC3
| 0.910382 | 7.703818 | 8.103818 | 6.603818 | 6.903818 |
ClC1=CC=C(S(=O)(=O)NC2=CC=3N=C(N(C3C=C2)C)CN4CCCCC4)C=C1
| 0.679237 | 6.292367 | 3.492367 | 6.092367 | 5.292367 |
O=C(NC(C1=CC(OC)=CC=C1)C)C=2C=C(C(C=3C=CN=CC3)=CC2)C
| 0.736847 | 7.268474 | 4.468474 | 6.868474 | 5.568474 |
S1C(NC2(C(C(=NC2=O)C)C(OC)=O)C(F)(F)F)=NC=C1
| 0.856254 | 5.16254 | 5.66254 | 5.86254 | 4.16254 |
N1(N=CC=2C1=NC=NC2NC3=CC=4C(C=C3)=CC=CC4)C
| 0.609791 | 6.397914 | 5.397914 | 5.397914 | 3.997914 |
O1CCN(CC1)C=2N=C(NC(C)(C)C)N=C(OC3=NN(C4=CC=CC=C4)C(=O)C=C3)N2
| 0.660965 | 6.909653 | 3.609653 | 5.609653 | 5.409653 |
O1C(=NC=2C1=CC=CC2)C=3C=C4C(N=CC=C4C)=CC3
| 0.510382 | 4.903817 | 4.803817 | 3.803817 | 4.303817 |
S1C(SCC(=O)NC2=NC3=C(C(=O)CCC3)C=N2)=NN=C1C
| 0.851906 | 8.219062 | 7.019062 | 7.319062 | 6.219062 |
O(C(=O)C=1NC(=C(C1C)C)C)CC
| 0.709897 | 3.798973 | 2.998973 | 3.098973 | 3.198973 |
S(=O)(=O)(N1C(CCCC1)C2=CC=CN=C2)C=3C=CC(NC(=O)C)=CC3
| 0.910118 | 7.60118 | 6.80118 | 7.60118 | 6.20118 |
S(=O)(=O)(N1CCC(CC1)C(=O)NCCC=2C=C(OC)C(OC)=CC2)C=3C4=NSN=C4C=CC3
| 0.516372 | 5.563723 | 2.263723 | 4.963723 | 4.363723 |
S(=O)(=O)(NCCC(=O)NC=1C=CC(=CC1)C)C=2C=C3OC(=O)N(C3=CC2)C
| 0.667268 | 6.17268 | 4.97268 | 5.97268 | 5.17268 |
O1C2=C(CN3CCN(CC3)CCO)C(O)=CC=C2C(=O)C(=C1C)C4=CC(OC)=C(OC)C=C4
| 0.56262 | 5.426203 | 1.926203 | 3.626203 | 2.926203 |
S(C=1C=2C(N(C(=O)C1)CC)=CC=CC2)CC(=O)NCCCN3CCN(C4=CC=C(F)C=C4)CC3
| 0.373278 | 3.732777 | -0.467223 | 3.732777 | 2.932777 |
O1C23C(C(C1C=C2)C(=O)NCC=4C=C5OCOC5=CC4)C(=O)N(C3)CC6=CC=C(C=C6)C
| 0.734229 | 8.042292 | 5.142292 | 6.442292 | 7.642292 |
O1C(=NC2=C(C=CC=C2)C1=O)C3=CC=CN=C3
| 0.635725 | 5.557246 | 4.757246 | 4.857246 | 4.157246 |
S(=O)(=O)(NCC)C1=C(C=C(N2CCCC2=O)C=C1C)C
| 0.919851 | 7.098509 | 7.498509 | 6.198509 | 6.598509 |
BrC=1SC(S(=O)(=O)NC2C3CC(C2)CC3)=CC1
| 0.922389 | 6.72389 | 6.62389 | 6.72389 | 6.22389 |
ClC1=CC=C(S(=O)(=O)N2CCN(CC2)CC(=O)NC=3C=CC(OCC)=CC3)C=C1
| 0.72002 | 6.4002 | 4.6002 | 6.3002 | 5.6002 |
