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
⌀ |
|---|---|---|---|---|---|
BrC1=CC=C(OCC(=O)NC2=C(N3CCN(CC3)C(=O)C)C=CC=C2)C=C1
| 0.78903 | 7.390295 | 4.690295 | 6.090295 | 5.790295 |
S1C(=NC(CSC=2NC(=NN2)C=3SC=CC3)=C1)C=4C=CC=CC4
| 0.514148 | 4.041477 | 2.841477 | 3.641477 | 3.841477 |
O(C=1C=C2C(=CC1OC)C=C(N=C2CC=3C=4C(C=CC3)=CC=CC4)C)C
| 0.503435 | 4.934355 | 4.334355 | 4.134355 | 3.734355 |
S1C=2C(N=C1CCCC(=O)NC=3SC(=CN3)C)=CC=CC2
| 0.772927 | 6.429272 | 5.729272 | 6.229272 | 6.129272 |
O=C1N(CC(C)C)C(=O)C=2C1=CC(=CC2)C(=O)NC=3C=CN=CC3
| 0.877159 | 8.271591 | 6.771591 | 7.671591 | 7.271591 |
C12=C(N(CC3=CC=CC=C3)C(=N1)NC4CCCCC4)C(=O)N(C(N2C)=O)C
| 0.767379 | 6.67379 | 6.27379 | 4.27379 | 5.47379 |
S1C=2N(C(=N)/C(=C/C3=CC(OCC)=C(OCCCOC=4C(=CC=CC4)C)C=C3)/C(=O)N2)C=C1
| 0.415321 | 4.053209 | 0.653209 | 3.253209 | 3.053209 |
S(C=1N(CC=2OC=CC2)C(=NN1)C=3SC=CC3)CC=4C(=CC=CC4)C
| 0.4367 | 3.067002 | 2.767002 | 2.867002 | 2.167002 |
ClC(COC(=O)C1C(C(=O)NC2CCCCC2)CC=CC1)=C(Cl)Cl
| 0.553551 | 4.235509 | 3.635509 | 2.935509 | 2.535509 |
S(=O)(=O)(NC1=C2C(=C3OC4=C(C3=C1)C(=O)CC(C4)(C)C)C=CC=C2)C5=CC=C(OC)C=C5
| 0.441418 | 5.014176 | 1.614176 | 3.614176 | 4.614176 |
O1C=2C=C(CN3CCN(CC3)C4=NC=5C(N=C4C(C(OCC=C)=O)C#N)=CC=CC5)C=CC2OC1
| 0.380103 | 2.901029 | 0.101029 | 1.801029 | 1.401029 |
S(=O)(=O)(NCC=1OC=CC1)C=2C=3C(C(OC)=CC2)=CC=CC3
| 0.785381 | 7.653812 | 6.053812 | 6.053812 | 6.053812 |
S(C1=NC(=NC2=C1OC3=C2C=CC=C3)C)CC(=O)NCCC4=CC=CC=C4
| 0.404053 | 4.140534 | 3.240534 | 4.140534 | 3.040534 |
O(C(=O)C=1C(C(C(=NC1C)C)C(OC)=O)C2=CC(N(=O)=O)=CC=C2)CC
| 0.453734 | 1.93734 | 1.13734 | 2.63734 | 0.83734 |
S1C2C(N=C(SCC(=O)NC=3SC(SCC)=NN3)N(C2=O)C=4C(OC)=CC=CC4)=CC1
| 0.460365 | 2.703652 | 0.303652 | 2.503652 | 2.003652 |
O=C1N(C=C(C2=C1N(C=3C2=CC=CC3)C)C(=O)N4CCN(CC4)C5=NC=CC=C5)CC(C)C
| 0.484315 | 5.443153 | 1.143153 | 2.343153 | 4.443153 |
FC1=CC=C(CN2N=NN=C2CN(CC3=CC=4C(N=C3O)=CC=5OCOC5C4)CCCO)C=C1
| 0.382707 | 4.327066 | 1.527066 | 3.627066 | 3.027066 |
ClC1=CC=C(C(N2CCN(CC2)CC3=CC=NC=C3)C=4N(N=NN4)C5CCCC5)C=C1
| 0.584933 | 4.849326 | 3.349326 | 3.849326 | 5.049326 |
S(CC(=O)C1=C(N(C(=C1)C)CCC2=CC=C(F)C=C2)C)C=3SC(=NN3)N
