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
⌀ |
|---|---|---|---|---|---|
FC1=C(C(F)=C(F)C(F)=C1F)C(=O)NC=2C(NC(=O)C3=C(F)C(F)=C(F)C(F)=C3F)=CC=CC2
| 0.281608 | 3.51608 | 0.71608 | 3.01608 | 2.11608 |
S1C2=C(C(C=3C=CC(NC(=O)NC4=CC(C(F)(F)F)=CC=C4F)=CC3)=C1)C(=NC=C2C5=CC=NC=C5)N
| 0.213951 | 4.239507 | -0.160493 | 2.939507 | 2.039507 |
ClC1=CC=C(CN2C(=CC=3SC=CC23)C(=O)N4CCC(CC4)C(=O)NCC=5OC=CC5)C=C1
| 0.413019 | 3.730186 | 1.330186 | 3.230186 | 2.230186 |
O1CCN(CC1)C=2C(=CNC2C(OCC)=O)C=3C=CC=CC3
| 0.88213 | 6.121296 | 6.921296 | 6.921296 | 6.421296 |
O1C(=NN=C1C2=CC=3N=C(N(C3C=C2)CC)C)C=4C(=NOC4C)C=5C=CC=CC5
| 0.430673 | 5.206733 | 1.506733 | 4.306733 | 3.506733 |
S(CC(=O)NC=1N(N=C(C(C)(C)C)C1)C2=CC=CC=C2)C=3N(C=4C(OC)=CC=CC4)C=NN3
| 0.407369 | 4.073694 | 0.173694 | 3.373694 | 2.673694 |
ClC1=CC(NC(=O)CCC)=C(N2CCN(CC2)C(=O)CC)C=C1
| 0.897664 | 6.37664 | 7.67664 | 5.97664 | 5.97664 |
BrC=1C(C=C(C=2NC3=C(N2)C=CC(=C3)C)C#N)=CC(OC)=C(O)C1
| 0.655642 | 5.256418 | 4.556418 | 4.756418 | 4.256418 |
S(=O)(=O)(N(CCC)CCC)C=1C=C(C=CC1)C(=O)NC2=CC=3OCOC3C=C2
| 0.728106 | 6.58106 | 4.88106 | 5.78106 | 5.48106 |
O1C(=C(C(=CC1=O)C)C(=O)NCCC)C
| 0.818052 | 5.680524 | 4.780524 | 5.080524 | 4.680524 |
O1C2=C(C(=O)C(C3=CC=C(OC)C=C3)=C1)C=CC(OC(=O)N(CC)CC)=C2
| 0.672069 | 6.720686 | 3.020686 | 5.520686 | 4.320686 |
S1C(NC(=O)C2=NN3C(=CC=NC3=N2)C)=NC(=C1)C
| 0.764121 | 5.941213 | 6.141213 | 5.441213 | 5.941213 |
S1C(NC(=O)CCC(=O)N(CC2=CC=3OCOC3C=C2)CC(=O)NCCOC)=NC=C1
| 0.498614 | 3.186139 | 2.586139 | 3.286139 | 2.886139 |
S1N=C(N2CCCCC2)C(OCC(=O)NC=3C=CC(OCC)=CC3)=N1
| 0.81601 | 6.960101 | 6.060101 | 6.360101 | 6.260101 |
O=C1NC2=C(C1=CC=3NC=NC3)C=C(OC)C=C2
| 0.789098 | 6.790979 | 5.490979 | 5.790979 | 5.590979 |
O=C(NC1=CC=C(NC(=O)CCC)N=C1)CCC2=CC=CC=C2
| 0.823056 | 7.430556 | 6.130556 | 6.730556 | 6.730556 |
O1C(C(=O)N(CC2=NC3=C(C(O)=N2)C=CC=C3)CCC=4C=C(OC)C(OC)=CC4)=CC=C1
| 0.450896 | 4.008961 | 2.208961 | 3.208961 | 3.808961 |
S1C2=C(C=3C1=CC=CC3)C(=O)N(N=C2C)C(C(=O)N4CCN(CC4)C(OCC)=O)CC
| 0.619646 | 6.89646 | 1.99646 | 5.09646 | 4.49646 |
ClC1=CC2=C(OCOC2)C(CSC=3N(N)C(=NN3)C4=CC(S(=O)(=O)N(C)C)=CC=C4)=C1
| 0.422106 | 4.721057 | 0.721057 | 3.521057 | 2.921057 |
