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
⌀ |
|---|---|---|---|---|---|
ClC1=CC=2N=C(OC2C=C1)C=3C=CC(=CC3)C
| 0.630836 | 5.208362 | 4.808362 | 4.508362 | 3.408362 |
O=C1N(CC(NC(=O)NCC(C)C)C1)C2=CC=C(OC)C=C2
| 0.870517 | 7.205175 | 6.505175 | 6.405175 | 5.905175 |
O=C(N1CCC(CC1)CC2=CC=CC=C2)CN3C(=O)C=4N=NN(C4N=C3)C5=CC(OC)=CC=C5
| 0.440567 | 5.10567 | 1.80567 | 4.50567 | 4.80567 |
O(C1=CC=C(CNC23CN4CN(C2)CN(C3)C4)C=C1)CC
| 0.863258 | 6.132581 | 6.332581 | 6.332581 | 5.332581 |
O1C(C(N2CCC=3C(C2)=CC=CC3)CNC(=O)C=4C=CC(OCC)=CC4)=CC=C1
| 0.656682 | 6.266822 | 3.666822 | 5.566822 | 4.966822 |
O1C(CNC(=O)CN2N=C(C(N(=O)=O)=C2C)C)=CC=C1
| 0.6558 | 4.458004 | 3.958004 | 4.158004 | 3.758004 |
S(=O)(=O)(NCC1=CC=CC=C1)C2=C(C(=O)N3CCCCC3)C=CC=C2
| 0.893671 | 7.836711 | 7.736711 | 7.936711 | 6.736711 |
S(CC1=CC=C(C=C1)C)CC=2OC(=CC2)C(=O)O
| 0.891819 | 6.918187 | 6.718187 | 6.018187 | 6.218187 |
S(CC(OC(C(=O)NC1C(CCCC1)C)C)=O)C2=CC=CC=C2
| 0.63929 | 4.992904 | 3.592904 | 3.892904 | 3.792904 |
O1[C@@H]([C@]2(C[C@@H](C(=O)N(C2=C[C@@H]1COCC3=CC=CC=C3)CC4=CC=5OCOC5C=C4)CC(=O)NCCCOC)C(OC)=O)C
| 0.269553 | 1.79553 | -1.80447 | 0.39553 | -0.40447 |
BrC=1C=C(C2=NN3C(=C(C=NC3=C2)C(=O)C)C)C=CC1
| 0.673734 | 5.937344 | 5.837344 | 4.837344 | 4.437344 |
ClC=1C=CC(C(OCC(=O)NC2=CC(S(=O)(=O)N(C)C)=CC=C2C)=O)=CC1
| 0.738864 | 7.088635 | 4.388635 | 6.088635 | 5.288635 |
O=C1N(CC=2C=C(C=CC2)C)C=C(C=C1)C(=O)NC3=CC=C(C=C3)C(OCC)=O
| 0.652181 | 7.221811 | 3.721811 | 6.221811 | 5.321811 |
O(C=1C(C(=O)NC(C2=CC=CC=C2)C)=C(OC)C=CC1)C
| 0.917402 | 6.674024 | 6.974024 | 6.674024 | 6.274024 |
O=C(N1CCC=2C1=CC=CC2)C(N3C=CN=C3)CC(=O)NCCCC
| 0.78672 | 5.767201 | 5.867201 | 5.267201 | 5.467201 |
S(=O)(=O)(N1CCCC1)C=2C=C(C=CC2)C(=O)NC3=NC=CC=C3C
| 0.922847 | 8.728473 | 8.428473 | 8.728473 | 7.428473 |
S(C=1N2C(=NC(=C2O)C=3C=CC=CC3)C4=C(N1)C=CC=C4)CC(=O)NCC5OCCC5
| 0.355805 | 3.158054 | 0.458054 | 3.058054 | 2.058054 |
O=C1N(CCC=2C3=C(NC2)C=CC=C3)C(=NC1)NC=4N=C(C=C(N4)C)C
| 0.758081 | 8.280806 | 4.980806 | 7.580806 | 6.180806 |
BrC1=CN2C(=NC(=COC(=O)C3OC=4C(OC3)=CC=CC4)CC2=O)C=C1
| 0.546455 | 5.364551 | 3.164551 | 5.364551 | 5.464551 |
ClC1=CC=C(CNS(=O)(=O)C2=CC=3CC(N(C(=O)C4CCC4)C3C=C2)C)C=C1
