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
⌀ |
|---|---|---|---|---|---|
S1C(=NN2C1=NN=C2C3=NC=CC=C3)C4=CC(OC)=C(OC)C=C4
| 0.568995 | 4.789951 | 3.289951 | 4.589951 | 3.689951 |
O1CC2(C(C(C1C)C(=CC2C)C)C)COC(=O)NC=3C=CC=CC3
| 0.831302 | 7.513023 | 7.313023 | 6.613023 | 5.913023 |
S(=O)(=O)(N1CCC(CC1)C(=O)NCCOC)C=2C(=NOC2/C=C/C=3SC=CC3)C
| 0.633878 | 4.438777 | 2.738777 | 4.238777 | 3.038777 |
S(=O)(=O)(N1CCCC1)C=2C=CC(NC(=O)COC(=O)/C=C/C3=CC=4OCOC4C=C3)=CC2
| 0.500924 | 5.109244 | 3.109244 | 4.709244 | 4.109244 |
S(C1=NN2C(=C(CC3=CC=CC=C3)C(=NC2=N1)C)C)CC(=O)NCCN(CC)CC
| 0.502611 | 3.626112 | 0.726112 | 4.126112 | 3.326112 |
O=C(N1CCCCC1)/C=C/C2=CC=C(C(C)(C)C)C=C2
| 0.74423 | 6.542295 | 5.342295 | 5.942295 | 6.242295 |
O1C(CCC1)CNC=2N3C(=NC2C4=CC(O)=C(OC)C=C4)C=CC=C3C
| 0.733276 | 7.53276 | 6.23276 | 5.73276 | 5.03276 |
O=C(N1CCN(CC1)C2=C(C=CC(=C2)C)C)CCCN3C4=NC=CC=C4N5C(C3=O)=CC=C5
| 0.47438 | 6.343799 | 1.243799 | 4.943799 | 3.543799 |
O=C1C(CCC2=C1C=CC(OC)=C2C)(C)C#N
| 0.743462 | 4.434615 | 5.034615 | 4.934615 | 5.034615 |
O1N=C2CCC/C(=N\OCC(=O)NC3=CC=C(C=C3)C(OC)=O)/C2=N1
| 0.645919 | 5.659186 | 4.459186 | 5.559186 | 5.259186 |
FC1=CC=C(CN2C(C(OC=3C(=CC=CC3)C)C2=O)C4=CC(OC)=C(OC)C=C4)C=C1
| 0.519882 | 5.098816 | 2.498816 | 3.998816 | 4.098816 |
S(=O)(=O)(NC(C1=CC=CC=C1)C)C2=CC=C(OCC(=O)N3CCOCC3)C=C2
| 0.762645 | 8.326446 | 5.726446 | 6.626446 | 5.826446 |
S(C1=NC(N)=CC(=N1)N)CC(=O)C=2C=CC=CC2
| 0.49248 | 3.124795 | 2.424795 | 2.524795 | 2.124795 |
ClC=1C=C(N2C(=O)C=3SC=4C(C3N(C2=O)C)=CC=CC4)C=CC1F
| 0.519284 | 5.292838 | 3.992838 | 4.892838 | 3.292838 |
N12N=C(C(=C1N=C(C=C2C)C)C3=CC=CC=C3)C
| 0.649574 | 5.495738 | 4.995738 | 4.595738 | 3.895738 |
O=C1N(NC(=O)CCC(=O)O)C(=NC2=C1C=CC=C2)C
| 0.852231 | 6.622306 | 6.522306 | 6.522306 | 6.122306 |
S(=O)(=O)(NCCC1=CC=CC=C1)C2=CC=C(CCC(=O)O)C=C2
| 0.775781 | 6.957807 | 5.157807 | 6.357807 | 5.857807 |
O(C(O)C1=CN(C(O)=C1)C2=CC=C(OC)C=C2)CC(=O)NC3=CC(=CC=C3)C
| 0.546073 | 5.660729 | 2.460729 | 4.760729 | 4.160729 |
S(CC1CCCCC1)C2=NC=CC=C2C3=NC=4C(N3)=CC=CC4
