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
⌀ |
|---|---|---|---|---|---|
O=C1CC(CC(=NC2=CC=C(C=C2)C(OC)=O)C1)(C)C
| 0.776561 | 6.565611 | 5.965611 | 5.965611 | 4.565611 |
FC(F)(F)C=1N2N=C(C=C2N=C(C1)C3=CC(OC)=C(OC)C=C3)C(=O)O
| 0.762545 | 7.325452 | 5.825452 | 6.125452 | 5.725452 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCC2=CC=3OCOC3C=C2)CC
| 0.855645 | 7.456455 | 6.056455 | 7.256455 | 6.556455 |
FC=1C=CC(C(OCCNC(=O)C2=NC=3C(C=C2)=CC=CC3)=O)=CC1
| 0.573585 | 5.835846 | 5.035846 | 5.535846 | 5.035846 |
O=C(N(C(C)C)C)C=1N(N=NC1C=2C=C3C(NN=C3)=CC2)CC4=CC=CC=C4
| 0.580905 | 4.709053 | 4.809053 | 2.809053 | 4.209053 |
S1C=2C(N=C1NC(=O)CC(C)C)=CC(OC)=CC2
| 0.921514 | 7.31514 | 6.91514 | 6.21514 | 6.11514 |
C=1C=CC2=C(C1)C(O)=NC(SCC(C3=CC(=C(C=C3)O)O)=O)=N2
| 0.292665 | 1.626648 | 2.326648 | 1.726648 | 1.226648 |
ClC=1C=CC(C2=NN(C=3SC(=CC32)C(=O)NC4CC4)C)=CC1
| 0.792103 | 6.821028 | 5.521028 | 6.121028 | 6.121028 |
ClC1=NC=C(C=C1OCC(N)CC=2C=3C(NC2)=CC=CC3)C=CC4=CC=NC=C4
| 0.436357 | 3.963574 | 2.963574 | 3.963574 | 3.563574 |
S=C1N(CCN2CCOCC2)C(=O)C3=C(N1)C=C(OC)C(OC)=C3
| 0.821734 | 6.017337 | 4.017337 | 5.917337 | 5.117337 |
S=1(O)(O)=CC(N(CC2=CC=CC=C2)C(=O)CSC=3N(CC)C(=O)C4=C(N3)C=CC=C4)CC1
| 0.310182 | 2.801823 | 0.601823 | 1.101823 | 0.601823 |
S1C=2N=C(O)N3N=C(N=C3C2C4=C1CCCC4)C=5C=CN=CC5
| 0.582591 | 5.225915 | 4.425915 | 4.025915 | 3.825915 |
FC1=C(C(=O)NC2=CC=3OCCOC3C=C2)C=CC=C1
| 0.914862 | 8.248616 | 8.048616 | 7.648616 | 7.148616 |
O=C(N1N=C(N=C1N)C2=CC=CN=C2)CC3=CC=CC=C3
| 0.789652 | 7.196522 | 5.896522 | 6.696522 | 6.896522 |
ClC=1C=CC(C=2OC=C(N2)CSC=3SC(=NN3)N)=CC1
| 0.736814 | 6.268138 | 5.568138 | 5.168138 | 5.468138 |
BrC=1OC(C(=O)N2C(C3=C(NC(=O)C2)C=CC(Cl)=C3)C4=CC=C(F)C=C4)=CC1
| 0.580477 | 3.304773 | 2.104773 | 2.704773 | 4.104773 |
C12=C(OC[C@@H](CNC(C)C)O)C=CC=C1C=CC=C2
| 0.837506 | 6.375058 | 5.575058 | 5.675058 | 6.175058 |
BrC1=NC(NC(=O)NC=2C=3C(N=CC2)=CC(OC)=CC3)=CC=C1
| 0.679647 | 6.296469 | 3.596469 | 5.496469 | 4.996469 |
FC(F)(F)C(NC1=NC=CC(=C1)C)(NC(=O)CCCC)C(OCC)=O
| 0.549687 | 2.196866 | 2.696866 | 2.696866 | 1.796866 |
S1C=C(C2OC=3C(OC2)=CC=CC3)C(=C1NC(=O)C=4OC=CC4)C(OCC)=O