| 0.800334 | 8.403342 | 5.303342 | 7.803342 | 6.803342 |
S1C=2N(C(=O)C(C(=O)NCCCN3CCCC3=O)C(=O)N2)C=C1
| 0.547587 | 3.775869 | 3.175869 | 3.375869 | 3.475869 |
FC(F)(F)C=1C=C(C2=CN(N=C2)C=3C=C(C=CC3)C(O)=O)C=CC1
| 0.779705 | 8.197052 | 7.197052 | 7.097052 | 7.097052 |
ClC1=CC=C(OCC(=O)NC=2SC(SCC)=NN2)C=C1
| 0.650284 | 4.502839 | 3.302839 | 4.302839 | 4.002839 |
S1C(=C(N=C1C=2C=CC=CC2)C3=CC=CC=C3)CC(=O)NC4=CC=CC=C4
| 0.492521 | 5.625211 | 1.625211 | 5.025211 | 3.925211 |
S1C(C(=O)N2CC(CC2)(C)C(=O)NCCOC)=C(C=C1)C
| 0.841769 | 5.817689 | 5.517689 | 5.817689 | 5.517689 |
S(C=1N(CC2=CC=CC=C2)C(=NN1)C3=C(OC=C3)C)CC(=O)N
| 0.702439 | 4.62439 | 5.72439 | 4.52439 | 4.22439 |
O=C1N(N=C(C=2C1=CC=CC2)CC3=CC=NC=C3)CC(=O)NC(CC)C
| 0.739941 | 6.19941 | 6.49941 | 5.99941 | 5.89941 |
ClC1=CC=2C(=NC(NC=3NCN(CCN4CCOCC4)CN3)=NC2C=C1)C=5C=CC=CC5
| 0.617158 | 7.07158 | 3.17158 | 5.97158 | 5.37158 |
ClC=1C(C(=O)NC(=S)NC2=C(N3CCCCC3)C=CC=C2)=CC=C(F)C1
| 0.750574 | 7.605741 | 6.205741 | 7.105741 | 6.205741 |
BrC=1C=C(C(=O)NCC(N2N=CN=C2)C)C=CC1
| 0.939911 | 6.999114 | 6.799114 | 6.699114 | 6.699114 |
ClC=1C=C(CCNC(=O)C2=CC(N(=O)=O)=C(C=C2)C)C=CC1
| 0.676776 | 6.267764 | 5.867764 | 5.467764 | 5.367764 |
OC=1N(C(O)=C2C1CCCC2)CN(C3=CC=C(OC)C=C3)C(=O)C=4OC=CC4
| 0.702713 | 5.927126 | 6.227126 | 4.527126 | 4.727126 |
ClC1=CC=C(C2=NC(O)=C(C(SC)=C2)C#N)C=C1
| 0.849883 | 6.69883 | 5.99883 | 5.99883 | 4.79883 |
O(C=1C(NC(=O)C=2C=CC(NC(=O)C)=CC2)=CC(OC)=CC1)C
| 0.8894 | 7.894001 | 6.094001 | 6.994001 | 6.694001 |
ClC1=CC=C(CC(OC(CN2CCCC2)C)=O)C=C1
| 0.777448 | 5.174477 | 5.174477 | 5.174477 | 4.674477 |
N12C(NC=3C=CC=CC3)=C(N=C1C(=CC=C2)C)C4=NC=CC=C4
| 0.607619 | 5.276193 | 2.576193 | 3.876193 | 3.876193 |
O=C1C=2C(N(CCC)C(=C1)C)=CC=C(NC(=O)C3=NC=CN=C3)C2
| 0.801045 | 7.810451 | 4.610451 | 6.710451 | 5.910451 |
BrC1=CC=C(NC(=O)COC2=C(C(=O)NCC3=CC=NC=C3)C=CC=C2)C=C1
| 0.586115 | 5.86115 | 3.36115 | 5.46115 | 4.56115 |
BrC=1C=C2N(C(=NC2=CC1Br)/N=N/C3=C(OC)C=C(OC)C=C3)C
| 0.487524 | 3.575238 | 0.375238 | 3.475238 | 2.175238 |
O(CC1C=2C(C=3C1=CC=CC3)=CC=CC2)C(=O)NC(C(C4=CC=CC=C4)C)C(=O)O
| 0.623158 | 7.031582 | 5.231582 | 5.731582 | 6.031582 |
ClC=1C=C(CC(=O)NC=2C=C(S(=O)(=O)N)C=CC2)C=CC1Cl