| 0.489247 | 4.292467 | 2.792467 | 3.792467 | 3.192467 |
O=C1N(N=C(C=2C=CC(=CC2)C)C=C1)CC(=O)NCCN(C)C
| 0.85999 | 7.299902 | 7.499902 | 6.399902 | 5.899902 |
O=C1N(C(=O)C2=C3C1=CC=C(NCCCC)C3=CC=C2)CCNCCO
| 0.474663 | 2.74663 | 1.94663 | 1.84663 | 2.44663 |
O=C1N(CC2=CC=C(C=C2)C)C=CCC1=NC(=O)NC3CCCCC3
| 0.912006 | 9.42006 | 6.22006 | 7.82006 | 7.42006 |
S(=O)(=O)(NC1=NC=2C(N=C1[N+]3=CN(C=C3)CCCCC)=CC=CC2)C4=CC=C(C=C4)C
| 0.334294 | 2.742935 | 0.342935 | 1.042935 | 2.142935 |
O(C=1N=C(N)C=2C(=C(C(N3CCCCC3)=NC2N)C#N)C1)C
| 0.8661 | 7.960996 | 5.660996 | 5.760996 | 6.660996 |
ClCC(=O)N(C1=C(C=CC=C1C)CC)COCC
| 0.586581 | 2.065814 | 2.765814 | 2.365814 | 1.365814 |
S(C=1N(C(=NN1)C(C)C)C)CC(=O)NC=2SC=C(N2)CC(OCC)=O
| 0.551069 | 3.510694 | 2.210694 | 3.710694 | 3.410694 |
FC(F)(F)C1=CC(N2CCN(CC2)C(=O)CC3=CC=C(C=C3)C)=CC=C1
| 0.826693 | 9.16693 | 6.76693 | 7.66693 | 7.36693 |
P(OC=1C(OC)=CC=CC1)(=O)(NC2=C(C=C(C=C2)C)C)C
| 0.818411 | 6.284114 | 6.284114 | 6.084114 | 6.684114 |
ClC=1C=C(C(OC(F)F)=CC1)CSC=2N=C(C=C(O)N2)CCC
| 0.573482 | 4.034825 | 3.834825 | 3.534825 | 3.534825 |
S(NC1=NC=CS1)(C2=CC=C(C=C2)N)(=O)=O
| 0.814335 | 5.943349 | 5.143349 | 5.243349 | 4.643349 |
ClC1=CC=C(C2=NN(CCC(=O)NCCN3CCOCC3)C(=O)C4=C2C=CC=C4)C=C1
| 0.610673 | 7.406732 | 3.706732 | 5.506732 | 4.706732 |
S(=O)(=O)(N(CC(=O)N1CCOCC1)CCC2=CC=CC=C2)C3=CC=C(OC)C=C3
| 0.653338 | 4.73338 | 4.03338 | 4.43338 | 3.73338 |
C1(C(=O)O)=CC=C2C(N(C(C(=O)O)CC=3C=CC(=CC3)O)C(C2=C1)=O)=O
| 0.690265 | 6.002655 | 6.002655 | 6.102655 | 4.702655 |
S=1(O)(O)=CC(N(CC)C(=O)CSC=2N(N)C(=NN2)CC=3C=4C(C=CC3)=CC=CC4)CC1
| 0.282455 | 2.724552 | -0.275448 | 2.424552 | 0.724552 |
S(C=1N(OC)C(=O)C2=C(N1)C=CC=C2)CC=3C(=CC(=CC3)C)C
| 0.544584 | 4.945837 | 4.645837 | 4.345837 | 4.045837 |
O=C1N(CCC2=C1NC=3C2=CC=CC3C)CCCC
| 0.898531 | 7.485311 | 7.785311 | 7.185311 | 6.885311 |
S(=O)(=O)(C1=CC=C(C=C1)C)C=2N=C(OC2SC)C=3C=CC=CC3
| 0.663139 | 5.13139 | 5.83139 | 5.33139 | 3.93139 |
S1C=2N(N=C(C=3C=CC(OCC)=CC3)C1)C(=NN2)C=4OC=CC4
| 0.735828 | 6.258284 | 5.058284 | 5.758284 | 4.958284 |
S1C2C(=O)N(C(SCC(=O)NC3CCCCC3)=NC2=CC1)C=4C(OC)=CC=CC4
| 0.771646 | 6.416463 | 5.516463 | 5.716463 | 5.016463 |
S1C2=C(N=C1N3CCCCC3)C=C4OCOC4=C2
