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=C1N(CNC(=O)C=2C=CC=CC2)C=CC(=O)N1
| 0.818205 | 6.182053 | 6.082053 | 5.882053 | 5.882053 |
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2NC(=O)[C@H](S(O)(=O)=O)C3=CC=CC=C3
| 0.459804 | 2.198043 | 1.998043 | 1.898043 | 1.198043 |
O(C=1C=C(CNC2C3(CC2)CCC(CC3)C)C=CC1)C
| 0.889765 | 7.397649 | 7.597649 | 7.697649 | 5.997649 |
O=C1C(NC=2C=CC(NC(=O)C)=CC2)(C(=O)C=3C1=CC=CC3)C
| 0.854959 | 7.849588 | 7.649588 | 8.349588 | 7.849588 |
O(CCN1C2(CCC(CC2)CCC)CCC1)C(=O)NC3=C(OC)C=CC=C3
| 0.723913 | 6.439128 | 4.739128 | 5.839128 | 4.739128 |
S(=O)(=O)(NC=1C=CC(=CC1)C)C=2C=C(C(=O)N3CCN(CC3)C)C=CC2C
| 0.875121 | 8.651209 | 5.751209 | 8.051209 | 6.551209 |
O=C(NC1CCCCCC1)COC(=O)/C=C/C=2C(OC)=CC=CC2
| 0.494139 | 4.241391 | 3.641391 | 4.041391 | 3.041391 |
O(C=1C=C2C(NCC=3C(=CC=CC3)C)=NC=NC2=CC1OC)C
| 0.780609 | 6.506093 | 6.406093 | 5.606093 | 5.506093 |
O=C1N(CC(C)C)C(=O)C=2C1=CC(=CC2)C(=O)NC=3C=C(C=CC3O)C
| 0.65337 | 6.633697 | 3.933697 | 6.033697 | 5.133697 |
S1C(=NC=2C1=CC=CC2)C3=C(C(NC(=O)C4=CC=5OCOC5C=C4)=CC=C3)C
| 0.520499 | 6.704994 | 2.604994 | 5.004994 | 5.504994 |
S(C1=C(NC(=O)CN2CCCCC2)C=CC=C1)C
| 0.848769 | 5.88769 | 5.98769 | 5.88769 | 5.38769 |
O=C1N2[C@@H](C[C@H](N(CC3=CC=4OCOC4C=C3)C)[C@@H]1[C@@H](O)C)C=5NC=6C(C5CC2)=CC=CC6
| 0.64224 | 6.122404 | 3.222404 | 3.922404 | 4.422404 |
S(C=1N=C(C=C(C1C#N)C)C)CC(=O)NC=2SC(=NN2)C=3C=CC=CC3
| 0.675651 | 6.956506 | 3.756506 | 5.956506 | 5.656506 |
ClC=1C(=NC(S(=O)(=O)CC=2C=C(C=CC2)C)=NC1)C(=O)NC=3SC4=C(N3)C=CC(F)=C4
| 0.427829 | 4.978289 | 1.778289 | 5.478289 | 4.078289 |
ClC=1C=CC(NC(=O)NC2=NC=CC=C2C)=CC1
| 0.866265 | 7.262646 | 7.062646 | 6.362646 | 6.762646 |
S(C1=NC=CC=C1COC(=O)NC=2C=CC=CC2)C3=CC=C(C=C3)C
| 0.679121 | 5.991208 | 5.591208 | 5.491208 | 5.891208 |
ClC1=CC=C(S(=O)(=O)N=C2C([N+]3=CN(C=C3)CCCC)C(=O)C=4C(C2=O)=CC=CC4)C=C1
| 0.513814 | 4.938141 | 1.338141 | 3.438141 | 3.038141 |
ClC1=C(S(=O)(=O)N2CCOCC2)C=C(C(=O)NC3CCCCCC3)C=C1
| 0.788288 | 7.582879 | 4.282879 | 6.582879 | 6.882879 |
S1C(N2C(=O)C3(C(C(CC3)C2=O)(C)C)C)=NC=C1
| 0.732068 | 4.220681 | 5.120681 | 4.920681 | 3.420681 |
C=1C=CC=2S(NC(C(C2C1)=O)C(=O)NC=3C=CC(=CC3)C4=CC=CC(=C4)Cl)(=O)=O
