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(CC=1N=C(OC1C)C2=CC(OC)=CC=C2)CC(=O)NCC3OCCC3
| 0.762727 | 6.227269 | 5.527269 | 6.527269 | 5.627269 |
O(C=1C=CC(=CC1)C(=O)O)CCC(C)C
| 0.808879 | 5.188785 | 5.088785 | 4.588785 | 4.488785 |
ClC=1C=C2C(NC(=O)N(CC=3OC=CC3)C2=O)=CC1
| 0.778116 | 6.081161 | 6.081161 | 6.181161 | 5.481161 |
BrC1=C(OCC)C=2SC=3N=CN=C(O)C3C2C=C1
| 0.780263 | 5.602629 | 5.402629 | 4.802629 | 5.002629 |
S(C=1N(CC2OCCC2)C(=NN1)C=3OC=CC3)CC(=O)C=4C=CC(F)=CC4
| 0.453264 | 3.732645 | 3.332645 | 3.232645 | 2.932645 |
S1C=2N(N=C1C3=CC=4OCOC4C=C3)C(=NN2)C5OC=6C(OC5)=CC=CC6
| 0.52857 | 5.585704 | 3.085704 | 5.585704 | 4.585704 |
FC1=CC=C(N2CCN(C(C3=CN=CC=C3)CNC(=O)C4CCCCC4)CC2)C=C1
| 0.787435 | 7.374353 | 4.174353 | 6.674353 | 6.674353 |
S(C=1OC(=NN1)CNC=2C=CC=CC2)CC(=O)N3C=4C(CCC3)=CC=CC4
| 0.65685 | 6.968502 | 5.068502 | 6.268502 | 5.668502 |
BrC=1C=CC(C=2N(CC=3OC=CC3)C(S)=NN2)=CC1
| 0.742935 | 4.329346 | 4.929346 | 4.829346 | 4.029346 |
O(C=1C2=C(C(O)=CC=C2)C=CC1)C(=O)C=3C=CC=CC3
| 0.565883 | 5.358834 | 4.358834 | 4.658834 | 3.958834 |
BrC=1OC(C(=O)NC=2C=CC(S(=O)(=O)N3CCCCCC3)=CC2)=CC1
| 0.803934 | 7.939336 | 5.039336 | 7.239336 | 5.439336 |
S=C(N1CCN(CC1)C)C=2C=CC(N(C)C)=CC2
| 0.750712 | 4.107118 | 4.507118 | 4.807118 | 3.707118 |
O1C=2C(N(C1=O)CCC(=O)NC=3C=CC(=CC3)CC)=CC=CC2
| 0.786888 | 7.468884 | 6.668884 | 6.668884 | 6.468884 |
ON(C=1C=C(O)N(C1O)CC2=CC=CC=C2)C=3C=C(O)N(C3O)CC4=CC=CC=C4
| 0.311255 | 2.612547 | -0.087453 | 1.912547 | 1.112547 |
S(=O)(=O)(N1CCCCC1)C2=CC=3C(=C(OC3C=C2)C(=O)N4CCN(CC4)C(OCC)=O)C
| 0.691253 | 5.812533 | 3.612533 | 6.312533 | 5.312533 |
O1C(=C(C(=C1/N=C/N2CCOCC2)C#N)C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4
| 0.434123 | 3.841226 | 0.641226 | 3.141226 | 3.041226 |
S(C=1N=C2N(C=3C(C2=NN1)=CC(OC)=CC3)C)CC(=O)N4C(CCCC4C)C
| 0.626207 | 6.062069 | 3.862069 | 5.462069 | 4.662069 |
OC=1C=C(N=C(CC(=O)C=2C=CC=CC2)C)C=CC1
| 0.665898 | 4.958979 | 4.858979 | 4.558979 | 4.258979 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCCCN(CC)C=2C=C(C=CC2)C)CC
| 0.652011 | 5.72011 | 3.52011 | 5.22011 | 4.82011 |
O(C1=CC(NC(=O)NCC=2N(C=CC2)C)=CC=C1)C
| 0.885205 | 6.752054 | 6.352054 | 6.452054 | 6.052054 |