| 0.64451 | 5.345099 | 2.745099 | 5.045099 | 4.245099 |
S1C(N2N=C(C=C2NC(=O)CN3CCN(CC3)C(OCC)=O)C)=NC=4C1=CC=CC4
| 0.671309 | 6.113093 | 2.313093 | 5.913093 | 4.813093 |
OCC1C2C1CN(C2)CC3=CC=C(C=4C=C5C(NC=6C=C(OC)C(OC7=CC=CC=C7)=CC6)=NC=NC5=CC4)C=C3
| 0.218942 | 3.489417 | 0.089417 | 2.789417 | 1.889417 |
ClC1=CC(C=2ON=C(C2)C(=O)NCCC)=CC=C1Cl
| 0.934156 | 8.24156 | 7.44156 | 7.14156 | 7.14156 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCC2OC=3C(OC2)=CC=CC3)C=4C5=NSN=C5C=CC4
| 0.602483 | 6.924829 | 3.524829 | 5.324829 | 6.124829 |
C12(C(NC3=C1C=CC=C3)=O)OCCCO2
| 0.692535 | 4.225346 | 4.325346 | 4.225346 | 4.125346 |
O=C(NC1CCCCC1)N2CCN=C2NC3=NC(=CC(=N3)C)C
| 0.876202 | 8.562025 | 5.062025 | 7.662025 | 6.562025 |
O1N=C(C(=O)N2CCN(CC2)C3=CC=CC=C3)C=C1C=4C=C5OCOC5=CC4
| 0.698942 | 6.989424 | 4.089424 | 7.489424 | 6.989424 |
ClC1=CC=C(C=2N(CC=3OC=CC3)C(SCC(=O)NC4=CC(NC(=O)C)=CC=C4)=NC2)C=C1
| 0.323347 | 3.233468 | 0.233468 | 2.233468 | 1.133468 |
S1CC=2N(C3=C(N2)C=C(NC(=O)COC4=CC=C(OC)C=C4)C=C3)CC1
| 0.747439 | 6.774391 | 5.174391 | 6.474391 | 5.574391 |
O(CC(=O)N1CCN(CC1)C(=O)C2=C(OC)C=CC=C2)C=3C=C(C=CC3)C
| 0.813016 | 7.23016 | 5.53016 | 7.73016 | 7.13016 |
O=C(N)C1C(N2N=C(N=C2N=C1C)C=3C=CN=CC3)C4=CC=CC=C4
| 0.793951 | 7.039506 | 6.839506 | 6.739506 | 6.539506 |
ClC=1C=C2C3=CCCC3C(OC2=CC1OC(=O)C)=O
| 0.585285 | 4.552851 | 4.452851 | 4.152851 | 3.252851 |
S(=O)(=O)(N(CC(=O)NC1=C(C=CC=C1)C(OC)=O)C)C2=C(OC)C=CC(=C2)C
| 0.706344 | 6.263441 | 5.063441 | 4.963441 | 3.963441 |
ClC=1C=C2C(OC(=O)C(=C2)C(=O)O)=CC1
| 0.753922 | 5.839225 | 4.739225 | 4.839225 | 4.539225 |
C1(NC(CSC(=O)N)=O)=CC(=C(C)C=C1)Cl
| 0.874458 | 6.244583 | 5.744583 | 5.444583 | 5.244583 |
BrC1=C(C2=NN3C(S/C(/C3=O)=C\C=4OC(=CC4)C)=N2)C=CC=C1
| 0.529813 | 4.698132 | 3.098132 | 4.498132 | 3.598132 |
N1C(=C(C2=CC=C(C=C2)F)N=C1C=3C=CC(=CC3)SC)C=4C=CN=CC4
| 0.476444 | 4.164439 | 1.564439 | 4.164439 | 3.164439 |
C1(=CC=C(OCC(=O)N2CCN(CC2)CC3=CC=C4C(=C3)OCO4)C=C1)Cl
| 0.787965 | 7.479646 | 5.179646 | 7.279646 | 6.279646 |
OC1=NC=2C(C=3N(C(=CC31)C(=O)NCCN4CC=5C(CC4)=CC=CC5)C)=CC=CC2
| 0.551883 | 7.618827 | 4.018827 | 6.018827 | 4.818827 |
S1N(CC(=O)N2CCC(N3CCCCC3)CC2)C(=O)C4=C1N=C(C=C4C)C