| 0.66262 | 6.426199 | 4.926199 | 5.326199 | 5.026199 |
ClC1=C(C=2N(O)C(=O)C3=C(N2)C=CC=C3)C=CC=C1
| 0.693079 | 6.230785 | 5.730785 | 5.430785 | 4.130785 |
S1C(N2CCCCC2)=NC3=NC(=CC(=C13)C(O)=O)C4=CC(OC)=C(OC)C=C4
| 0.692261 | 6.522607 | 2.822607 | 5.922607 | 5.022607 |
S(C1=NC=2C(N=C1N3CCCCC3)=CC=CC2)CC(=O)NC=4C=C(C=CC4)C
| 0.640152 | 7.101519 | 3.301519 | 6.401519 | 6.001519 |
FC=1C=CC(C(=O)C2=NN[C@H]3[C@@H]2C(=O)N(C3=O)CC4=CC=CC=C4)=CC1
| 0.669158 | 6.391583 | 6.391583 | 6.691583 | 4.791583 |
ClC1=CC=C(CCN2C(OC)=C3C(=C2O)C=CC=C3)C=C1
| 0.781416 | 7.214163 | 6.314163 | 6.214163 | 5.114163 |
S(=O)(=O)(N1CCCCC1)C=2C=C(C=CC2)C(=O)NC3=C(C=CC=C3)C(=O)NC
| 0.804537 | 8.54537 | 6.44537 | 7.54537 | 7.04537 |
ClC=1C=CC(NC(=O)CCC2=C(N3N=C(N=C3N=C2C)C4=CC(OC)=CC(OC)=C4)C)=CC1
| 0.426925 | 4.469247 | 1.769247 | 3.069247 | 3.369247 |
S(CC(=O)C=1C=CC(OC)=CC1)C=2OC(=NN2)C=3C=CC(=CC3)C
| 0.498513 | 4.485125 | 2.985125 | 3.485125 | 3.485125 |
OC=1N(C(O)=C2C1CCCC2)C3=CC=C(OC(=O)CC4=CC=CC=C4)C=C3
| 0.544436 | 6.244358 | 4.844358 | 4.844358 | 4.844358 |
S1C2=C(CCCCC2)C(C(=O)NCCCN3C(CCCC3)CC)=C1
| 0.61024 | 4.802396 | 3.502396 | 4.502396 | 4.302396 |
S(=O)(C1=C(C=CC=C1)C(OCC(=O)NC2=CC=3C(C=C2)=CC=CC3)=O)CC
| 0.660031 | 6.500312 | 5.100312 | 6.400312 | 5.300312 |
S1CC(=O)N(CCNC(=O)COC(=O)C=2OC=3C(C2COC)=CC=CC3)C1=O
| 0.656795 | 5.567946 | 4.267946 | 5.367946 | 4.567946 |
ClC=1C=C(CON2C=CN=C2)C=CC1Cl
| 0.828221 | 5.182206 | 4.982206 | 4.682206 | 4.582206 |
S(C=1OC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3)CC(=O)C
| 0.641264 | 4.712635 | 4.512635 | 4.912635 | 4.212635 |
O=C(NCCC1=CC(OC)=C(OC)C=C1)C2CCN(CC2)CC3=C(OC)C=C(OC)C=C3
| 0.609037 | 4.990374 | 3.290374 | 4.890374 | 3.290374 |
S(CC(=O)NC=1C=CC(C(C)C)=CC1)C2=NC=CC=C2C(OC=3C=C(N(=O)=O)C=CC3)=O
| 0.167396 | 1.673961 | -0.726039 | 1.673961 | 0.173961 |
C1(O[C@H](CN1C2=CC=C(C=C2)N3CCC(CC3)C(O)=O)CNCC=4C=CC(=CC4)C(=N)N)=O
| 0.357827 | 3.878274 | 0.578274 | 2.778274 | 2.678274 |
O(CC(=O)NC=1C(OC)=CC=C(N(=O)=O)C1)C(=O)CCC
| 0.46735 | 2.073503 | 1.973503 | 1.973503 | 1.773503 |
O1N([C@@H]2[C@@H](CN3[C@@H](C2)C=4NC=5C(C4CC3)=C(C=CC5)C6=CC=7OCOC7C=C6)[C@@H]1C)C