S1C2=C(N(C(=O)C1)C)C=C(NC(=O)NC3=NC=CC=C3)C=C2
| 0.893646 | 7.736458 | 5.436458 | 7.436458 | 6.536458 |
S(C=1N2C=3C(C(=CC2=NN1)C)=CC=CC3)CC=4N=C5N(C4)C=CC=C5
| 0.461349 | 5.313495 | 3.113495 | 4.013495 | 4.013495 |
P1(OC2=CC=3C(C=C2)=CC=CC3)(=O)N=C(CC(=O)N1)C
| 0.861931 | 8.619308 | 7.919308 | 7.319308 | 6.719308 |
O(C(=O)C1CCCN(C1)C(=O)C2=CC=C(NC(=O)CCCC)C=C2)CC
| 0.757616 | 6.276155 | 3.976155 | 5.776155 | 4.376155 |
O1C2=C(C3=C(C1=O)C=CC=C3)C=C(N)C=C2
| 0.352905 | 3.229051 | 1.529051 | 1.529051 | 1.429051 |
O(C(=O)C1C(NC(=O)N=C1C2=CC=CC=C2)C=3C=C(OC)C(OCC#N)=CC3)CC
| 0.706655 | 5.46655 | 4.86655 | 3.46655 | 4.46655 |
S(C=1N(C(=N)CC(=O)N1)CCC2=CC=CC=C2)C(C(=O)NC3=C(C=CC=C3)C#N)CC
| 0.689859 | 6.298592 | 4.598592 | 4.998592 | 6.798592 |
O1C(C(N(CC=2OC=CC2)C(=O)NC=3C=C(C(=CC3)C)C)C)=CC=C1
| 0.687878 | 6.378783 | 5.878783 | 4.678783 | 3.978783 |
FC=1C=CC(NC2CCN(C=3C=C(O)N(C3O)CC)CC2)=CC1
| 0.810108 | 7.30108 | 6.20108 | 5.90108 | 6.10108 |
O=C1N(C(=O)C=2C1=CC=CC2)CCCC(OCC(=O)C3=C(N(C(=C3)C)C)C)=O
| 0.417097 | 3.470971 | 2.970971 | 3.370971 | 2.470971 |
O1C(C(=O)NC=2C=C(C(=O)NC=3C(O)=CC=C(C3)C)C=CC2)=CC=C1
| 0.632019 | 6.120185 | 3.720185 | 5.920185 | 5.820185 |
O=C1C2(CN3C4(N(C2)CC1(C3)C(C)C)C5=C(NC4=O)C=CC=C5)C(C)C
| 0.88635 | null | null | null | null |
O(C(=O)C1C(CC(=O)CC1=O)C)C(C)(C)C
| 0.502034 | 1.620341 | 1.820341 | 2.020341 | 1.220341 |
ClC1=C(N2CCCC2)C(NC(=O)C=3OC=4C(C3)=CC=CC4)=CC=C1
| 0.734219 | 6.942194 | 5.842194 | 5.742194 | 5.242194 |
O1C=2C(C=3N(N=NC3C1=O)C=4C(=CC=CC4)C)=CC=CC2
| 0.501863 | 4.418633 | 3.418633 | 3.818633 | 2.518633 |
O(C(=O)C1=C2N(N=C1)C(N)=C(N=N2)C#N)CC
| 0.70885 | 4.288499 | 3.588499 | 3.288499 | 3.388499 |
S(=O)(=O)(N)C1=CC(NC=2N=C(NC3=CC=C(OCC(=O)N)C=C3)C(=CN2)C)=CC=C1
| 0.421808 | 4.418078 | 1.518078 | 4.018078 | 3.618078 |
S1C(CNC(=O)C2=CN(C=3N=C(C=CC3C2=O)C)CC)=CC=C1
| 0.80118 | 6.411802 | 5.711802 | 6.911802 | 5.811802 |
N1(C(C=2N(N=NN2)CC3=CC=CC=C3)C4=CN=CC=C4)CCN(CC1)C5=CC=CC=C5
| 0.486039 | 4.560385 | 0.760385 | 4.060385 | 2.760385 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C=3C=CC(F)=CC3)C(=O)N
| 0.736608 | 7.666077 | 6.466077 | 5.966077 | 5.266077 |
FC1=C(C(=O)NC=2C=C3C(C=4C=CC=CC4)=CNC3=NC2)C=CC=C1F