| 0.810845 | 8.208449 | 5.008449 | 7.108449 | 7.008449 |
C=12C3=C(C(Cl)=CC(=C3)Cl)C=C(C1C=CC(C(F)(F)F)=C2)C(CCN(CCCC)CCCC)O
| 0.281769 | 2.117693 | -1.182307 | 0.717693 | 1.617693 |
S=C1N(CCCCCC(=O)N2CCC3(OCCO3)CC2)C(=O)C4=C(N1)C=CC=C4
| 0.577631 | 4.976307 | 1.676307 | 4.676307 | 4.576307 |
O(C=1C=C(C2=NN(N=N2)CCC(O)=O)C=CC1)C
| 0.842129 | 6.621295 | 5.721295 | 5.621295 | 5.721295 |
FC(F)(F)C1=C(NC=2N=C(N=CN2)N)C=CC=C1
| 0.859897 | 7.498975 | 6.998975 | 6.598975 | 6.898975 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCC2OCCC2)CCC
| 0.783348 | 5.633483 | 5.833483 | 5.333483 | 4.933483 |
O(CC(C)C)C(=O)C=1C(C(OCC(C)C)=O)=CC=CC1
| 0.749045 | 4.790452 | 4.890452 | 4.390452 | 4.290452 |
OC=1C(=C(O)N=C2C1C=CC=C2)C(=O)NC3CCCCCC3
| 0.74426 | 6.942601 | 6.342601 | 6.442601 | 5.242601 |
OC=1N(CCN2CCNCC2)C=NC=3C1N=C4C3C(=CC=C4)C
| 0.766368 | 7.263675 | 6.363675 | 5.963675 | 5.563675 |
S(C1=NN2C(=NN=C2C=C1)C=3C=CC(OCC)=CC3)CC(=O)NCC=4OC=CC4
| 0.446657 | 4.666573 | 1.266573 | 3.666573 | 2.766573 |
S(=O)(=O)(N1CCN(C=2C(OC)=CC=CC2)CC1)C=3C4=NSN=C4C=CC3C
| 0.665146 | 5.451462 | 3.751462 | 4.651462 | 4.851462 |
O1C(CC(=O)N(CC2=CC=CC=C2)CC)C(=O)NC3=C1C=CC=C3
| 0.919888 | 7.998876 | 8.298876 | 7.098876 | 7.598876 |
ClC1=CC=C(OCC=2N(CC=3OC=CC3)C(SCC4=NC=5C(N4)=CC=CC5)=NN2)C=C1
| 0.32137 | 3.413697 | 0.213697 | 2.813697 | 2.913697 |
S1C(=C(C(=C1NC(=O)COC=2C=C(N3N=NN=C3)C=CC2)C#N)C)C
| 0.752992 | 7.529924 | 5.529924 | 6.529924 | 5.829924 |
O1C(CC2=C(C1=O)C=CC=C2)C(=O)NC=3C(=CC=CC3)C
| 0.861068 | 8.610685 | 8.510685 | 7.810685 | 8.110685 |
S(C=1C=2C(NC1)=NC=NC2NCCCO)C
| 0.543193 | 2.031927 | 1.231927 | 1.631927 | 0.731927 |
C=1C=NC(NC2=CC=C(N3CCOCC3)C=C2)=NC1C=4SC(=NC4C)N
| 0.731333 | 6.813328 | 3.713328 | 6.813328 | 6.013328 |
ClC=1SC2=C(N(C(=C2)C(OC)=O)CC(=O)NC3=C(OC)C(OC)=C(OC)C=C3)C1
| 0.564225 | 3.04225 | 3.44225 | 2.94225 | 2.44225 |
OC(=O)C=1N(C=2C(C1CC(=O)NCC3=CC=CN=C3)=CC=CC2)C
| 0.753182 | 6.331818 | 5.831818 | 6.531818 | 5.331818 |
ClC=1C=C(N2CCNCC2)C=CC1
| 0.736535 | 4.465349 | 3.865349 | 3.665349 | 4.065349 |
O(C=1N=C(C=C(N)C1C#N)C(=O)NCC2=CC=NC=C2)CC
| 0.858342 | 6.683417 | 5.683417 | 5.883417 | 5.383417 |