| 0.790953 | 5.709528 | 5.909528 | 5.909528 | 4.709528 |
S1C(C(=O)NC=2C(NC=3N(N=C(C3)C4=CC=CC=C4)CCC#N)=CC=CC2)=CC=C1
| 0.417764 | 3.477642 | 0.177642 | 2.777642 | 2.877642 |
S(C=1N(C(=NN1)C2=CN=CC=C2)C=3C(C(C)C)=CC=CC3)CC(=O)N4CCN(C5=CC=CC=C5)CC4
| 0.338018 | 2.580183 | 0.880183 | 1.980183 | 2.580183 |
BrC1=CC=C(C=2N(C(=NC2)NCC3=CN=CC=C3)C)C=C1
| 0.782335 | 6.823354 | 5.123354 | 5.823354 | 6.023354 |
O1C(C(=O)NC2=C(C(=O)NC(C(=O)NC3CCCCC3)CC)C=CC=C2)=CC=C1
| 0.665683 | 7.056834 | 4.656834 | 6.256834 | 5.056834 |
S(=O)(=O)(N(CC)CC)C=1C=CC(=CC1)C(OCC(=O)C=2C(=C(NC2C)C)C(OCC)=O)=O
| 0.423559 | 2.935592 | 0.835592 | 2.735592 | 1.935592 |
S(C=1N(C(=NN1)CC2=CC=C(OC)C=C2)CC)CC(=O)NC3=CC(=CC=C3)C(OC)=O
| 0.402334 | 3.52334 | 0.02334 | 2.92334 | 1.92334 |
S(C=1N(CCC2=CC=CC=C2)C(=NN1)CN3N=NC=4C3=CC=CC4)CC(=O)O
| 0.458454 | 3.584537 | 3.984537 | 3.284537 | 3.184537 |
S(C1=NC(=NC2=C1C=CC=C2)C(C)C)CC(=O)N3CCCC3
| 0.640063 | 5.500631 | 5.000631 | 4.600631 | 4.300631 |
O(C1=C(OC)C=C(C=C1OC)C(OCC(=O)NC2=NOC(=C2)C)=O)C
| 0.753048 | 6.230477 | 4.530477 | 5.630477 | 5.730477 |
S1C2=C(N(C=3C1=CC=CC3)C(=O)CCN4CCN(CC4)C)C=C(NC(OCC)=O)C=C2
| 0.757631 | 5.976312 | 4.776312 | 4.976312 | 5.476312 |
ClC1=C(CN2N=C(N=N2)C3=CC=4OCOC4C=C3)C(F)=CC=C1
| 0.737689 | 6.576893 | 6.476893 | 6.576893 | 5.876893 |
FC(F)(F)C=1N2N=C(C=C2N=C(C1)C=3OC=CC3)C(=O)N4CC=5C(CC4)=CC=CC5
| 0.49497 | 5.849697 | 2.049697 | 4.549697 | 4.549697 |
P1(OCC(CO1)(C)C)(=O)C(NC=2C=CC(=CC2)C)C3=CC=C(OCC)C=C3
| 0.635711 | 5.357109 | 4.457109 | 4.157109 | 3.757109 |
O1C(=C(C(=C1/N=C/N2CCCC2)C#N)C3=CC=CC=C3)C4=CC=CC=C4
| 0.481455 | 3.914548 | 3.414548 | 3.414548 | 3.214548 |
BrC=1OC(C(OCC(=O)NC=2C=CC(S(=O)(=O)N(CC)CC)=CC2)=O)=CC1
| 0.609016 | 4.490161 | 3.190161 | 5.090161 | 3.690161 |
O1C(C(NC(=O)C(C)C)C=2C(O)=C3N=CC=CC3=CC2)=CC=C1
| 0.774217 | 5.942174 | 6.042174 | 5.442174 | 5.142174 |
S1C(CN2C=C(C=C2O)C(O)O)=CC=C1
| 0.689458 | 2.994583 | 3.494583 | 3.294583 | 2.894583 |
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)C(C)C)CC(=O)C=3C(OC)=CC=C(OC)C3
| 0.416058 | 2.360581 | 0.760581 | 2.260581 | 1.860581 |
O1C=2C(N=C1NC3=CC=C(C=4C=5C(=C(O)NC5)C=CC4)C=C3)=CC=CC2
| 0.409204 | 6.392043 | 1.492043 | 4.192043 | 3.992043 |