| 0.560157 | 6.501565 | 3.901565 | 5.801565 | 4.401565 |
S1C=2N=C(N3CCOCC3)C4=C(C2C(N)=C1C=5OC(=CC5)C(=O)NC)CCCC4
| 0.686109 | 6.761087 | 3.361087 | 5.361087 | 5.761087 |
O(C1=CC(C=2C=3C(N(C2C)C4CCC(N5CCCC5)CC4)=NC=NC3N)=CC=C1)CC6=CC=CC=C6
| 0.357803 | 4.978025 | 1.478025 | 1.978025 | 3.078025 |
OC(C(O)COC(=O)C=1C=CC=CC1)COC(=O)C=2C=CC=CC2
| 0.746017 | 5.960167 | 5.560167 | 5.160167 | 5.560167 |
O1C(N2CCC(CC2)CC3=CC=CC=C3)=C(N=C1C4=C(OC)C=CC=C4)C#N
| 0.649652 | 6.096517 | 2.796517 | 5.496517 | 4.896517 |
O(C=1C=C(C(=O)N2N=C(N=C2N)C=3C=CC=CC3)C=CC1OC)C
| 0.790966 | 6.709659 | 5.009659 | 6.609659 | 5.709659 |
O(C=1C(CCC)=CC=CC1)CCNC(=O)C
| 0.747449 | 4.474488 | 4.374488 | 3.874488 | 4.074488 |
ClC1=CC=C(C=2N(C(=CC2)CCC(O)=O)CC=3OC=CC3)C=C1
| 0.725694 | 5.95694 | 5.85694 | 4.85694 | 4.45694 |
N12C(NCCN(C)C)=C(C(=C(C1=NC=3C2=CC=CC3)C#N)C)CC=C
| 0.702805 | 4.828052 | 2.528052 | 4.828052 | 3.828052 |
O1C=2C(C=3N(N=CC3C1)CC(=O)NC=4ON=C(C5=CC(OCC)=C(OCC)C=C5)C4)=CC=CC2
| 0.412133 | 4.521335 | 1.621335 | 3.321335 | 2.521335 |
ClC1=CC=C(NS(=O)(=O)C2=C(C(=C(OCC)C=C2)C)C)N=C1
| 0.9033 | 6.933001 | 7.033001 | 7.133001 | 6.333001 |
OC1CC(N(C(C1)(C)C)CC(O)COC=2C=C(C=CC2)C)(C)C
| 0.875453 | 6.854534 | 7.254534 | 7.154534 | 5.854534 |
S(=O)(=O)(NC=1SC(=NN1)C)C2=C(C=C(C=C2C)C)C
| 0.944792 | 7.347922 | 7.847922 | 7.247922 | 7.547922 |
O=C(NC1=C2C(=NC=C1)C=CC=C2)NC=3N=CC=NC3
| 0.746139 | 6.661395 | 5.261395 | 5.561395 | 5.361395 |
O(C1CCCCC1)C(=O)C(C2=NC=3C(N=C2N4CCN(CC4)CC)=CC=CC3)C#N
| 0.703691 | 5.536914 | 2.936914 | 4.336914 | 4.936914 |
FC=1C(CN2C(=O)C=3N4CCCN(C4=NC3N(C2=O)C)CCC5=CC(OC)=C(OC)C=C5)=CC=CC1
| 0.393626 | 3.636262 | 0.936262 | 3.736262 | 3.736262 |
S(C1=NN2C(=N1)N=C(C=C2O)CCC)CC3=CC=CC=C3
| 0.733644 | 6.136435 | 5.236435 | 5.236435 | 5.136435 |
C=1C=CC=C2N=CC(=NC21)C(C#N)C(OCC)=O
| 0.765653 | 4.856529 | 4.756529 | 4.556529 | 4.656529 |
N1(N=C(C2=NC=3C(N=C12)=CC=CC3)C=4C=CC=CC4)CCC
| 0.570808 | 4.708084 | 4.608084 | 4.108084 | 3.508084 |
O=C(N1C=2C(CC1)=CC=CC2)CCC3=CC=C(OC)C=C3
| 0.860897 | 7.608975 | 7.208975 | 7.408975 | 7.308975 |
S(=O)(=O)(N1CCCCC1)C=2C=C(C(N3CCOCC3)=CC2)C(=O)NCCC=4C=5C(NC4)=CC=CC5
| 0.524114 | 4.941138 | 1.741138 | 4.441138 | 5.441138 |