S(=O)(=O)(N(CC(C1=CC=CC=C1)CC(=O)NC=2SC=NN2)C)C3=CC=CC=C3
| 0.60944 | 4.494398 | 4.094398 | 4.994398 | 3.994398 |
S(C=1N(C(=NN1)C=2OC=CC2)C3=CC=CC=C3)CC(=O)N=C4C(=O)N(N(C4C)C)C5=CC=CC=C5
| 0.38179 | 4.617898 | 0.917898 | 4.317898 | 2.017898 |
S1C=2N(C(=N)C(C(C2C(OC)=O)C=3C(OC)=CC=CC3)C(OCC)=O)C(=O)C1C
| 0.731466 | 4.714662 | 3.714662 | 2.514662 | 3.814662 |
O=C(NC(C)(C)C)C1=CC=2N=C3C(NC4=C3C=CC=C4)=NC2C=C1
| 0.560703 | 6.307026 | 4.107026 | 5.007026 | 4.007026 |
FC1=C(C=2N=C(ON2)CCC(=O)NCCN3CCN(CC3)CC4=CC=CC=C4)C=CC=C1
| 0.554976 | 5.949757 | 3.249757 | 5.349757 | 5.049757 |
S(CC=1N=C(OC1C)C=2C=CC(=CC2)C)CC(=O)NCCN3CCN(CC4=CC=CC=C4)CC3
| 0.472934 | 4.429341 | 0.529341 | 4.229341 | 2.229341 |
FC=1C=CC(C2=NN(N=N2)CC(=O)N(C3CCCC3)CC(=O)NCCC(C)C)=CC1
| 0.677645 | 5.876453 | 4.376453 | 5.576453 | 5.576453 |
S1N=C(SCC(=O)N)C(=C1SC)C#N
| 0.809049 | 3.390492 | 3.590492 | 3.490492 | 3.290492 |
S(C=1OC(=NN1)CCN)CC=2C(F)=CC=CC2
| 0.825562 | 5.755617 | 5.255617 | 5.055617 | 4.855617 |
S(C1=C(C=CC=C1)C(OCC=2OC(=NN2)C=3C=CC=CC3)=O)C=4C(=CC=CC4)C#N
| 0.405488 | 4.254884 | 1.954884 | 3.754884 | 3.154884 |
FC=1C=CC(C(=O)N2CCC(C3=NC=4N(N=NC4C(O)=N3)CC=5C(OC)=CC=CC5)CC2)=CC1
| 0.485621 | 5.95621 | 2.15621 | 6.05621 | 4.25621 |
S(C1=C(C2=C(N=C1O)C=C3OCOC3=C2)C)CCCC
| 0.684276 | 4.842758 | 4.442758 | 4.442758 | 3.942758 |
FC1=CC=C(C2N(CCC3(O)C2CCCC3)C(OCC)=O)C=C1
| 0.904346 | 6.543456 | 7.243456 | 5.743456 | 6.143456 |
S(O)(O)(=CC1=CC=C(C=C1)C)=CCC(=O)NCC=2SC=CC2
| 0.731844 | 5.818442 | 4.718442 | 5.218442 | 4.718442 |
O=C1C2=C(N=C(N=C2)NC(=O)C3=CC(OC)=CC=C3)CC(C1)C
| 0.941593 | 9.415933 | 6.615933 | 8.715933 | 7.815933 |
O1CCN(CC1)C=2N=C(N=C(OC)N2)NC
| 0.760557 | 4.705573 | 4.105573 | 4.205573 | 3.405573 |
ClC=1C(OCC=2ON=C(N2)C=3C=CN=CC3)=CC=CC1
| 0.736094 | 5.960935 | 5.560935 | 5.560935 | 5.460935 |
S1C(CNC(=O)CC2=CC=C(OC)C=C2)=CC=C1
| 0.898173 | 6.681727 | 6.481727 | 6.381727 | 5.981727 |
O=C(N1CC=C(C=2C3=C(NC2)N=CC=C3)CC1)NC(C4=CC(OC)=CC=C4)C
| 0.719171 | 7.391711 | 4.291711 | 6.791711 | 6.691711 |
BrC1=C(C=2N3N=C(SC3=NN2)CC4=CC=CC=C4)C=CC=C1
| 0.54203 | 4.220298 | 5.120298 | 3.620298 | 4.520298 |