OC=1N(C(O)=C2C1C3CC2C=C3)CNC(OCC)=O
| 0.726052 | 5.060523 | 4.260523 | 4.660523 | 4.360523 |
S1C(C(=O)N/N=C/C=2C=CC(OCC3=CC=CC=C3)=CC2)=CC=C1
| 0.544319 | 4.84319 | 2.24319 | 4.14319 | 4.34319 |
O1C(N2CCN(C3=CC=C(OC)C=C3)CC2)=C(N=C1CC=4C=5C(C=CC4)=CC=CC5)C#N
| 0.465581 | 5.855809 | 2.255809 | 4.855809 | 3.555809 |
S(C=1N(C2=CC=C(OC)C=C2)C(=NN1)C=3SC=CC3)CC(=O)NC=4C=CC(=CC4)C(=O)O
| 0.369979 | 3.799786 | 0.899786 | 2.199786 | 1.999786 |
S(C1=NC=NC2=C1OC=3C2=CC=CC3)CC=4OC(=CC4)C(OC)=O
| 0.314912 | 2.349122 | 1.649122 | 1.849122 | 1.749122 |
O(C1=NC(=NC(=N1)NCC)NCC)CCOC(=O)C=2C=CC=CC2
| 0.531462 | 3.914621 | 3.614621 | 3.614621 | 2.914621 |
S(C=1N(CC)C(=NN1)C=2C=CC=CC2)CC=3C=C(C=CC3)C
| 0.647026 | 5.07026 | 5.27026 | 4.77026 | 5.07026 |
S1C(C(N(C2=CC=C(C=C2)C)C1=S)=N)C(=O)N
| 0.797943 | 4.779432 | 5.679432 | 4.779432 | 4.079432 |
S=C(NC=1C=CC(NC=2C=CC=CC2)=CC1)NC(C)(C)C
| 0.728557 | 5.585569 | 4.985569 | 4.885569 | 4.585569 |
S(C=1N2C(=NN1)C=C(N=C2N)C)CC(=O)N3CCN(C4=CC=CC=C4)CC3
| 0.681847 | 7.118465 | 4.318465 | 5.818465 | 4.618465 |
S(C1=NC(SCC(=O)C=2C=CC=CC2)=CC(=N1)C)CC(=O)C=3C=CC=CC3
| 0.238105 | 2.081053 | -0.018947 | 1.181053 | 0.581053 |
FC(F)(F)C(O)(C=1C=2C(NC1C)=CC=CC2)C(OC)=O
| 0.833696 | 7.036962 | 5.836962 | 5.836962 | 6.236962 |
S(C=1N(N)C(=NN1)C=2SC=CC2)CC(=O)NC3C=4C(CCC3)=CC=CC4
| 0.520817 | 4.908171 | 3.108171 | 4.008171 | 3.808171 |
C1(=CC=C(C=C1)OC)C(=O)NC(NC2=NC=CC(=C2)C)=O
| 0.906829 | 8.668289 | 7.868289 | 7.668289 | 6.668289 |
O(C=1C(N(C(=O)COC2=CC=CC=C2)CN3C(=O)CCC3)=CC=CC1)C
| 0.767039 | 5.770388 | 6.270388 | 5.870388 | 4.770388 |
C=1(C=CC=2N=C(C=C(C2C1)C)N3CCOCC3)NC(C4CCC(CC4)C)=O
| 0.885591 | 9.255915 | 6.155915 | 8.455915 | 7.855915 |
OC1=NC(=C(C(=C1C#N)C)CCC(OCCCC)=O)C
| 0.637362 | 4.073621 | 3.373621 | 3.273621 | 3.073621 |
C=1C=C(C=CC1Cl)CSC=2N=C3C(=C(N2)O)CCC3
| 0.693189 | 5.231891 | 5.331891 | 5.231891 | 5.431891 |
O(C(C)C)C(=O)C1=CC=C(NC2=NC(=CC(O)=N2)C)C=C1
| 0.841121 | 7.211209 | 6.811209 | 6.611209 | 6.211209 |
FC1=CC=C(C=2N=C3N(C2C4=NC(=NC=C4)NCC5CC5)C=CN=C3)C=C1
| 0.586033 | 5.260332 | 4.560332 | 3.360332 | 3.860332 |
O=C(C1=C(N(C)C)C=CC=C1)C=2C(N(C)C)=CC=CC2