FC=1C(C=2C=CN=CC2)=CC=C(C(=O)NC(C3=CC(OC)=CC=C3)C)C1
| 0.742508 | 7.325082 | 4.725082 | 6.725082 | 5.725082 |
S(=O)(=O)(NCC(=O)N(CC=1C(OC)=CC=CC1)CC(=O)NCC=2OC=CC2)C3=CC=C(C=C3)C
| 0.430062 | 3.500616 | -0.099384 | 2.500616 | 3.100616 |
FC(F)(F)C(NC(=O)C1=CC=CN=C1)(C(C(=O)C)C(=O)C)C(F)(F)F
| 0.638284 | 3.38284 | 4.08284 | 4.08284 | 2.58284 |
O1C(C2CC(=CC(=O)C2C(=O)C)C=3OC=CC3)=CC=C1
| 0.803324 | 6.533237 | 5.933237 | 6.233237 | 4.333237 |
N1(C2=NN=C(C3=C2C=CC=C3)C4=CC=C(C=C4)C)CCN(CC1)C5=NC=CC=C5
| 0.528607 | 8.086066 | 2.286066 | 4.986066 | 4.386066 |
ClC1=CN(N=C1)CC=2OC(=CC2)C(=O)NC=3SC(=C(C3C#N)C)C(OC)=O
| 0.651784 | 5.217838 | 2.317838 | 4.917838 | 4.517838 |
O=C(N1CC=C(C=2C3=C(NC2)N=CC=C3)CC1)NC(C4=CC=CC=C4)CO
| 0.667034 | 6.770337 | 3.470337 | 5.670337 | 5.070337 |
O=C1N(N(C2=NC(=NC=C2N1C)NC3=C(OC)C=C(C=C3)C(=O)NC4CCN(CC4)C)C5CCCC5)CC
| 0.568233 | 6.282329 | 2.282329 | 4.582329 | 3.782329 |
ClC=1C=C(NC(OCCNC(OCC(C)C)=O)=O)C=CC1
| 0.790033 | 6.100328 | 5.400328 | 5.200328 | 5.500328 |
S1C(C(N2CCN(CC2)C=3SC=4C(N3)=CC=CC4)C=5N(N=NN5)C(CC)(C)C)=CC=C1
| 0.431161 | 2.211609 | 0.511609 | 1.711609 | 2.511609 |
O1C(C=2N(C(=O)C3=C(N2)C=CC=C3)C=4C=CN=CC4)=CC=C1
| 0.568798 | 4.187977 | 4.287977 | 4.387977 | 2.987977 |
S(C=1C(O)=C2C(=NC1)C3=C(C=C2)C=NC=C3)C
| 0.525484 | 3.154837 | 3.054837 | 2.754837 | 1.754837 |
O1C(C(=O)NC=2C3=C(C=CC2)C=CC=C3NC(=O)C=4OC=CC4)=CC=C1
| 0.56842 | 4.684203 | 4.084203 | 2.084203 | 3.584203 |
S(C1=CC(CC=2C=C(O)C=NC2)=CC=C1C)(=O)(=O)O
| 0.838196 | 7.081961 | 6.581961 | 6.481961 | 5.781961 |
S(C=1N(C(=NN1)C2OC=3C(OC2)=CC=CC3)C)CC(=O)NCC=4C=C5OCOC5=CC4
| 0.584221 | 6.042211 | 3.342211 | 5.842211 | 5.242211 |
S1C(=C(C(=C1/N=C/N(C)C)C(OCC)=O)C)C(OCC)=O
| 0.458709 | 1.487093 | 1.087093 | 1.187093 | 0.787093 |
S(C=1N(N)C(=NN1)C2=NC=CC=C2)CC(=O)NC=3C=CC(F)=CC3
| 0.54191 | 4.419098 | 3.519098 | 4.119098 | 4.319098 |
S(C=1N(C(=NN1)CNC=2SC=C(N2)C3=CC=CC=C3)C)CC(=O)N4C=5C(CC4)=CC=CC5
| 0.414359 | 5.043594 | 1.043594 | 4.943594 | 3.043594 |
S1/C(=C\2/C=3C(N(C2=O)CCC)=CC=CC3)/C(=O)N=C1N4CCCCC4
| 0.764252 | 7.14252 | 6.24252 | 6.04252 | 5.74252 |
O1C=2C=C(CNC(=O)CN(C=3C=C(C=CC3)C)C(=O)CCC(=O)NC4=NC=CC=C4)C=CC2OC1
| 0.493001 | 5.530006 | 1.530006 | 5.430006 | 4.530006 |