O1C(OCC1CCC)(C2=CC=C(C=C2)C)CN3N=CN=C3
| 0.848017 | 6.180174 | 6.580174 | 6.280174 | 5.280174 |
ClC=1C=C(C=2N(CC=3OC=CC3)C(SCC4=NC=5C(N4)=CC=CC5)=NN2)C=CC1
| 0.371013 | 3.710133 | 1.410133 | 2.910133 | 3.010133 |
C=1(NC2=NC=NC3=CC(=C(C=C23)OC)OC)C=CC(=CC1)OC4=CC=CC=C4
| 0.502119 | 5.121188 | 1.421188 | 3.921188 | 4.121188 |
O1C2=CC(C3N4N=C(C=C4C5=C(N3)C(=CC(=C5)C)C)C)=CC=C2OC1
| 0.725752 | 6.957523 | 3.757523 | 6.057523 | 6.257523 |
O=C1N(C2=C(C(=O)N1CCCC(=O)NCC=3OC=CC3)C=CC=C2)CC(=O)NC=4C=CC(=CC4)CC
| 0.356049 | 4.460492 | 0.260492 | 3.260492 | 2.660492 |
N1(N=NC(=C1C2=CC=CC=C2)C3=CC=4C(=NNC4N)C=C3)CC5=CC=CC=C5
| 0.50095 | 5.5095 | 4.2095 | 4.7095 | 3.2095 |
O1C=2C(N=C1NC=3C=CC(C4=NN(C=5N=CN=C(N)C54)C6CCC(OCCOC)CC6)=CC3)=CC(=CC2C)C
| 0.243469 | 3.434691 | -0.065309 | 2.034691 | 1.734691 |
O1C2=C(N(C(=C2)C(=O)NCC3=C(OC)C(OC)=CC=C3)C)C=4C1=CC=CC4
| 0.583754 | 5.737545 | 2.037545 | 4.537545 | 4.237545 |
S1C2=C(CCN(C2)C)C3=C1N=C(SCC(=O)NC=4SC=CN4)N(C3=O)C5=CC=C(OC)C=C5
| 0.320073 | 2.800726 | -0.199274 | 1.200726 | 2.200726 |
O(C1=C(CN2C3=NC=4C(N=C3C(=C2N)C#N)=CC=CC4)C=CC=C1OC)C
| 0.60098 | 4.409799 | 2.909799 | 3.409799 | 3.409799 |
S(=O)(=O)(NCCC1=CC(OC)=C(OC)C=C1)C=2C=C(C=CC2)C(O)=O
| 0.741018 | 6.810177 | 5.910177 | 5.710177 | 5.510177 |
C=12C(C=3C(OC(=O)C)=CC=CC3C(C1C=C(C=C2OC(=O)C)C(=O)O)=O)=O
| 0.549838 | 5.398382 | 2.598382 | 3.598382 | 3.098382 |
S(C=1N(C2CCCCC2)C3=NC=CC=C3N1)CC(=O)NCC(OCC)=O
| 0.590597 | 3.805975 | 3.605975 | 4.505975 | 3.505975 |
O(C1=CC(C2=CC(OCC)=C(N)C=C2)=CC=C1N)CC
| 0.819091 | 6.390911 | 5.490911 | 5.390911 | 5.690911 |
O1N=C(C(=C1C)C(=O)NC=2C=CN=CC2)C=3C=CC=CC3
| 0.79836 | 7.1836 | 6.7836 | 6.5836 | 5.4836 |
S(=O)(=O)(N1CCN(C=2C(OCC)=CC=CC2)CC1)C=3C4=NSN=C4C=CC3
| 0.650679 | 5.706794 | 3.906794 | 3.906794 | 5.106794 |
O(C1=CC=C(C2NC=3N(N=C(N3)N)C(C2)C=4C(=CC=CC4)C)C=C1)CC
| 0.75056 | 7.005604 | 6.005604 | 6.305604 | 6.105604 |
S1N=C(SC)N=C1SCC(=O)C2=CC(OC)=C(OC)C=C2
| 0.565167 | 2.951666 | 2.751666 | 2.551666 | 2.251666 |
ClC1=CC=C(OCC=2SC(NC(=O)C=3SC=CC3)=NN2)C=C1
| 0.751706 | 5.917062 | 4.917062 | 5.817062 | 5.717062 |
O=C(NN1C=NN=C1)C=2C=CN=CC2
| 0.724395 | 4.043954 | 3.443954 | 3.743954 | 3.543954 |