S1C=2C(N=C1N3CC(C(=O)NCCN4CCOCC4)CCC3)=C(C=C(C2)C)C
| 0.83309 | 8.330903 | 4.630903 | 7.030903 | 6.830903 |
O(C=1C(C2=NC=3N(N=NN3)C(C=4C=C(OC)C(OC)=CC4)C2)=CC=C(OC)C1)C
| 0.633492 | 5.034916 | 3.934916 | 4.034916 | 4.134916 |
O1C(=CC=C1N(=O)=O)/C=N/NC(=O)N
| 0.408189 | 0.981893 | 0.581893 | 0.881893 | 0.681893 |
C=12C(=C(C=C(C1C(C=C(C3=C(Cl)C=CC=C3)O2)=O)O)O)[C@H]4CCN(C[C@H]4O)C
| 0.609599 | 6.695989 | 2.295989 | 2.295989 | 3.995989 |
O=C1C(=NC=2N=C(NC3=CC(OC)=C(OC)C=C3)N=CC2)C(NC(C(C)(C)C)C)C1=O
| 0.650993 | 5.909934 | 2.809934 | 4.609934 | 4.209934 |
C1=CC=CC(NC(=O)C=2C=CC(=C(S(N(CC)CC)(=O)=O)C2)OC)=C1C(O)=O
| 0.696846 | 6.068464 | 5.068464 | 5.068464 | 4.768464 |
S1C=2N=C(SCC(=O)NC(C(C)C)(C#N)C)N(C(=O)C2C(C=3OC=CC3)=C1)C4=CC=CC=C4
| 0.300872 | 2.608717 | -1.591283 | 0.908717 | 0.808717 |
O=C(NC12CC3CC(C1)CC(C2)C3)C4=CC(O)=CN=C4
| 0.869126 | 6.591263 | 7.291263 | 6.691263 | 6.191263 |
O=C(NC1=CC=C(N2CCN(CC2)CC)C=C1)C=3C=4C(=NC=CC4)C=CC3
| 0.77185 | 8.218495 | 4.318495 | 6.518495 | 7.418495 |
O1C2=C(C(C3=CC=CC=C3)=CC1=O)C(OCC(=O)N(C)C)=CC(=C2)C
| 0.685905 | 5.659045 | 4.859045 | 2.959045 | 4.359045 |
S(=O)(=O)(NCCSC=1OC=2C(N1)=CC=CC2)C3=CC=CC=C3
| 0.554195 | 4.241954 | 4.041954 | 3.541954 | 3.641954 |
S1C=2N=C(SCC(=O)N)N(C(=O)C2C(C=3OC=CC3)=C1)C4=CC=CC=C4
| 0.421763 | 2.617631 | 2.417631 | 1.717631 | 1.617631 |
O1C(=NC2=C1C=C(C=C2)C)CCC=3OC4=C(N3)C=CC(=C4)C
| 0.56232 | 5.6232 | 4.7232 | 4.7232 | 4.3232 |
O(C1=C(NC(=O)CC)C=CC(OC)=C1)C
| 0.825146 | 4.951461 | 4.451461 | 4.651461 | 4.151461 |
S(=O)(=O)(N1CCCCC1)C2=CC=C(NC=3N(CC4=CC=CC=C4)C(O)=C5C3N=CC=C5)C=C2
| 0.433385 | 4.633852 | 0.833852 | 3.733852 | 3.933852 |
O1C2=C(C=C(C=C2)COC)C=C1C(O)=O
| 0.836364 | 5.563645 | 4.863645 | 4.963645 | 5.263645 |
O=C1N(C(=O)N=CC1C(=O)N2C=3C(CC2)=CC=CC3)C4=CC=C(C=C4)C
| 0.784486 | 7.544858 | 6.044858 | 7.844858 | 7.044858 |
C1(=C(C=C2CC=3C(=NNC3NC=4C=CC=C(C4)F)C2=C1)OC)OC
| 0.597671 | 5.676707 | 4.476707 | 5.176707 | 4.676707 |
FC(F)(F)C(O)(C=1C(=NN(C1O)C2=CC=CC=C2)C)C(OC)=O
