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(C=1N=C(N)C(=C(C1C#N)C2CCCCC2)C#N)CC#N
| 0.858208 | 5.082077 | 5.382077 | 4.482077 | 4.282077 |
O=C1C=2N(C3=C1C=CC=C3)C(N)=C(C2)C(OCC)=O
| 0.709096 | 5.39096 | 4.99096 | 4.99096 | 4.59096 |
N[C@H](C(O)=O)CC=1C=CC(=C(C1)O)O
| 0.512507 | 2.225069 | 1.525069 | 1.725069 | 1.425069 |
S1C(C(=O)NCCC=2CCCCC2)C(N(CC=C)C1=S)=N
| 0.582836 | 3.72836 | 3.12836 | 3.32836 | 2.62836 |
O=C1N(C(=NC=2N(N=CC21)C=3C=C(C(=CC3)C)C)C)C4=CC=C(OC)C=C4
| 0.560904 | 4.909044 | 2.309044 | 5.009044 | 3.609044 |
C1=CC=C(C=2C=CC(=CC2)NC(=O)NC3=CC=CC=C3)C=4C(N)=NNC41
| 0.442178 | 5.62178 | 1.72178 | 3.82178 | 2.72178 |
FC=1C=C(C(=O)NC2=CC=3C(=NNC3)C=C2)C=CC1
| 0.73924 | 6.492397 | 6.292397 | 5.792397 | 5.892397 |
S1C=2N(N=C1C=3C=CC=CC3)C(=NN2)CN4C=5C(N=C4)=CC=CC5
| 0.508716 | 5.187158 | 3.187158 | 4.687158 | 4.087158 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCCCC)C2=CC=C(N3N=NN=C3)C=C2
| 0.703499 | 5.334991 | 3.434991 | 4.634991 | 5.334991 |
BrC1=CC=C(S(=O)(=O)N(CC(=O)N2CCN(C3=NC=CC=C3)CC2)C)C=C1
| 0.690827 | 6.108274 | 3.408274 | 4.708274 | 5.408274 |
S(=O)(=O)(N1C(N(CC1)C(=O)C=2C=CC=CC2)C(C)C)C3=CC=C(C=C3)C
| 0.828495 | 7.684953 | 7.484953 | 7.384953 | 5.184953 |
C=1(C2=C(C=CC=C2)N=CN1)NC=3C=C(C(F)(F)F)C=CC3
| 0.75985 | 7.398505 | 7.398505 | 7.098505 | 6.098505 |
S1C=2C(N=C1SCC(=O)NCC=3OC=CC3)=CC=C(OCC)C2
| 0.65972 | 4.697196 | 3.697196 | 4.297196 | 3.597196 |
O(C1=CC=C(NC=2C=CC(OC)=CC2)C=C1)C
| 0.870617 | 6.20617 | 5.90617 | 5.70617 | 5.20617 |
S1C(C=2N(C=3C(C(=O)N2)=CC=C(C3)C(OC)=O)C1=S)C(OCC)=O
| 0.600317 | 3.703168 | 3.603168 | 2.603168 | 2.903168 |
C1C(CC2=CC[C@H]3[C@H]4[C@](CC[C@@H]3[C@@]2(C)C1)([C@](CC4)(O)C)C)=O
| 0.678518 | 5.38518 | 3.38518 | 2.98518 | 3.98518 |
S(C=1N=NC(C=2C=C(OC)C(OC)=CC2)=CC1)CC(=O)N3CCCC3
| 0.739173 | 6.391728 | 5.591728 | 6.091728 | 5.791728 |
O(C1=CC=C(CCNC=2N3N=CN=C3N=C(C2CC)C)C=C1)C
| 0.757984 | 6.179841 | 5.879841 | 5.479841 | 5.479841 |
O(C=1C=C(CN2CCN(C3=NC=CC=C3)CC2)C=CC1)CC4=CC=CC=C4
| 0.665508 | 6.755083 | 5.555083 | 5.655083 | 5.955083 |
O=C1C2=CC=CC(O)=C2C(=O)C3=C1C=CC=C3O
| 0.628686 | 5.686863 | 4.486863 | 4.686863 | 4.586863 |
S(=O)(=O)(NC1=NC=CC=C1)C=2C=C(OC)C(OC)=CC2