BrC1=C(C=2OC3=C(N2)C=C(NC(=O)CC)C=C3)C=CC=C1
| 0.754426 | 7.544259 | 6.044259 | 6.244259 | 5.744259 |
ClC=1N(N=C(C1C2N3N=NN=C3N=C(C2)C=4C=C(OC)C(OC)=CC4)C)C5=CC=CC=C5
| 0.45772 | 4.777204 | 0.977204 | 3.777204 | 3.677204 |
C=1C=C(C(CC(=O)O)C(=O)N)C=CC1OCCCCCC
| 0.648934 | 4.189344 | 3.389344 | 3.289344 | 3.489344 |
O(C=1C(N(CC2=CC3=C(N=C2O)C=CC(OC)=C3)C(=O)C4=CC=CN=C4)=CC=CC1)C
| 0.508084 | 4.080836 | 1.180836 | 2.380836 | 2.880836 |
S=C1N(CCCOC(C)C)C(=O)C=2C(N1)=NC=CC2
| 0.673509 | 3.435094 | 3.935094 | 3.735094 | 3.035094 |
BrC=1C(=C(C(OCC(O)=O)=NC1C)C#N)COC
| 0.887655 | 5.376554 | 5.076554 | 5.176554 | 4.476554 |
S(C1=NN2C(=N1)N=C(C=C2C)C)CC3OC=4C(OC3)=CC=CC4
| 0.688983 | 6.589827 | 5.389827 | 5.989827 | 6.289827 |
O(CC(=O)NC=1C=C2CCCC2=CC1)C(=O)C=3N(C=CC3)C
| 0.881168 | 7.811676 | 7.711676 | 7.511676 | 6.811676 |
C=1(C=CC2=C(C1)/C(/C(N2)=O)=C/C=3NC(=C(C3C)C(NCCN(CC)CC)=O)C)F
| 0.626303 | 5.863033 | 2.163033 | 5.463033 | 4.363033 |
S(=O)(=O)(N(C)C)C=1C=CC(C(=O)NC2=CC=C(C=C2)CN3CCCC3)=CC1
| 0.827493 | 7.674925 | 4.674925 | 7.274925 | 7.174925 |
S1C=2C(C(OC(=O)C=3OC=CC3)=C1C(=O)C)=CC=CC2
| 0.540696 | 3.906962 | 3.606962 | 3.406962 | 2.206962 |
O1C(=C(C(=CC1=O)C)C(=O)NC(CC)C)C
| 0.849348 | 5.993482 | 5.593482 | 5.293482 | 5.293482 |
N1(CC=2N=C(N=C(N2)N)NC=3C=CC=CC3)CC=4C(CC1)=CC=CC4
| 0.764596 | 8.545965 | 6.345965 | 6.745965 | 7.445965 |
O1CCN(C=2N(CC(O)COC3=CC=4C(C=C3)=CC=CC4)C5=C(N2)N(C(=O)NC5=O)C)CC1
| 0.446736 | 5.367364 | 2.167364 | 3.867364 | 3.667364 |
S(=O)(=O)(N(C)C)C=1C=C2N=C(SCC(=O)NCC(F)(F)F)OC2=CC1
| 0.748221 | 5.48221 | 4.38221 | 5.68221 | 5.18221 |
S(=O)(=O)(NC1=NOC(=C1)C)C=2C=CC(NC(=O)COC=3C(C(C)C)=CC=CC3)=CC2
| 0.561404 | 5.914037 | 3.214037 | 6.014037 | 4.014037 |
O=C(NC=1C(=CC=CC1)CC)C=2N=NN(C2N)CC(=O)NC=3C(=C(C=CC3)C)C
| 0.596554 | 6.365536 | 4.065536 | 5.965536 | 6.065536 |
S1C(NC=2C=C(OC)C=CC2)=NC(C3=CC=C(O)C=C3)=C1
| 0.755054 | 6.250543 | 5.550543 | 5.850543 | 5.450543 |
S(=O)(=O)(NCC=C)C=1C2=C(C=C(C(O)=C2)C(=O)O)C=CC1
| 0.72951 | 5.995096 | 5.595096 | 5.195096 | 5.495096 |
OC=1N=C(N2CCN(CC2)C)N=C(C1CC=3C=4C(C=CC3)=CC=CC4)C
| 0.788546 | 8.18546 | 5.48546 | 6.28546 | 6.58546 |
O1N=C(C2=CC(OC)=C(OC)C=C2)C=C1C(O)NC=3C=CC(=CC3)C