| 0.83866 | 6.186596 | 6.586596 | 5.786596 | 5.186596 |
S(=O)(=O)(N(C=1C=CC(C(=O)N2CCN(CC2)C3=CC=C(F)C=C3)=CC1)C)C
| 0.801657 | 6.916568 | 4.616568 | 6.716568 | 6.516568 |
ClC=1C2=C(N3C(OC2=O)=C4C(=C3O)C(OC)=C(OC)C=C4)C=CC1
| 0.600874 | 5.908745 | 5.408745 | 4.608745 | 3.908745 |
S(C=1N(CCCOC)C(=NN1)C=2C=CC=CC2)CC(=O)NC(C)C
| 0.557137 | 3.671369 | 2.971369 | 3.271369 | 2.571369 |
OC=1C=CC(C(C=2C=CC(O)=CC2)(CCC(O)=O)C)=CC1
| 0.787982 | 6.679816 | 5.579816 | 5.879816 | 4.879816 |
S(=O)(=O)(NCCCCCC)C=1C=C(OC)C(OC)=CC1
| 0.711973 | 3.819735 | 3.619735 | 4.019735 | 3.819735 |
S(C=1N(C(=O)C=2C(N1)=CC(OC)=C(OC)C2)CC)CC
| 0.626362 | 3.063624 | 2.963624 | 2.963624 | 2.463624 |
O1C2=C(OC1)C=CC(NC(=O)C3=C4N(N=C3)C(=CC(=N4)C)C)=C2
| 0.785747 | 7.257475 | 7.157475 | 6.757475 | 6.357475 |
O=C1N(CCCC(=O)NC=2C=C(OC)C=CC2)C(=O)NC3=C1C=CC=C3
| 0.709767 | 6.697674 | 5.697674 | 5.797674 | 6.297674 |
C=1C=C2C(=CC1Cl)/C(=C/C=3C=C(C(=C(C3)Cl)O)Cl)/C(N2)=O
| 0.729415 | 6.294151 | 5.194151 | 4.694151 | 4.694151 |
S(C1=NC=NC2=C1N3C(=C2C#N)CCCCC3)CC
| 0.622271 | 4.122708 | 2.722708 | 2.822708 | 2.522708 |
S1C=2N(N=C1CC3=CC=CC=C3)C(=NN2)CN4N=NC=5C4=CC=CC5
| 0.49946 | 4.894598 | 3.694598 | 4.694598 | 4.894598 |
S(C=1N(C(=O)C2=C(N1)C=CC=C2)CC)CC(=O)N3CCN(C4=CC=C(F)C=C4)CC3
| 0.463777 | 4.63777 | 1.23777 | 4.13777 | 3.73777 |
FC(F)(F)C1=NC(=NC2=C1CC(CC2)C)NCCO
| 0.885819 | 6.558192 | 6.958192 | 6.358192 | 5.658192 |
C1CC(=O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C
| 0.656057 | 6.060565 | 4.660565 | 2.960565 | 4.260565 |
S1C2=C(N=C1NC(=O)C(CC)C)CC(CC2=O)(C)C
| 0.923954 | 6.739536 | 6.839536 | 6.439536 | 6.139536 |
O1C2=C(OCC1)C=CC(NC=3N=C(N=C(N3)N)CN4CCN(CC4)C)=C2
| 0.819055 | 7.690549 | 4.790549 | 6.790549 | 6.190549 |
BrC1=CC=2C(O)(CC(=O)C3=CC=4OCOC4C=C3)C(=O)NC2C=C1
| 0.787583 | 7.67583 | 6.17583 | 6.87583 | 6.07583 |
ClC1=C(S(=O)(=O)N2CCOCC2)C=C(C(Cl)=C1)C(OCC=3OC(=NN3)C=4C=CC=CC4)=O
| 0.475667 | 4.756675 | 1.956675 | 4.756675 | 4.056675 |