| 0.626868 | 8.368682 | 3.568682 | 6.768682 | 5.268682 |
ClC1=C(C=NN2C(=O)CSC2=S)C(F)=CC=C1
| 0.619488 | 3.794882 | 3.794882 | 2.794882 | 2.094882 |
ClC=1C(NC(=O)CNCC2=CC=C(F)C=C2)=CC(S(=O)(=O)N3CCOCC3)=CC1
| 0.687594 | 6.675936 | 5.175936 | 6.575936 | 4.875936 |
S=C1NC(C(C(=O)N2CCOCC2)C(=N1)C)C=3C=CC(O)=CC3
| 0.797212 | 6.272116 | 5.172116 | 5.072116 | 4.972116 |
ClC1=CN2C(=NC(SCC(=O)NC=3C=C4OCOC4=CC3)=NC2=O)C=C1
| 0.682129 | 6.821293 | 4.921293 | 6.321293 | 5.721293 |
S(=O)(=O)(NC(C1CC1)(C)C#N)C=2C=CC(NC(=O)C)=CC2
| 0.862979 | 6.229795 | 6.329795 | 6.429795 | 5.529795 |
S(C1=NN2C(=C(CC3=CC=C(C=C3)C)C(=NC2=N1)C)C)CC(=O)NC=4C=C(OC)C(OC)=CC4
| 0.376504 | 3.665042 | 0.865042 | 4.665042 | 2.465042 |
S(C=1N(C(=NN1)CCC2=CC=CC=C2)C3=CC=CC=C3)/C(=N\NC=4C=CC(=CC4)C)/C(=O)C
| 0.165123 | 1.951229 | -2.048771 | 2.151229 | -0.348771 |
O=C(NCC1CCCCC1)CN(CC(=O)NC=2C=CC(OC)=CC2)C
| 0.756696 | 5.566955 | 5.366955 | 5.666955 | 5.466955 |
O1C2=C(OC1)C=CC(=C2)C(ONC(=N)CC=3C=4C(C=CC3)=CC=CC4)=O
| 0.430424 | 5.104243 | 4.204243 | 4.204243 | 4.204243 |
S(=O)(=O)(NCC(OCC(=O)NC(=O)C1CCCCC1)=O)C2=CC(N(=O)=O)=C(N(C)C)C=C2
| 0.300118 | 2.401178 | 0.701178 | 2.401178 | 0.901178 |
O(C1=CC=C(CN(CCC=2C=3C(NC2)=CC=CC3)CC4=CC=C(OC)C=C4)C=C1)C
| 0.407026 | 3.370257 | 1.970257 | 2.670257 | 2.870257 |
O1N=C(N=C1CCC(=O)NC2=CC=CN=C2)C3=CC(OC)=C(OC)C(OC)=C3
| 0.631421 | 5.414214 | 2.714214 | 5.114214 | 4.914214 |
S(C=1N(C(C(=C(N1)C)C(OCC)=O)C2=CC=CC=C2)C)C
| 0.804083 | 4.640835 | 4.840835 | 2.840835 | 3.940835 |
OC=1N(C2CCCC2)C=C(C1)C(O)NCC3=CC(OC)=C(OCC)C=C3
| 0.628372 | 5.183722 | 4.083722 | 4.983722 | 4.283722 |
O1C(C(N2CCC(N3C4=C(N=C3O)C=CC=C4)CC2)C=5N(N=NN5)CCCC)=CC=6C1=CC=CC6
| 0.367286 | 2.972856 | 0.472856 | 1.972856 | 2.272856 |
O(C=1C(N)=C2N=C3C(=NC2=CC1)C=CC=C3)C
| 0.509882 | 3.79882 | 2.99882 | 3.09882 | 2.19882 |
ClC1=CC(N(=O)=O)=C(N2CCN(CC2)C(=O)C(C)(C)C)C=C1
| 0.61908 | 4.390799 | 4.090799 | 3.790799 | 2.690799 |
S(=O)(=O)(NC=1C=CC(OC)=CC1)C=2C=C(C(=O)N3CCN(CC3)C/C=C/C4=CC=CC=C4)C=CC2C
| 0.494588 | 6.445878 | 3.245878 | 5.345878 | 3.845878 |
O=C1/C(=C\2/N(N/C(/N2)=C/3\C(=O)C=CC=C3)C4=CC=C(C=C4)C(O)=O)/C=CC=C1
| 0.683096 | 8.530961 | 4.730961 | 7.130961 | 6.430961 |
N(=N/C(CC)(C)C#N)\C(CC)(C)C#N