| 0.910964 | 6.809638 | 6.409638 | 6.909638 | 6.609638 |
O1C2=C(OC1)C=CC(OCC=3ON=C(N3)C4=CC(OC)=C(OC)C=C4)=C2
| 0.666124 | 6.561244 | 4.961244 | 5.961244 | 5.661244 |
S=C(N1CCN(CC1)CCO)C2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2
| 0.790708 | 5.807084 | 4.707084 | 3.407084 | 5.007084 |
S(=O)(=O)(N1CCCC1)C=2C=CC(C=3OC(SCC(=O)N4C=5C(CC4C)=CC=CC5)=NN3)=CC2
| 0.493385 | 5.833854 | 2.033854 | 5.633854 | 4.633854 |
S(C=1N2N=C(C(=C2N=C(C1)C)C3=CC=CC=C3)C)CC#N
| 0.546551 | 2.865506 | 3.565506 | 3.965506 | 2.665506 |
O1C2(N(C(=O)C(C(C2)C=3C1=CC=CC3)C(=O)/C=C/C4=CC=C(OC)C=C4)C)C
| 0.60289 | 6.028898 | 4.828898 | 5.928898 | 4.328898 |
O=C1N(C(=O)NC2=C1C=CC(=C2)C(=O)NCCN3C(CCCC3)C)CCC4=CC=CC=C4
| 0.598325 | 6.083254 | 3.983254 | 6.283254 | 5.383254 |
O1C(COC=2C1=CC=CC2)C(=O)NC=3C=CN=CC3
| 0.890533 | 7.305331 | 7.205331 | 7.405331 | 7.505331 |
N1(CCN(CC1)/C=N/C=2N(N=CC2C#N)C3=CC=C(C=C3)C)C
| 0.642232 | 3.92232 | 4.22232 | 2.92232 | 3.22232 |
O1CCN(CCCNC=2OC(=NC2C#N)CC=3C=4C(C=CC3)=CC=CC4)CC1
| 0.637039 | 6.170393 | 4.570393 | 5.470393 | 5.370393 |
S(=O)(=O)(N1CCOCC1)C=2C=CC(NC(=O)COC(=O)CSC3=C(C=CC(=C3)C)C)=CC2
| 0.459592 | 3.995916 | 0.795916 | 4.695916 | 3.295916 |
OC=1N(C(O)=CC1N2CCN(C=3C=C(O)N(C3O)CCC4=CC=CC=C4)CC2)CCC5=CC=CC=C5
| 0.300211 | 3.002107 | 0.902107 | 2.202107 | 2.302107 |
S1C(NC=2C(OC)=CC=C(OC)C2)=NC(C=3SC=CC3)=C1
| 0.744477 | 5.244767 | 4.444767 | 5.144767 | 4.644767 |
S1C=2C(=C(C3=CC=C(S(=O)(=O)CC)C=C3)C=NC2)C=C1C(=O)N
| 0.786304 | 6.863042 | 3.963042 | 6.063042 | 5.763042 |
S(C1=NC(=O)CC(C1C#N)C=2OC=CC2)CC(=O)NCC3=CC=CC=C3
| 0.876562 | 7.965617 | 6.565617 | 7.365617 | 6.765617 |
ClC1=CC=C(N2N=CC=3C2=NC=NC3NCC=4C=C5OCOC5=CC4)C=C1
| 0.580877 | 6.008774 | 2.708774 | 5.608774 | 4.508774 |
S(=O)(=O)(N(CC1=CC=2C(N=C1O)=C(C=CC2)C)CC=3OC=CC3)C4=CC=5OCCOC5C=C4
| 0.458128 | 4.381277 | 1.781277 | 3.881277 | 3.981277 |
O=C(NC1C=2C(CCC1)=CC=CC2)C=3N=NN(C3N)C4=CC(=CC=C4)C
| 0.762579 | 7.625788 | 5.325788 | 6.725788 | 6.225788 |
S1C=2C(N(C3=CC=CC=C3)C1=S)=NC=NC2O
| 0.684247 | 4.442473 | 4.142473 | 3.842473 | 2.542473 |
O1C2=C(C=C(CC)C(O)=C2)C(=O)C(OC3=CC=CC=C3)=C1C
| 0.787994 | 6.879935 | 6.079935 | 6.379935 | 5.879935 |
S(=O)(=O)(N(CC1=CC2=C(N=C1O)C=CC(=C2)C)CC=3OC=CC3)C4=C(C=CC5=NSN=C45)C