| 0.79627 | 5.962697 | 5.862697 | 5.362697 | 4.162697 |
BrC=1OC(C2NC3=C4C(N2)=CC=CC4=CC=C3)=CC1
| 0.681411 | 7.014112 | 6.014112 | 5.814112 | 4.914112 |
S(C1=CC=C(C=C1)C)CCNC(=S)NC2=CC(=C(C=C2)C)C
| 0.471684 | 3.61684 | 1.81684 | 1.71684 | 2.31684 |
ClC=1C=CC(NC(=O)NCCCN2C=CN=C2)=CC1
| 0.826408 | 6.364076 | 5.764076 | 5.464076 | 5.764076 |
ClC=1C=C2C(NC(=O)C)=C(OC2=CC1)C(OC)=O
| 0.849707 | 6.497074 | 5.697074 | 5.797074 | 5.697074 |
S(=O)(=O)(N1C(=NC(=C1)C)C=2C=CC=CC2)C3=C(OC)C=CC(F)=C3
| 0.72752 | 5.175201 | 6.175201 | 5.175201 | 3.975201 |
OC1=NC(=NC2=C1C=CC=C2)CCC(=O)N3CCC(CC3)C(=O)N
| 0.869649 | 8.596492 | 7.696492 | 7.796492 | 7.496492 |
C=1(NCCN1)CC2=C3C(C=CC=C3)=CC=C2
| 0.808265 | 6.882645 | 5.482645 | 5.682645 | 5.982645 |
O=C1N(C(=NC2=C1C=CC=C2)CCCC)C=3C=CC(O)=CC3
| 0.801697 | 7.816974 | 6.716974 | 6.016974 | 5.316974 |
S1C(=C(C(=C1N)C#N)C)C(=O)N(CC)CC
| 0.873583 | 5.235832 | 4.835832 | 4.535832 | 3.835832 |
FC1=CC=C(N2CCN(C=3C=C(O)N(C3O)CC4=CC=C(N5CCCC5=O)C=C4)CC2)C=C1
| 0.622286 | 6.322855 | 3.522855 | 4.622855 | 5.822855 |
O1C(=NC(=C1NCCC=2C=C(OC)C(OC)=CC2)C#N)CC=3C=4C(C=CC3)=CC=CC4
| 0.439637 | 4.79637 | 1.59637 | 4.19637 | 3.49637 |
S1C=2N(C(=O)C3CCC=C3N2)C4=C1C(=O)N(C4=O)C=5C(=CC=CC5)C
| 0.728274 | 7.082741 | 6.382741 | 5.282741 | 5.882741 |
C(C(C=1C=CC=CC1)CO)(N(CC2=CC=NC=C2)CC)=O
| 0.884526 | 6.445261 | 5.845261 | 6.445261 | 5.145261 |
O(C1=C2C(=CC=C1OC)C=NN=C2O)C
| 0.803042 | 5.030416 | 4.530416 | 4.530416 | 4.830416 |
S1C=2N=C(SCC(=O)N=C3C(N(N(C3=O)C4=CC=CC=C4)C)C)N(C(=O)C2C(=C1C)C5=CC=CC=C5)CC=C
| 0.181348 | 1.713482 | -1.786518 | 1.713482 | 0.813482 |
C=1C=2C(OC)=C3C(OC(C=C3)=O)=CC2OC1
| 0.586359 | 4.46359 | 2.96359 | 3.26359 | 3.26359 |
N1(C(CC(C)C)C=2N(N=NN2)C(C)C)CCN(CC1)C3=CC=CC=C3
| 0.806944 | 6.469445 | 6.469445 | 5.369445 | 6.269445 |
ClC=1C(NC(=O)CN2CCN(S(=O)(=O)C3=CC=C(OC)C=C3)CC2)=CC(=CC1)C(F)(F)F
| 0.670466 | 6.904665 | 3.604665 | 5.604665 | 4.704665 |
FC(F)C=1N2N=CC(=C2N=C(C1)C=3C=CC(OC)=CC3)C(=O)NCCCN4C(=O)CCC4
| 0.540788 | 5.907884 | 1.507884 | 5.307884 | 5.007884 |
S(C=1N(C(=NN1)C=2C=CC(OC)=CC2)CC)CC3=NC=4C(N3)=CC=CC4
| 0.520123 | 4.30123 | 3.40123 | 3.70123 | 4.20123 |
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