| 0.879747 | 8.397473 | 7.097473 | 6.897473 | 6.597473 |
O(CC(COC(=O)C(C)=C)(C)C)C(=O)C(C)=C
| 0.527552 | 1.875523 | 1.675523 | 1.675523 | 1.375523 |
FC=1C=CC(C=2N(CCC)C=3N=C(N=C(NCCCN(C)C)C3N2)C)=CC1
| 0.612649 | 4.526493 | 3.526493 | 4.426493 | 3.826493 |
O1C(=C[C@H](C[C@H]1OCC2=CC=C(C=C2)CO)C3CCCCC3)C(=O)NC=4C=CC=CC4
| 0.647897 | 6.37897 | 3.17897 | 6.37897 | 5.27897 |
S1C(NC(NC(=O)C)(C(F)(F)F)C(OC)=O)=NC=2C1=CC(=CC2C)C
| 0.63452 | 4.2452 | 5.0452 | 3.1452 | 3.3452 |
ClC1=C(CCNC(=O)[C@@H](NC(=O)N)C(C)C)C=CC(Cl)=C1
| 0.746992 | 6.169919 | 5.469919 | 5.369919 | 4.969919 |
BrC1=C(N2C(=C(N=C2C=C1C)C3=CC=C(C=C3)C#N)CC4=CC(F)=CC=C4)C
| 0.398025 | 2.880246 | 1.880246 | 2.080246 | 1.780246 |
S(CCCCCCCCCCCC)CCOCCO
| 0.419584 | 0.095836 | 0.095836 | -0.704164 | -0.504164 |
O1[C@H]([C@@H](CN([C@@H](CO)C)C(=O)CCCN2N=NC=C2C1)C)CN(CC=3C=C4N=CC=CC4=CC3)C
| 0.578966 | 4.889659 | 2.589659 | 2.989659 | 3.689659 |
SCCNC(=O)CCNC(O)C(=O)C(COP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C
| 0.043397 | -0.366032 | -3.966032 | -2.366032 | -1.466032 |
S(C=1N=C(NCC=2C(OC)=CC=CC2)C(CO)=CN1)C
| 0.62867 | 3.486702 | 3.586702 | 3.386702 | 3.186702 |
O=C(NCCN1CCN(CC1)C=2C(=C(C=CC2)C)C)CN3C(=CC=C3)C(=O)C=4C=CC=CC4
| 0.542047 | 5.020465 | 1.520465 | 5.320465 | 4.920465 |
Br/C(/C=N/NC(=O)C=1NN=C2CCCC21)=C\C3=CC=CC=C3
| 0.650777 | 6.407769 | 4.007769 | 5.107769 | 5.807769 |
FC=1C=C(CN2CCCCCCC2)C=CC1
| 0.737341 | 5.273414 | 5.373414 | 4.773414 | 4.973414 |
BrC=1C=C(NS(=O)(=O)C2=CC=3NC(=O)CC(=O)NC3C=C2)C=CC1
| 0.676797 | 7.16797 | 4.46797 | 5.56797 | 5.56797 |
ClC1=CC2=C(N(C(C(=O)N[C@H](C(=O)N3CCC(CC3)C(=O)O)C)=C2)C)C=C1
| 0.835878 | 8.158781 | 7.558781 | 7.158781 | 7.658781 |
S(=O)(=O)(NCCC(OCC(=O)N(CCC#N)C1=CC=CC=C1)=O)C2=CC=CC=C2
| 0.592039 | 4.220392 | 3.820392 | 4.220392 | 2.620392 |
O=C1N(C=2C(N1C)=CC=CC2)CC(=O)NC=3C=CC=CC3
| 0.797786 | 7.277861 | 6.377861 | 6.077861 | 6.377861 |
O=C(NC=1C=C(OC)C(OC)=CC1)C2CCC(CC2)CN3C(=C(C=C3C)C(OCC)=O)C
| 0.597386 | 5.173861 | 2.273861 | 4.373861 | 4.673861 |
S1C=C(C#CC=2C3=C(N(C2C4=CC(OC)=CC(OC)=C4)C)C=CC(=C3)C5=CC=C(CN6CCOCC6)C=C5)C=C1
| 0.218198 | 2.481985 | -1.718015 | 1.381985 | 1.281985 |
O=C(O)C(NC(=O)C=1C=CC=CC1)CC2CCCCC2