| 0.379721 | 3.097212 | 0.997212 | 2.197212 | 2.097212 |
S1C(C(O)C#CC2=NC=CC=C2)=CC=C1
| 0.739897 | 4.598968 | 4.298968 | 4.098968 | 3.898968 |
C1=CC=C(C(NC2=NC=C(S2)CC3=CC(=CC=C3)Cl)=O)S1
| 0.750942 | 6.009423 | 5.209423 | 5.709423 | 5.609423 |
O(C1=CC=2C(NC(=O)C=3C=C4OCOC4=CC3)=C(NC2C=C1OC)C(OCC)=O)C
| 0.597924 | 4.979242 | 2.179242 | 4.079242 | 4.179242 |
ClC1=C(C=2OC(NC(=O)C=3C=CC(S(=O)(=O)N4CC(CCC4)C)=CC3)=NN2)C=CC=C1
| 0.614981 | 7.549814 | 3.949814 | 7.749814 | 5.349814 |
S1C(C=2N(N=NC2C(=O)O)C3=NON=C3N)=CC=C1
| 0.713237 | 4.332368 | 4.332368 | 5.032368 | 4.232368 |
C1=CC(=CC=C1N=C(N/C(=N/CCCCCC/N=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)\N)/N)N)Cl
| 0.173144 | 1.431445 | -1.268555 | 1.931445 | 0.731445 |
S(=O)(=O)(N1CCN(C=2N3N=CN=C3N=C(C2)C=4C=CC=CC4)CC1)C5=CC=CC=C5
| 0.503802 | 5.138017 | 2.238017 | 4.538017 | 4.638017 |
O1C=2C(N(CN3C=4C(OC3=O)=CC=CC4)C1=O)=CC=CC2
| 0.563602 | 4.236018 | 4.636018 | 4.336018 | 3.736018 |
O(C1=CC=2C=3N(C(=O)NC(=NC4CCCC4)C3)CCC2C=C1OC)C
| 0.930969 | 7.809688 | 5.709688 | 7.609688 | 7.409688 |
ON=C1C2(CN(CC1(CN(C2)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C
| 0.662183 | 4.921827 | 4.421827 | 5.121827 | 4.621827 |
ClC=1C=C(N2CCN(CC2)C(=O)CN3C(=O)C4=C(C=C3)C=CC=C4)C=CC1
| 0.700251 | 7.302511 | 5.202511 | 6.502511 | 7.402511 |
ClC=1C(C2CC(=O)N3C(SCN(C3)C4=CC=C(OCC)C=C4)=C2C#N)=CC=CC1
| 0.69258 | 6.125803 | 3.325803 | 4.825803 | 5.125803 |
O=C(C1=C(N(C(=C1)C)C2=CC=C(OC)C=C2)C)CN3C=4C(N=C3NCCO)=CC=CC4
| 0.426208 | 4.16208 | 1.56208 | 2.46208 | 1.96208 |
S1C(SCC(=O)NC(=O)NCC=2OC=CC2)=NC(C3=CC=C(F)C=C3)=C1
| 0.626687 | 5.466869 | 4.066869 | 5.166869 | 5.166869 |
O(C1=CC=2CCCC2C=C1)CC(O)CN3N=C(C(=C3C)C)C
| 0.92336 | 8.233604 | 7.933604 | 7.933604 | 7.133604 |
S(C=1N(CCC(=O)N2CCCCC2)C(=O)C3=C(N1)C=CC=C3)CC(=O)NC=4C=CC(OC)=CC4
| 0.391604 | 4.016038 | 0.216038 | 3.116038 | 3.216038 |
O(C=1C(N2CCCCCC2)=CC(=C(C1)C#N)C#N)C=3C=C(NC(=O)C)C=CC3
| 0.847146 | 7.571465 | 5.171465 | 7.571465 | 6.571465 |
S(=O)(=O)(N1CCC(CC1)C)C=2C=CC(NC(=O)CN3CCN(CC3)C4=CC=CC=C4)=CC2
| 0.723727 | 7.137265 | 4.137265 | 7.537265 | 6.837265 |
C=1(C(=C2C(=C(C(C)=CC2=C(C1O)C(C)C)C3=C(C=4C(C=C3C)=C(C(=C(C4C=O)O)O)C(C)C)O)O)C=O)O