| 0.642215 | 1.822154 | 1.722154 | 2.122154 | 1.322154 |
FC1=CC=C(N2N=CC3=C2N=C(N(C3=O)C=4C=C(C=CC4)C)C=5OC=CC5)C=C1
| 0.46425 | 4.1425 | 1.8425 | 4.3425 | 2.7425 |
S1C(=CC=C1/C=N/NC2=CC=C(F)C=C2)C
| 0.636016 | 3.76016 | 3.56016 | 3.56016 | 3.66016 |
BrC=1C(NC(=O)CN(C(=O)CN(CC(=O)NC2=C(C=CC=C2C)C)C)C)=CC=CC1
| 0.615324 | 5.553243 | 2.953243 | 5.253243 | 5.153243 |
O1C(CCC1)CN(CC2=CC=C(OC)C=C2)C(=O)C3=CC=4C(OC3=O)=CC=CC4
| 0.598485 | 4.884852 | 4.584852 | 4.484852 | 3.284852 |
O=N(=O)C1=CC=2C(=NN=CC2NN=C(C)C)C=C1
| 0.50855 | 3.385498 | 2.485498 | 2.685498 | 1.785498 |
BrC=1C=CC(/C=N/N(C2=NS(=O)(=O)C3=C2C=CC=C3)CCO)=CC1
| 0.621546 | 5.415456 | 3.415456 | 5.015456 | 3.515456 |
ClC=1C=CC(C=2N(OC(C)C(OCC)=O)C3=C(N2)C=CC(N(=O)=O)=C3)=CC1
| 0.36246 | 1.6246 | 2.1246 | 1.7246 | 0.8246 |
O=C(NC=1C=C(C=CC1)CC(=O)NC2=CC=C(C(=O)N3CCOCC3)C=C2)C4CCCN(C4)C(=O)CCC5=CC=CC=C5
| 0.394284 | 6.642842 | 1.942842 | 6.142842 | 4.942842 |
S(=O)(=O)(N1CCN(CC1)CC(=O)NC=2N(N=CC2)C3CCCC3)C=4C(F)=CC=CC4
| 0.750769 | 6.907691 | 5.407691 | 6.407691 | 4.907691 |
ClC=1C(C2NC(=O)N=C(C2C(=O)NCC3=CC=CC=C3)C)=CC(OC)=C(O)C1
| 0.715699 | 6.256991 | 4.056991 | 5.556991 | 5.156991 |
O1C(=NC=2C(=CC(OC(=O)C)=CC2)C1=O)/C=C/C=3C(OC)=CC=CC3
| 0.536816 | 4.768162 | 2.068162 | 4.368162 | 4.368162 |
S1C(C(=O)NC2=C(OC)C=C(NC(=O)C3=C(C=C(C=C3)C)C)C=C2)=CC=C1
| 0.662946 | 6.729455 | 2.929455 | 5.029455 | 5.429455 |
O=C1NC(=O)N(C(=N)C1N(CC)C(=O)COC(=O)/C=C/C2=CC=3OCOC3C=C2)CC4=CC=CC=C4
| 0.42405 | 3.740497 | 1.340497 | 4.740497 | 2.240497 |
O(C(=O)N1CCC(N(CCCOC)C(=O)NC=2C=CC(=CC2)CC)CC1)CC
| 0.685468 | 5.154678 | 2.754678 | 4.654678 | 3.954678 |
ClC=1C(NC(=O)CC2S/C(/N(C2=O)C)=N/C)=CC(Cl)=CC1
| 0.915499 | 7.154985 | 7.554985 | 6.854985 | 6.154985 |
S1C=2N=CN=C(SCC(=O)N3CCN(CC=4C=C5OCOC5=CC4)CC3)C2C(C6=CC=CC=C6)=C1
| 0.282441 | 4.524405 | -0.175595 | 1.824405 | 1.124405 |
S(=O)(=O)(N1CCOCC1)C=2C=C(C=CC2)C(OCC(=O)N3N=C(CC3C4=CC=C(OC)C=C4)C=5C=CC=CC5)=O
| 0.386642 | 4.766418 | 1.366418 | 4.266418 | 4.666418 |
S(C(C)C(=O)NC=1SC=CN1)C=2N(C(=NN2)CC)C
| 0.854029 | 5.640289 | 5.740289 | 5.940289 | 5.140289 |
SC=1N(C(=NN1)C2=C(O)C=CC=C2)CC
| 0.762105 | 5.021052 | 4.521052 | 4.221052 | 4.221052 |
C1=2C(C(C=O)=COC1=CC=C(C2)C(C)C)=O