| 0.867996 | 7.279961 | 7.079961 | 6.679961 | 6.879961 |
BrC=1C=CC(C(=O)N/N=C(/CN2N=NC=3C2=CC=CC3)\C)=CC1
| 0.565389 | 5.453887 | 3.153887 | 4.453887 | 5.153887 |
O(C1=CC=C(C2N3N=C(N=C3N=C(C2)C4=CC=CC=C4)NC(=O)C5=CC(N(=O)=O)=CC=C5)C=C1)C
| 0.326668 | 3.966679 | 0.666679 | 2.666679 | 1.966679 |
S(=O)(=O)(N1CCCCC1)N=C2C(N(N(C2=O)C3=CC=CC=C3)C)C
| 0.826789 | 7.067888 | 7.467888 | 5.867888 | 7.067888 |
O=C1N(C2=CC(N3CCCC3)=C(NC(=O)C4=CC(OCC)=C(OCC)C(OCC)=C4)C=C2N1C)C
| 0.49745 | 3.374503 | 0.574503 | 2.374503 | 3.074503 |
O=C(C(N1CCCCC1)NC(=O)C=2C=CC=CC2)C=3C=CC=CC3
| 0.860625 | 7.406252 | 7.406252 | 7.406252 | 6.806252 |
S\1C=2C(N(CC)/C1=N/C(=O)CS(=O)(=O)C3=CC=CC=C3)=C(OC)C=CC2
| 0.670946 | 4.909464 | 4.909464 | 3.409464 | 4.709464 |
S=C(NC1CCCCC1)NNC2=CC3=C(C=C2)C=CC=C3
| 0.592015 | 5.920155 | 4.720155 | 4.120155 | 4.220155 |
S(CC1=CC=CC=C1)C#CSCC2=CC=CC=C2
| 0.733853 | 5.038533 | 4.838533 | 4.438533 | 4.938533 |
BrC=1C=CC(=CC1)C(=O)NC(=S)NNC(=O)C=2OC=CC2
| 0.557953 | 4.579527 | 2.779527 | 3.879527 | 3.879527 |
O=C(NC=1N(CCN(C)C)C=2C(N1)=CC=CC2)C
| 0.890269 | 7.00269 | 6.30269 | 6.10269 | 4.60269 |
ClC1=C(C(=O)N2N=C(CC2(O)C3=CC=CC=C3)C)C=CC=C1
| 0.923248 | 7.632479 | 8.632479 | 7.532479 | 6.332479 |
S1C2=C(N(C(C(=O)N3CCCC=4C3=CC=CC4)=C2)CC5=CC=C(F)C=C5)C=C1
| 0.454475 | 4.644746 | 3.844746 | 3.644746 | 3.344746 |
FC=1C(CNC(=O)C=2NC(=C(C2C)C(=O)C)C)=CC=CC1
| 0.849718 | 7.197179 | 7.397179 | 7.097179 | 6.697179 |
S(C=1NC2=C(N1)C=C3C(=C2)C=CC=C3)CC(=O)NC4=CC=C(C=C4)C(OC)=O
| 0.392784 | 4.527838 | 0.827838 | 3.527838 | 3.127838 |
ClC1=CC=C(CCN2CC(CCC2=O)C(=O)NCCCN3N=C(C=C3C)C)C=C1
| 0.672 | 6.419999 | 4.619999 | 6.119999 | 5.719999 |
S(=O)(=O)(N=C(N)N)C=1C=CC(N=CC=2C(=NN(C2O)C3=CC=CC=C3)C)=CC1
| 0.438846 | 4.488462 | 1.188462 | 3.988462 | 3.588462 |
S(C=1N2C=3C(C=CC2=NN1)=CC=CC3)CC(=O)C4=CC=C(NC(=O)C)C=C4
| 0.423275 | 4.532755 | 1.632755 | 3.932755 | 3.832755 |
O1C(CN(C(=O)N2CCC(CC2)C(=O)NCC3=C(OC)C(OC)=CC=C3)C4=C1C=CC(=C4)C)CC
| 0.670927 | 7.509274 | 3.709274 | 6.009274 | 4.809274 |
ClC=1C(=CC(NC(=O)CN(C(=O)C2=CC(S(=O)(=O)N3CCCCC3)=CC=C2C)C)=CC1)C(F)(F)F
| 0.592172 | 6.521717 | 3.021717 | 5.821717 | 4.121717 |
O1C2=C(C3=C(OC=C3)C=C2)C=C1N(=O)=O