| 0.131236 | -0.087642 | -1.887642 | -2.387642 | -1.187642 |
S=C1N(CCC(=O)N2CC(N(CC2)C=3C=C(C=CC3)C)C)C(=O)C4=C(N1)C=C5OCOC5=C4
| 0.595078 | 7.350779 | 3.150779 | 7.150779 | 6.450779 |
FC1=CC=C(N2C(=C(C=3OC=NN3)C=C2C)C)C=C1
| 0.707223 | 5.372225 | 5.572225 | 4.572225 | 4.072225 |
S1C(C2C3=C(NC(=O)C2)C=C4OCOC4=C3)=CC=C1
| 0.868638 | 8.186378 | 6.486378 | 7.086378 | 5.686378 |
S(=O)(=O)(N)C=1C(=CC=C(NC=2N=C(NC3=CC=C(OCC(=O)NC)C=C3)C(F)=CN2)C1)C
| 0.399733 | 4.497332 | -0.002668 | 2.997332 | 2.997332 |
[N+]1(CCN(CC1)C=2C=CC=CC2)(C)C
| 0.609229 | 2.89229 | 2.89229 | 2.59229 | 2.29229 |
S(=O)(=O)(N1CC(CCC1)C(=O)NC2=C3OCCOC3=CC=C2)C4=CC=C(NC(OC)=O)C=C4
| 0.681462 | 6.814619 | 4.414619 | 6.514619 | 5.514619 |
S(C1=NN2C(=N1)N=C(C=C2C)C)CN3C(=O)C=4C(C3=O)=CC=CC4
| 0.536811 | 4.968109 | 3.968109 | 4.368109 | 4.268109 |
O1N=C(N2N=NC(=C2N3CCCC3)C(=O)NN=CC4=C(OCC)C=CC=C4)C(=N1)N
| 0.42847 | 4.784696 | 0.684696 | 3.284696 | 3.584696 |
O1C(C(N(CCC2=CC=CC=C2)C(=O)CN3N=NC=4C3=CC=CC4)C(=O)NCC=5OC=CC5)=CC=C1
| 0.324331 | 2.743314 | -0.756686 | 1.943314 | 2.143314 |
C(N1CCCCC1)(/C=C/C=C/C2=CC3=C(OCO3)C=C2)=O
| 0.632788 | 5.527883 | 4.827883 | 5.027883 | 4.627883 |
BrC1=CC=C(NP2(=O)COC=3C(OC2)=CC=CC3)N=C1
| 0.82783 | 6.578301 | 6.878301 | 6.978301 | 6.378301 |
C(=C(/C1=CC=CC=C1)\Cl)(\C=2C=CC(=CC2)OCCN(CC)CC)/C=3C=CC=CC3
| 0.373428 | 2.634283 | -0.765717 | 2.234283 | 0.834283 |
FC1=CC=C(N2C(O)=C3C(N(OC3=C2O)C=4C(=CC=CC4)C)C5=NC=CC=C5)C=C1
| 0.521768 | 5.117676 | 3.517676 | 2.817676 | 4.617676 |
O=C(NC1=NC(=CC(=C1)C)C)CCCC(O)=O
| 0.817783 | 5.777832 | 5.477832 | 5.277832 | 5.377832 |
S1C=2N=C(N=C(N3CCCC3)C2C=C1)C
| 0.73791 | 4.179101 | 4.579101 | 4.679101 | 3.779101 |
O1CCN(CC(O)COC2=CC(OCC(O)CN3CCOCC3)=CC=C2)CC1
| 0.564163 | 3.941629 | 2.341629 | 3.941629 | 2.741629 |
O1C=2N=C(C3=C(C2C(N)=C1C(=O)C=4C=CC=CC4)CC(OC3)(C)C)CC
| 0.720923 | 6.909235 | 5.709235 | 6.309235 | 5.609235 |
ClC1=CC=C(N2C(O)=C(N3CCC(CC3)CCN4CCCC4=O)C=C2O)C=C1
| 0.796859 | 7.968595 | 5.368595 | 6.568595 | 7.668595 |
O(CC(=O)N1C(CC=2C1=CC=CC2)C)C(=O)C3=C(OC(=C3)C)C
| 0.817279 | 7.472792 | 7.172792 | 7.672792 | 6.772792 |
S(=O)(=O)(C1=CC=C(OC)C=C1)CC=2OC(=CC2)C(=O)NCC=3OC=CC3
| 0.681717 | 5.81717 | 4.31717 | 5.51717 | 5.41717 |