| 0.645644 | 5.556435 | 3.256435 | 4.656435 | 5.056435 |
S(=O)(=O)(N1CCOCC1)C=2C=C(NC(=O)CN3CCC(CC3)CC4=CC=CC=C4)C(OC)=CC2
| 0.615965 | 5.959648 | 3.259648 | 6.159648 | 5.159648 |
FC1=CC=C(C[C@H](CCC=C)C(OC[C@@H](NC(=O)[C@@H](CC(=O)N(CC2=CC=CC=C2)CCO)CC=C)CC=3C=4C(NC3)=CC=CC4)=O)C=C1
| 0.075648 | 0.65648 | -3.44352 | 0.05648 | -0.34352 |
OC=1N(C=C(C1)C(O)NCCC2=CC=C(OC)C=C2)C3=CC=C(C=C3)C
| 0.570812 | 5.108116 | 3.508116 | 3.708116 | 4.308116 |
O=C(NCCC=1CCCCC1)CCC(=O)NC2=CC3=C(C=C(N4CCN(CC4)C)N=C3C=C2)C
| 0.578433 | 6.284328 | 1.584328 | 6.484328 | 5.084328 |
OC(C1=CC=CC=C1)(C(=O)C=2C=CC=CC2)C
| 0.816987 | 6.969872 | 5.769872 | 5.769872 | 5.169872 |
ClC=1C=C(OCC=2ON=C(C(=O)NC(CC3=NC=CC=C3C)C)C2)C=NC1
| 0.669125 | 5.891254 | 3.391254 | 5.591254 | 5.491254 |
O(CC(=O)N1CCCC=2C1=CC=CC2)C(=O)CN3NC(=O)C4=C(C3=O)C=CC=C4
| 0.671708 | 7.817082 | 5.817082 | 7.517082 | 6.617082 |
O1C2=CC(NC3=NC=4CCN(CC4C=N3)CC5=CC=C(OCC)C=C5)=CC=C2OCC1
| 0.650041 | 7.200415 | 4.500415 | 7.000415 | 6.100415 |
O(C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O
| 0.874758 | 6.147576 | 6.247576 | 6.247576 | 5.447576 |
S1C(NC(=O)C2=NN3C(=N2)N=CC=C3)=C(C(=C1C(=O)N)C)C(OCCC)=O
| 0.608019 | 4.580194 | 2.480194 | 4.680194 | 3.380194 |
FC(F)(F)OC1=CC=C(CNC(=O)C2N(C3C(C2)CN4C3=NC=5C4=CC=CC5)C)C=C1
| 0.686997 | 6.969969 | 5.069969 | 5.969969 | 6.169969 |
O(C1=C(OC)C=C(C(NC(=O)C)NC(=O)C)C=C1)CC2=CC=CC=C2
| 0.758316 | 6.483159 | 5.883159 | 5.983159 | 5.383159 |
ClC1=CC(S(=O)(=O)N2N=NC=3C2=CC=CC3)=C(OCC)C=C1
| 0.731436 | 5.41436 | 6.01436 | 6.01436 | 5.31436 |
ClC=1C=CC(C(=O)NN=C2CCCC2)=CC1
| 0.7884 | 5.984005 | 5.584005 | 5.684005 | 5.484005 |
O=C1N(C(=O)N(C2=C3N(C(=C21)C4=CC=CC=C4)C=5C(N=C3C6=CC(=CC=C6)C)=CC=CC5)C)C
| 0.388036 | 5.380362 | 0.180362 | 1.480362 | 3.980362 |
O=C(N1C=2C(C(=C1)C(OC)=O)=CC=CC2)C3=CC(=C(C=C3)C)C
| 0.677728 | 6.077283 | 6.177283 | 5.177283 | 4.877283 |
O=C1NC[C@@H](N2C1=C(N=C2)C(=O)NC3=CC(=CC=C3)C)C
| 0.88175 | 7.317499 | 7.717499 | 6.917499 | 6.617499 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.