FC(F)(F)C1=CC(N2CCN(CC2)CC(O)C=3C=4C(NC3)=CC=CC4)=CC=C1
| 0.707765 | 7.677649 | 6.277649 | 6.477649 | 6.477649 |
O(C1=CC(NC(=O)C=2N=CNC2C(=O)NC)=CC=C1)C
| 0.77548 | 5.6548 | 5.3548 | 5.0548 | 5.5548 |
S1C=2N=C(N=C(SCC#N)C2C(=C1C)C)C
| 0.605372 | 2.853717 | 2.253717 | 2.453717 | 1.553717 |
O=C1N(C(=O)N(C=2N=C(N(C21)CCCC)CN(CC3=CC=CC=C3)C)C)C
| 0.637704 | 4.577038 | 4.277038 | 2.777038 | 3.777038 |
NC1=CC=2CC=3C(C2C=C1)=CC=CC3
| 0.530109 | 4.101092 | 2.901092 | 3.201092 | 3.501092 |
O=C1N(C(=O)N(C(=O)C1CC2=CC=C(OCCCC)C=C2)C)C
| 0.594747 | 4.647472 | 3.847472 | 3.447472 | 3.747472 |
O=C(N1CCN(CC1)CC(=O)NC=2C=3C(NC2C(OC)=O)=CC=C(C3)C)C4=CC=CC=C4
| 0.602346 | 5.923456 | 3.423456 | 5.323456 | 5.723456 |
S(=O)(=O)(N1CCN(CC1)C=2C(OCC)=CC=CC2)C=3C=4C=5C(NC(=O)C5C=CC4)=CC3
| 0.662577 | 7.225768 | 3.525768 | 4.825768 | 6.325768 |
S1C(C=C2N=C(SCC(=O)NC=3SC=CN3)N(C(=O)C12)C)C
| 0.8989 | 6.788995 | 6.088995 | 6.788995 | 6.388995 |
S(C1=CC(NC(=O)NC=2C=CC=CC2)=CC=C1)C
| 0.815295 | 6.252948 | 5.652948 | 5.952948 | 5.252948 |
S(=O)(=O)(N)C1=CC=C(C=C1)CCNC(=O)C2=NN(C(=O)C3=C2C=CC=C3)CCC
| 0.605092 | 6.050918 | 4.550918 | 6.050918 | 4.250918 |
S1C(C(N(C1=S)C)=N)C(=O)NC2=C(C=CC=C2)C(OC)=O
| 0.650939 | 4.009392 | 4.109392 | 4.309392 | 4.209392 |
S1C=2N=C(O)N3N=C(N=C3C2C4=C1CCCC4)C=5C=CC=CC5
| 0.581525 | 5.615252 | 4.115252 | 4.315252 | 4.315252 |
S1C(NC(=O)C2=NOC(=C2)C)=C(C(C=3C=C(OC)C(OC)=CC3)=C1)C#N
| 0.733452 | 6.334519 | 3.534519 | 5.834519 | 5.134519 |
S(=O)(=O)(NC=1C=CC(NC(=O)C)=CC1)C2=CC=C(SC)C=C2
| 0.822501 | 6.225005 | 5.725005 | 6.425005 | 5.825005 |
FC(F)(F)C1N2N=C(C=C2NC(C1)C3=CC(OC)=C(OC)C=C3)C(=O)NCCCN4C=CN=C4
| 0.480914 | 4.709137 | 1.609137 | 2.209137 | 2.109137 |
S(=O)(=O)(NC(=O)NC(N(CC)CC)=NO)C1=CC=C(C=C1)C
| 0.331254 | 1.512536 | -0.487464 | 1.112536 | 0.712536 |
S(C=1OC(=NN1)C2=CC(OC)=C(OC)C(OC)=C2)CC(=O)C=3C(=C(NC3C)C)C(OCC)=O
| 0.262335 | 1.323347 | -2.076653 | 1.123347 | -0.276653 |
BrC=1C=C(C(=O)NC2=CC=C(N3CCN(S(=O)(=O)C)CC3)C=C2)C(OC)=CC1
| 0.73052 | 6.805199 | 3.405199 | 5.405199 | 6.605199 |
O(C1=CC=C(CC2=NC(O)=CC(=N2)C)C=C1)C(C)C
| 0.915791 | 6.957912 | 6.957912 | 6.857912 | 6.857912 |
P(OCC(C)C)(=O)(C(O)C=1C(F)=CC=CC1)C2=CC=C(N(C)C)C=C2