O=C(C1CCCCC1)C(C2=NC=3C(N2)=CC=CC3)C#N
| 0.926954 | 8.069539 | 7.569539 | 7.669539 | 7.269539 |
S(C1=NC=2N(N=CC2C(O)=N1)C3=CC=C(C=C3)C)C(C)C(OC)=O
| 0.441586 | 2.815862 | 2.415862 | 2.515862 | 2.015862 |
O1C2=C(N(CCC(=O)NCC3=CC=4OCOC4C=C3)C(=O)C1)C=C(C=C2)C
| 0.875155 | 8.751552 | 7.951552 | 8.551552 | 7.151552 |
S(=O)(=O)(N(CC1=CC=CC=C1)CC)C=2C=CC(=CC2)C(=O)NC=3OC(=NN3)CC
| 0.607168 | 5.971679 | 2.671679 | 5.771679 | 5.171679 |
O1CCN(C2=NC(=NC(=C2)C=3C=CC=CC3)C4=CC=CC=C4)CC1
| 0.738948 | 6.689477 | 4.089477 | 6.389477 | 5.889477 |
S(=O)(=O)(CC=1OC(C(=O)N2CCC3(OCCO3)CC2)=CC1)C4=CC=CC=C4
| 0.794503 | 8.545025 | 5.345025 | 7.345025 | 7.045025 |
O1C2=NC(=C3C(=C2C4=NC=NC(NCC5OCCC5)=C14)CCC3)C(C)C
| 0.765685 | 8.456855 | 4.656855 | 7.856855 | 6.156855 |
O(C=1C=2C(N(C(=O)C1)C)=CC=CC2)CCCC(=O)NCCCN3CCN(CC4=CC=CC=C4)CC3
| 0.43117 | 4.011699 | 1.511699 | 4.711699 | 3.511699 |
CCCCOC(SC1=NC2=C(O1)C=CC=C2)=O
| 0.46895 | 1.589501 | 1.689501 | 0.989501 | 1.689501 |
S(=O)(=O)(N1CCOCC1)C2=CC(OC)=C(NC(=O)COC(=O)C3=NC=CC=C3)C=C2
| 0.636577 | 5.365767 | 3.265767 | 5.065767 | 4.265767 |
S1(=O)(=O)CC(NC(=O)COC=2C=CC(=CC2)C(=O)C)CC1
| 0.803098 | 6.930975 | 5.930975 | 5.830975 | 5.530975 |
S=C(N1CCCCC1)C=2C=CC(N3CCCC3)=CC2
| 0.762777 | 5.327766 | 5.527766 | 5.227766 | 5.127766 |
S1C(=NC(C=2OC=3C(C2)=CC=CC3)=C1)CCN4N=C(C=C4C)C
| 0.550556 | 5.005563 | 4.505563 | 5.105563 | 4.405563 |
S(=O)(=O)(N1N=C(C=C1)C)C=2C(OCC)=CC=C(C2)C
| 0.860502 | 7.105016 | 6.405016 | 6.505016 | 5.205016 |
N1(C2=NN=C(C3=C2C=CC=C3)C)C=4C(N=C1)=CC=CC4
| 0.527256 | 4.272556 | 4.972556 | 4.572556 | 3.272556 |
BrC1=CC=C(C=C1)C=CCNCCNS(=O)(=O)C=2C3=C(C=CC2)C=NC=C3
| 0.519347 | 4.793466 | 2.293466 | 3.993466 | 3.393466 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C=3OC=CC3)C(=O)NC4=CC=5OCOC5C=C4
| 0.543217 | 6.632169 | 4.432169 | 5.532169 | 4.432169 |
S(C=1N(CCCC(=O)N2CCCC2)C(=O)C3=C(N1)C=CC=C3)CC(=O)NCC=4OC=CC4
| 0.394462 | 3.34462 | 1.04462 | 2.74462 | 3.04462 |
S(C=1N(C(=NN1)C=2OC=CC2)C)CC(=O)NCC=3SC=CC3
| 0.701421 | 4.714214 | 4.014214 | 4.614214 | 4.714214 |
S(C=1N=C(C(F)(F)F)C=C(N1)C=2OC=CC2)CCC(=O)N3CCN(C4=CC=CC=C4)CC3
| 0.394633 | 4.446334 | 1.946334 | 3.746334 | 3.446334 |
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