S(C1=NC(O)=CC(=N1)C)CCCOC2=C(OC)C=CC=C2OC
| 0.450966 | 1.909664 | 1.909664 | 1.809664 | 1.509664 |
S(C=1N(N=NN1)C2=CC=CC=C2)CC3=NC4=NN(C(O)=C4C(O)=C3)C5=CC=CC=C5
| 0.419352 | 4.893523 | 1.593523 | 3.993523 | 3.693523 |
S1C=2CCCCC2C(=C1NC(=O)CCC(OC)=O)C#N
| 0.864124 | 6.641236 | 5.941236 | 5.741236 | 5.141236 |
O=C1NCC=2C(C=3C(=CC(NC(=O)NC4=CC(=CC(=C4)C)C)=CC3)C)=CC=CC21
| 0.582289 | 7.422892 | 3.122892 | 5.822892 | 5.522892 |
S(=O)(=O)(N1CCOCC1)C2=CC=C(C=3N=C(SC3)NC(=O)C4=CC(OCC)=CC=C4)C=C2
| 0.564242 | 5.942421 | 2.742421 | 4.742421 | 4.942421 |
BrC=1C=C(C(C)(C)C)C=CC1OCC=2ON=C(N2)C3=NC=CC=C3
| 0.644404 | 5.844037 | 4.344037 | 5.544037 | 4.344037 |
S(C=1N=C2C(=C(C1)C)C=CC=C2)CC(=O)N3CCCC3
| 0.81204 | 6.920396 | 6.420396 | 6.420396 | 6.520396 |
S(=O)(=O)(C1=C(OC(=O)COC)N(N=C1C)C2=CC=CC=C2)C3=CC=C(C=C3)C
| 0.591478 | 4.41478 | 4.01478 | 4.61478 | 3.11478 |
O1C2=C(N=C1CCC3=CC=CC=C3)C=C(N)C=C2
| 0.712772 | 5.727717 | 5.227717 | 5.327717 | 4.827717 |
S1C2=C(N(CC1)CC3=CC=CC=C3)C=C(C=C2)C(=O)NCCN4CCOCC4
| 0.81213 | 7.521305 | 5.321305 | 6.721305 | 6.421305 |
ClC1=C(N2CCN(CC2)C(=O)C=3OC=CC3)C=CC(NC(=O)C=4OC=5C(C4)=CC=CC5)=C1
| 0.479372 | 5.49372 | 2.39372 | 3.69372 | 2.69372 |
ClC1=CC=C(S(=O)(=O)NC(C=2OC=CC2)CC(=O)NCCC)C=C1
| 0.747365 | 5.373646 | 5.573646 | 5.473646 | 4.873646 |
O(C1=CC=C(NC=2N=CC=CC2C(=O)NC3=CC=CC=C3)C=C1)C
| 0.743405 | 7.234054 | 4.434054 | 6.234054 | 6.034054 |
FC=1C(C(=O)N2CCN(C=3N=CC=CN3)CC2)=CC(CC4=NNC(=O)C5C4CCC=C5)=CC1
| 0.724482 | 10.444818 | 4.744818 | 7.344818 | 8.044818 |
ClC=1C=CC(NC(=O)CSC=2N(N)C(=NN2)C3=C(C=CC=C3)C)=CC1
| 0.528755 | 4.787546 | 3.287546 | 4.387546 | 3.987546 |
S(=O)(=O)(N1CCOCC1)C2=CC=3N=C(OC3C=C2)NC=4C=C5SC(=NC5=CC4)C
| 0.529004 | 6.090035 | 2.290035 | 5.890035 | 3.990035 |
C1=C(N=C2C(C3=C(C(=NC=N3)N)S2)=C1C)C
| 0.64387 | 4.5387 | 3.9387 | 3.8387 | 3.2387 |
S1C=2C(N(C1=O)CCC(=O)NC=3SC=CN3)=CC=CC2
| 0.805408 | 6.054081 | 6.054081 | 5.854081 | 5.754081 |
S(C1=CC=C(C=C1)C)CC=2ON=C(N2)C3=CC=CN=C3
| 0.682762 | 5.62762 | 4.92762 | 5.22762 | 5.42762 |
O=C(N(C(C=1C=CN=CC1)C(=O)NCC=2OC=CC2)C3=CC(=CC(=C3)C)C)CN4N=NC=5C4=CC=CC5
| 0.347752 | 3.677524 | -0.122476 | 2.577524 | 2.077524 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.