| 0.724951 | 5.849508 | 4.749508 | 4.649508 | 4.649508 |
S(=O)(=O)(N1CCC2(OCCO2)CC1)C3=CC4=C(OC(=C4C)C(=O)NCC5=CC=C(C=C5)C)C=C3
| 0.595265 | 7.652651 | 4.052651 | 7.352651 | 5.652651 |
S(=O)(=O)(N1CCCCC1)C2=CC(=C(N3CCOCC3)C=C2)C(=O)NC=4C=C(F)C(=CC4)C
| 0.738497 | 6.584971 | 4.184971 | 6.084971 | 6.284971 |
FC(F)(F)C1=NN(CC(=O)NCC2=CC=C(OC)C=C2)C(=C1)C
| 0.918057 | 7.680571 | 7.580571 | 7.480571 | 6.980571 |
FC1=C(C2=NN(N=N2)CC(=O)N3CC(CCC3)C)C=CC=C1
| 0.866135 | 8.461347 | 7.261347 | 7.661347 | 8.161347 |
S(C=1N(C2=C(N1)C=C(OC)C=C2)C)CC(=O)C=3SC=CC3
| 0.532243 | 3.22243 | 2.82243 | 2.62243 | 2.42243 |
ClC1=C(NC(=O)CCS(=O)(=O)C=2C3=NON=C3C=CC2)C=CC(=C1)C
| 0.730618 | 6.906178 | 6.406178 | 6.506178 | 6.206178 |
BrC=1C=C(C(=O)N2CCN(CC2)CCNC(=O)C(=O)NC=3C=CC(Br)=CC3)C=CC1
| 0.574545 | 5.445451 | 1.845451 | 5.445451 | 3.045451 |
S(CC(=O)NC1=C(OC)C=C(OC)C=C1)C2=CC=CC=C2
| 0.830554 | 6.005543 | 6.005543 | 6.005543 | 5.705543 |
O(CC1C(CC(=CC1C)C)C)C(=O)CN2CCCCC2
| 0.584198 | 3.941977 | 3.241977 | 3.541977 | 3.441977 |
FC1=CC(CN2N=NC(=C2)COC(=O)NCC(C)C)=CC(F)=C1
| 0.886187 | 7.861873 | 6.961873 | 6.461873 | 6.761873 |
OC(C(NCC#CC1=CC=CC=C1)C)C2=CC=CC=C2
| 0.833168 | 6.731676 | 6.231676 | 5.831676 | 6.131676 |
ClC=1C=C(N2CCN(CC2)C(=O)CSC=3N(C4CC4)C(=NN3)C)C=CC1
| 0.733137 | 6.631372 | 5.131372 | 6.131372 | 6.431372 |
S(=O)(=O)(N(CCN(C)C)CC=1SC=CC1)C=2C=C(SC2)C(=O)N
| 0.76269 | 4.126899 | 5.026899 | 4.526899 | 3.526899 |
S1C(CN(CCC=2C=3C(NC2C)=CC=C(C3)C)C(=S)NC=4C(OC)=CC=C(OC)C4)=CC=C1
| 0.290302 | 1.80302 | -0.19698 | 0.90302 | 0.70302 |
FC=1C(OCC(OCC(=O)NCC=2OC=CC2)=O)=CC=CC1
| 0.787118 | 6.371184 | 4.871184 | 5.671184 | 5.771184 |
ClC1=CC=C(OCCN2CCC(CC2)C(=O)NC(C3=CC=C(F)C=C3)C4=NC=5C(C=C4)=CC=CC5)C=C1
| 0.310173 | 4.201727 | 0.701727 | 3.301727 | 3.101727 |
ClC1=CC=C(C=2N=C3N(N=C(NC(=O)C(F)(F)F)C3=NC2)C)C=C1
| 0.765947 | 7.059466 | 5.059466 | 7.459466 | 5.659466 |
ClC1=CC=2C3=NC(=CC(=C3COC2C=C1)C4=CC=C(OC)C=C4)C5=CC=CC=C5
| 0.386769 | 5.267689 | 0.467689 | 3.867689 | 3.767689 |
BrC1=C(OC)C=C(S(=O)(=O)NCC2=CC=CC=C2)C=C1
| 0.896353 | 7.063526 | 6.663526 | 6.763526 | 6.763526 |
S1(=O)(=O)N(C(=O)C2=C1C=CC=C2)CC(=O)NC=3SC(=NN3)CC
| 0.87481 | 7.748096 | 7.148096 | 7.148096 | 6.948096 |