| 0.748858 | 5.788582 | 5.488582 | 4.888582 | 4.088582 |
FC1=CC=C(CNC=2N(N=C(N2)C=3C=CC=CC3)C(=O)COC)C=C1
| 0.746997 | 6.669975 | 4.769975 | 6.469975 | 5.669975 |
S1C(C(=O)N2CCN(CC2)C)C(N(C=3C=C(C=CC3)C)C1=S)=N
| 0.828178 | 6.081782 | 5.381782 | 5.981782 | 5.081782 |
N=1C2=C(C=C(C1)C3=CSC(=C3)C(=O)NCCC(C)C)N=C(N2)C=4C=CC(=CC4)OC
| 0.433897 | 4.438971 | 2.538971 | 3.138971 | 3.038971 |
O1C2=C(N=C(N=C2N3CCOCC3)C)C4=C1C=CC=C4
| 0.679133 | 5.191332 | 4.791332 | 4.991332 | 4.391332 |
ClC=1C=C2C=3N=CN=C(O)C3OC2=CC1
| 0.632909 | 4.329088 | 3.629088 | 3.429088 | 3.329088 |
O(C1=C(OC)C=C(C(NC(=O)C(CC)CC)=C1)C(O)=O)C
| 0.807615 | 6.076152 | 4.976152 | 5.076152 | 5.076152 |
S(=O)(=O)(N1CCCC1)C=2C3=NSN=C3C=CC2
| 0.82804 | 5.180395 | 5.680395 | 5.680395 | 5.480395 |
S(C=1N(CC2OCCC2)C(=O)C3=C(N1)C=CC=C3)CC(=O)N4CCN(CC4)C=5C(OC)=CC=CC5
| 0.369141 | 3.991409 | 0.291409 | 3.091409 | 3.291409 |
S(O)(O)(=CC=1OC(=CC1)C(=O)NCCCN2C(CCCC2)CC)=CC=3C(F)=CC=CC3
| 0.405661 | 4.156607 | 0.656607 | 4.156607 | 2.256607 |
O=C1C=2N(C3=C1C=CC=C3)C(=C(C2)C(OCC)=O)C
| 0.660942 | 5.209422 | 4.909422 | 4.609422 | 3.809422 |
S(C=1N(C(=NN1)C2=CC(=CC=C2)C)CC=C)CC(=O)NC=3C=CC(N(C)C)=CC3
| 0.447047 | 3.670473 | 1.470473 | 3.770473 | 2.470473 |
S1C(C(=O)NCC(OCC(=O)C2C(N(C(=O)N(C2=O)C)C)=N)=O)=CC=C1C
| 0.51528 | 3.852802 | 2.552802 | 3.752802 | 3.052802 |
O1C(C(=O)N2CCN(C(C=3N(N=NN3)CC4=CC=CC=C4)CC)CC2)=CC=C1
| 0.652348 | 5.323478 | 4.623478 | 5.323478 | 4.523478 |
S(CC(=O)NC=1C=C(OC)C=C(OC)C1)C=2N(N=NN2)CC
| 0.77087 | 5.808698 | 4.908698 | 4.908698 | 5.408698 |
ClC1=C(C(=O)N2CCN(C3=CC=C(OC)C=C3)CC2)C=CC(=C1)C
| 0.852185 | 6.421851 | 7.121851 | 5.321851 | 7.521851 |
C1C2CC3(CC1CC(C3)C2)N4N=C(N=C4)Cl
| 0.752139 | 4.921393 | 5.221393 | 5.221393 | 4.121393 |
ClC1=CC(N2CCN(CC2)CC(=O)NC3=CC=C(C=C3)C(OC)=O)=CC=C1
| 0.799171 | 7.191714 | 4.491714 | 6.791714 | 6.291714 |
S(=O)(=O)(C1=C(NC(=O)C)C=C(C(=O)N2CCC3(OCCO3)CC2)C=C1)C4=CC=C(C=C4)C
| 0.756009 | 7.660091 | 4.760091 | 6.960091 | 6.460091 |
S=C1N(CC2OCCC2)C(=O)C=3C(N1)=CC(C(=O)N4CCN(CC4)C5=CC=CC=C5)=CC3
| 0.618453 | 6.284528 | 3.684528 | 5.384528 | 5.384528 |
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