ClC=1C=C(CSCC=2N(C(SCC(=O)NC=3SC=CN3)=NN2)C)C=CC1Cl
| 0.489763 | 3.39763 | 1.59763 | 3.49763 | 2.49763 |
S(C=1C=2C(N(CC)C(=O)C1)=CC=CC2)CC(=O)NC=3C=C4OCCOC4=CC3
| 0.668474 | 6.884744 | 4.384744 | 6.784744 | 5.284744 |
ClC=1C=C(N(CN2CCCC2=O)C(=O)C3=C(OCC)C=CC=C3)C=CC1
| 0.770591 | 6.005912 | 6.005912 | 5.105912 | 4.505912 |
OC=1N(C(O)=CC1N2CCC(CC2)C(OCC)=O)C=3C=CC(=CC3)C(OCC)=O
| 0.716616 | 5.966164 | 3.566164 | 4.966164 | 5.566164 |
O=C(N1N=C(N=C1N)C2=CC=CN=C2)CC3=CC=C(OC)C=C3
| 0.789352 | 7.293518 | 5.693518 | 6.593518 | 6.793518 |
S1C2(N(C(C1)C(OCC(=O)NC=3SC=CC3C#N)=O)C(=O)CC2)C
| 0.812991 | 5.729909 | 5.729909 | 5.529909 | 4.529909 |
ClC=1C=CC(NC=2N=C(N=C(N2)N)CN3CC(CCC3)C(OCC)=O)=CC1
| 0.724731 | 6.747309 | 4.547309 | 6.647309 | 5.747309 |
BrC1=CN2N=C(C(=O)N3CC(CCC3)C(OCC)=O)C=C2N=C1
| 0.759575 | 5.195751 | 4.195751 | 6.095751 | 4.895751 |
O(C1=CC=C(OC)C=C1)CC(=O)NCCN(CC)CC
| 0.745144 | 4.651437 | 4.051437 | 4.151437 | 4.151437 |
OC=1N(C(NC=2C=C(C(=CC2)C)C)=C3N=CC=CC31)C=4C(=CC=CC4)C
| 0.523487 | 5.334869 | 4.334869 | 4.334869 | 3.334869 |
O(C(=O)C1=C(N(N=C1C)CC2=CC=CC=C2)N)CC
| 0.852458 | 6.224577 | 6.324577 | 5.724577 | 5.724577 |
O1C2=C(OC1)C=CC(=C2)C(=O)NC3=CC4=NN(N=C4C=C3)C5=CC=CC=C5
| 0.607221 | 7.772206 | 4.072206 | 6.372206 | 6.772206 |
O(C=1C=C(C2=NN(N=N2)CC(=O)N(C3=CC=CC=C3)CC(=O)NCCC(C)C)C=CC1OC)C
| 0.462204 | 3.922037 | 0.822037 | 3.522037 | 3.022037 |
ClC=1C=CC(C(=O)CSC=2OC(=NN2)CNC(=O)C=3SC=CC3)=CC1
| 0.486398 | 3.763979 | 2.163979 | 3.363979 | 2.863979 |
S1N=C(N2CCOCC2)C(OC(OC)=O)=N1
| 0.702995 | 3.829949 | 2.729949 | 3.229949 | 2.329949 |
O1C23C(C(C1C=C2)C(O)=O)C(=O)N(C3)C4=CC(OC)=CC=C4
| 0.845086 | 6.650855 | 7.350855 | 6.550855 | 5.850855 |
FC(F)(F)C=1N=C(NC(=O)NC=2C=3C(N=CC2)=C(F)C=CC3)C=CC1
| 0.672018 | 6.820177 | 4.820177 | 6.520177 | 5.720177 |
ClC1=CC=C(N(C(=O)C2=C3C(=C(N4CCN(CC4)C=5N=CC=CN5)N=C2)C=CC=C3)C)C=C1
| 0.454463 | 4.344632 | 1.244632 | 0.844632 | 2.944632 |
O1C(CNC=2N(N=C(N2)C=3C=CC=CC3)C(=O)C=4C=CC=CC4)=CC=C1