| 0.665307 | 6.053067 | 4.953067 | 5.453067 | 5.053067 |
O=C1C2=C(N(N=C2C)C=3N(C=4C(N3)=CC=CC4)CC5=CC=CC=C5)CC(C1)(C)C
| 0.512876 | 4.628757 | 2.028757 | 2.528757 | 4.228757 |
S1C2C(N=C(SC(C)C)N(C2=O)C3=CC=C(F)C=C3)=CC1
| 0.83267 | 6.026704 | 6.326704 | 5.426704 | 5.026704 |
S(=O)(=O)(N1CCC2(OCCO2)CC1)N3CCC(CC3)C(=O)NCC=4OC=CC4
| 0.762286 | 6.522862 | 4.922862 | 5.522862 | 6.322862 |
C1(=CC=C(C=C1)C(=O)C)S(=O)(=O)NC(NC2CCCCC2)=O
| 0.830574 | 7.305743 | 5.905743 | 7.405743 | 6.005743 |
O=C1NC(=O)N(C=2N=C(N(C21)CC(O)COC=3C(=CC=CC3)C)NCCCOC)C
| 0.413281 | 2.73281 | 1.43281 | 1.93281 | 1.23281 |
S1C(NC(=O)COC(=O)CC=2C=CSC2)=C(C=C1)C(=O)N
| 0.789026 | 6.190257 | 4.990257 | 5.190257 | 4.390257 |
O=C(N1CCN(C2=C(C(=CC=C2)C)C)CC1)CCCOC3=CC=CC=C3
| 0.741286 | 7.012857 | 5.912857 | 6.012857 | 5.812857 |
N1(C=2N=C(N=C3C2C=CC=C3)C=4C=CN=CC4)CCN(CC1)C
| 0.727494 | 5.374938 | 4.374938 | 4.874938 | 5.174938 |
ClC=1C=CC(NC(=O)CCSC=2OC(=NN2)C=3C=CN=CC3)=CC1
| 0.671141 | 6.011406 | 4.711406 | 5.311406 | 4.811406 |
S1(=O)(=O)N(CC(=O)NCCC2=CC(OC)=C(OC)C=C2)C(=O)C3=C1C=CC=C3
| 0.744244 | 6.942444 | 5.642444 | 6.042444 | 6.642444 |
S(C=1N(C(=NN1)CC=2N(C=CC2)C)CCC3=CC=CC=C3)CC(=O)N4CCCC4
| 0.536457 | 3.964568 | 4.164568 | 3.564568 | 4.564568 |
FC=1C(NC(=O)NC2=CC=C(C3=C4C(NN=C4N)=CC=C3)C=C2)=CC(=CC1)CO
| 0.36024 | 5.002399 | 0.902399 | 3.002399 | 2.502399 |
O1C(C(N(C2=C(C=CC(=C2)C)C)C(=O)CN3N=NC=4C3=CC=CC4)C(=O)NCCOC)=CC=C1
| 0.384244 | 1.442444 | 1.242444 | 1.442444 | 1.542444 |
OC1=C2C(=NC(=C1)C)C=CC(=C2)C(OCC)=O
| 0.806221 | 5.662205 | 5.362205 | 5.262205 | 5.362205 |
O1C2=C(C=3C(C=C2)=CC=CC3)C=C(C1=O)C=4OC(=NN4)C=5C=CC=CC5
| 0.345105 | 5.151053 | 1.351053 | 4.751053 | 4.351053 |
FC(F)(F)C=1C=C2N=NN(C2=CC1)C3CCN(CC3)CC=4N(N=NN4)CC5=CC=C(C=C5)C
| 0.456522 | 4.665221 | 2.665221 | 4.765221 | 4.265221 |
ClC=1C=C(NC(=O)N2CCN(CC2)CCN=C3CC(CC(=O)C3)(C)C)C=CC1Cl
| 0.758284 | 7.282845 | 5.282845 | 6.982845 | 6.282845 |
S(CC(=O)N1CCN(CC1)C(OCC)=O)C=2OC(=NN2)C3=CC(OC)=CC=C3
| 0.673194 | 5.531937 | 4.131937 | 5.531937 | 5.031937 |
BrC1=CC(Cl)=C(OCCN2C=CN=C2)C=C1
| 0.865447 | 5.454466 | 5.254466 | 5.154466 | 4.954466 |
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