| 0.449708 | 2.697075 | 1.697075 | 1.897075 | 1.897075 |
S(=O)(=O)(N1N=C(CC1C=2OC=CC2)C=3C=C(N=S(O)(=O)C)C=CC3)C4=CC=CC=C4
| 0.637251 | 5.972507 | 4.272507 | 4.872507 | 4.472507 |
ClC1=CC=C(C=2N(CCOC)C(SCC(=O)NCCC3=CC(OC)=C(OC)C=C3)=NC2)C=C1
| 0.381853 | 3.018525 | -0.381475 | 2.418525 | 1.218525 |
FC=1C(CN2C=3C(C(=O)CC2=O)=CC=CC3)=CC=CC1
| 0.785976 | 7.159761 | 7.259761 | 6.659761 | 6.359761 |
O1CCN(CC1)C2=NC(=C(N(=O)=O)C(O)=N2)C
| 0.582899 | 2.728993 | 3.028993 | 3.228993 | 2.128993 |
O1CCN(CCCNC(O)C2=CN(C(O)=C2)C3=CC=C(OC)C=C3)CC1
| 0.488447 | 3.384473 | 2.484473 | 2.684473 | 2.384473 |
O=C(N(C1CCCCC1)C)C=2C(=CC=CC2)C(OCC(=O)NCC=C)=O
| 0.6003 | 4.203004 | 5.503004 | 3.503004 | 3.803004 |
S(CC(=O)NC1=C(C=CC(=C1)C)C)C=2OC(=NN2)CNC(=O)C=3SC=CC3
| 0.588 | 5.180005 | 2.080005 | 4.980005 | 4.180005 |
ClC1=CC=C(S(=O)(=O)N2C(CCC2)C(=O)N/N=C/C=3C=CC(OCC(=O)N)=CC3)C=C1
| 0.451202 | 5.012015 | 1.412015 | 4.012015 | 2.612015 |
S1C=2N(N(C(=C1C(=O)CC)C3=CC=C(F)C=C3)C(=O)CC)C(=NN2)C4CCCCC4
| 0.68472 | 4.047204 | 2.847204 | 2.447204 | 4.547204 |
S(=O)(=O)(NCC1=CC=C(OC)C=C1)C2=CC=C(C3CC(=O)NC3)C=C2
| 0.822345 | 7.123454 | 5.623454 | 7.223454 | 6.023454 |
ClC=1C(CSC=2N(C(=NN2)CN3C=4C(N=C3)=CC=CC4)C5=CC=CC=C5)=CC=CC1
| 0.327661 | 3.376614 | 0.276614 | 2.576614 | 2.976614 |
O1C=2C(C(=C1C)C(OCCOC)=O)=CC(OCC(=C)C)=CC2
| 0.444974 | 2.549736 | 1.649736 | 1.749736 | 1.349736 |
S=C(NC1CC2N(C(C1)CCC2)CCC)NCCCOCC
| 0.529421 | 1.99421 | 2.49421 | 2.19421 | 1.29421 |
BrC1=CC2=C(N(C(C2)C)C(=O)C)C(S(=O)(=O)N3CCN(CC3)C(OCC)=O)=C1
| 0.670765 | 4.307652 | 2.007652 | 3.107652 | 3.507652 |
S(O)(=O)(=N/N=C(\C=1C(OC)=CC(OC)=CC1)/C)C
| 0.671146 | 3.011461 | 3.411461 | 4.011461 | 3.011461 |
S(/C(=N\N=CC=1C=2C(C=CC1O)=CC=CC2)/N)CC=C
| 0.392257 | 2.722566 | 1.822566 | 1.422566 | 1.322566 |
S1C(=C(N(CC=2C(F)=CC=CC2)C1=O)C)C(=O)N(CCCC)C
| 0.812307 | 6.323068 | 5.723068 | 5.623068 | 5.523068 |
S\1C(=S)N(CCC(=O)NC2=C(C=CC=C2)C(O)=O)C(=O)/C1=C\C=C\C3=CC=CC=C3
| 0.498424 | 5.08424 | 1.88424 | 4.18424 | 4.08424 |
N(C(N)=N)CCC[C@H](NC(CC1=CC=CC=C1)=O)C(N[C@H](C(N[C@H](C(=O)NCC2=CC=C(C=C2)C(N)=N)CCCNC(N)=N)=O)C(C)C)=O
| 0.048595 | 1.18595 | -3.21405 | 0.48595 | -0.51405 |
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