| 0.595389 | 5.953892 | 4.453892 | 5.553892 | 4.453892 |
S(=O)(=O)(N(CC(=O)NC1=C2N=CC=CC2=C(OC)C=C1)C)C=3C=C4OCCOC4=CC3
| 0.622764 | 6.027637 | 3.827637 | 5.727637 | 4.427637 |
S1C2=NC=NC(NCC=3OC=CC3)=C2C(=C1C)C
| 0.781617 | 6.01617 | 5.41617 | 5.21617 | 4.61617 |
C=1C=C(C2=CSC(=N2)NC(C3=CC=NO3)=O)C=CC1C
| 0.800852 | 7.208518 | 5.908518 | 6.408518 | 6.308518 |
S1C(C2=CC(OCC(N)CC=3C=4C(NC3)=CC=CC4)=CN=C2)=CC=5C1=CN=CC5
| 0.42965 | 4.196499 | 1.796499 | 3.796499 | 3.596499 |
C=1C=CC=2C(=NN(C2C1)CC3=C(C=C(C=C3)Cl)Cl)C(=O)O
| 0.790344 | 6.903437 | 6.103437 | 6.203437 | 5.403437 |
O(C=1C(N2CCN(CC2)C(=O)C3=CC(=CC=C3)C4=CC=C(O)C=C4)=CC=CC1)CC
| 0.686426 | 7.164257 | 3.664257 | 7.064257 | 5.964257 |
O1C=2C=C(C(=O)NCC(CCCC)CC)C=CC2OC1
| 0.830983 | 6.409826 | 6.009826 | 5.709826 | 5.609826 |
O1N=C(N=C1CCC(=O)NCCN2CCN(CC3=CC=CC=C3)CC2)C=4C=CC(=CC4)C
| 0.559368 | 5.79368 | 3.59368 | 5.59368 | 4.49368 |
BrC=1C=C(C=2OC(=CC2)C(=O)NC3=CC(NC(=O)C=4OC=CC4)=CC=C3)C=CC1
| 0.40141 | 5.414102 | 1.914102 | 4.514102 | 3.414102 |
S(C=1N=CN=C2C1C=CC=C2)CC(=O)NC=3SC=CC3C#N
| 0.58771 | 4.177097 | 3.477097 | 3.677097 | 3.677097 |
BrC1=CC=C(NC(=O)C2=C(C=CC=C2)C)N=C1
| 0.920978 | 7.809783 | 7.109783 | 6.709783 | 6.709783 |
S=C1N(CCCC(=O)N2CCN(CC2)C=3N=CC=CN3)C(=O)C4=C(N1)C=C5OCOC5=C4
| 0.581124 | 5.711242 | 3.011242 | 5.611242 | 5.311242 |
ClC=1C=C(F)C(C=2NC(=CC2C(=O)N)C=3N=C(N=CC3)N)=CC1
| 0.684575 | 6.045751 | 5.445751 | 5.445751 | 5.045751 |
ClC1=C(N2CCN(CC2)C(=O)C(C)C)C=CC(NC(=O)COC=3C(=CC=CC3)C)=C1
| 0.754248 | 7.64248 | 4.84248 | 6.64248 | 6.14248 |
O(C(=O)C=1C(=C(NC1C)C(=O)C)C)CC
| 0.611556 | 3.115557 | 2.615557 | 2.415557 | 2.615557 |
S(=O)(=O)(NC=1N=CC=CN1)C=2C=CC(NC(=O)CC=3SC=CC3)=CC2
| 0.690339 | 6.303393 | 4.803393 | 6.403393 | 5.003393 |
ClC=1C=CC(C2=NC(NC2=O)(C)C)=CC1
| 0.775985 | 5.25985 | 5.15985 | 4.75985 | 4.65985 |
N1(C2=NN=C(C3=C2C=CC=C3)CC=4C=NC=CC4)CCN(CC1)C=5N=CC=CC5
| 0.539578 | 5.295775 | 2.795775 | 5.495775 | 4.395775 |
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