O=C(N(C=1N2C(=NC1C)C(OCC=3C(=CC=CC3)C)=CC=C2)C)CCC4CCCC4
| 0.524048 | 5.440484 | 3.340484 | 4.440484 | 4.540484 |
O=C1C(NC=2C1=CC=CC2)=C(C=3C=CC=CC3)C4=CC=CC=C4
| 0.69127 | 5.912704 | 5.912704 | 5.512704 | 4.712704 |
S=C(NCCN1CCOCC1)NC2=CC(=CC=C2)C
| 0.819138 | 6.091379 | 5.491379 | 4.991379 | 5.091379 |
O=C(NC1CCCCC1)C(N(C2=CC(=CC(=C2)C)C)C(=O)CNC(=O)C=3OC=CC3)C=4C=CC=NC4
| 0.493431 | 3.634313 | 0.534313 | 3.834313 | 2.934313 |
O=C(NC=1C=C(C=CC1)C(=O)N/N=C/C=2C(OC)=CC=CC2)C=3C(=CC=CC3)C
| 0.495201 | 5.552007 | 2.252007 | 4.852007 | 5.752007 |
ClC=1C=C(S(=O)(=O)N2CCN(CC2)CC(=O)N3CCC=4C3=CC=CC4)C=CC1F
| 0.736445 | 7.664448 | 4.664448 | 6.964448 | 6.364448 |
S(=O)(=O)(N(CC=1SC=CC1C)CCC(OCC)=O)C2=CC=C(F)C=C2
| 0.654008 | 3.940084 | 4.340084 | 3.040084 | 2.840084 |
S1/C(=C\C=2C(N3CCOCC3)=NC=4C(C2)=CC=C(OC)C4)/C(=O)NC1=S
| 0.641418 | 4.914176 | 2.514176 | 4.414176 | 4.114176 |
O=C(NCC1(CCCC1)C2=CC=CC=C2)CN3CCCCC3
| 0.90602 | 7.960202 | 8.160202 | 7.160202 | 6.960202 |
S=C(NC=1C=C2C(=CC(N3CCN(CC3)CC)=NC2=CC1)C)NCC=4SC=CC4
| 0.596514 | 5.765139 | 2.065139 | 4.765139 | 3.865139 |
FC1=C(N=NC2=C3N(N=C2N)C(N)=C(C(=N3)C)C#N)C=CC=C1
| 0.702259 | 5.82259 | 5.72259 | 5.12259 | 4.52259 |
S(=O)(=O)(N1CCCCC1)C2=CC(NC(=O)COC(=O)C=3OC=CC3)=CC=C2
| 0.756026 | 7.16026 | 6.26026 | 6.66026 | 5.76026 |
FC1=CC=C(COC2=CC=C(N3C=C(C=C3O)C(O)NCC=C)C=C2)C=C1
| 0.419269 | 3.39269 | 0.89269 | 2.49269 | 2.39269 |
ClC1=C(OCC2=NC3=C(C(O)=N2)C=CC=C3)C=CC(Cl)=C1
| 0.784529 | 6.945292 | 7.045292 | 6.645292 | 6.445292 |
FC=1C(NC(=O)CNC(C2=CC=CC=C2)C3=CC=CC=C3)=C(F)C=CC1
| 0.695099 | 6.550991 | 6.950991 | 6.450991 | 5.950991 |
O=C1N(N(C(C1=NC(=O)C2=CC=3C(=NC=CC3)C=C2)C)C)C4=CC=CC=C4
| 0.706018 | 7.260183 | 4.360183 | 6.860183 | 5.960183 |
C1(N(NCC2=CC=CC=C2)CCO[C@@H]1CC(NCC3=CC=C(C(=N)N)C=C3)=O)=O
| 0.391106 | 3.911056 | 1.611056 | 2.911056 | 2.811056 |
S(CC(=O)NCC=1C(OC)=CC=CC1)C2=NN=C(C3=CC(N(=O)=O)=CC=C3)C=C2
| 0.344108 | 3.641076 | 1.841076 | 3.341076 | 2.541076 |
O1C(C(=O)NC2=CC=C(C=C2)C3=NN=C(OC)C=C3)=CC=C1
| 0.800253 | 7.702534 | 4.202534 | 6.002534 | 7.102534 |
FC=1C=CC(C(=O)CN2C=C(N=C2)N(=O)=O)=CC1
| 0.470001 | 2.600012 | 2.000012 | 2.300012 | 2.100012 |
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