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=C1N(C2CCCCCC2)CC(=O)N(C1C3=CC(OC)=C(OC)C=C3)CC4=CC=C(OC)C=C4
| 0.56785 | 4.578496 | 1.478496 | 2.878496 | 3.078496 |
O=C1N(C=C(C2=C1C=CC=C2)C(=O)NCC(=O)N3CCN(C4=CC=CC=C4)CC3)C=5C(OC)=CC=CC5
| 0.443681 | 6.936815 | 1.536815 | 4.736815 | 4.336815 |
O1C=2C(N(C(=O)C1C)CCC(=O)NCCCOC(C)C)=CC(=CC2)C
| 0.732841 | 5.628408 | 4.228408 | 5.228408 | 5.128408 |
O=C(N1CCN(CC1)CC2=CC=CC=C2)C34CC5CC(C3)CC(C4)C5
| 0.841396 | 7.913963 | 5.313963 | 7.213963 | 6.313963 |
C(C(=O)OCC#CCN(CC)CC)(C=1C=CC=CC1)(C2CCCCC2)O
| 0.60057 | 3.805703 | 3.605703 | 3.405703 | 2.905703 |
FC1=C(C(=O)NC=2C=C3C(C4=CC=CC=C4)=CNC3=NC2)C(F)=CC=C1
| 0.560157 | 6.201565 | 4.401565 | 5.601565 | 5.201565 |
O(C=1C=C(C=NC1)C=CC2=CC=NC=C2)CC(N)CC=3C=4C(NC3)=CC=CC4
| 0.513901 | 5.039012 | 2.539012 | 4.339012 | 3.939012 |
O(C=1C2=C(N=C(O)C(=C2)CCNC(=O)C3CCCCC3)C(OC)=CC1)C
| 0.828777 | 7.987773 | 6.287773 | 7.087773 | 6.687773 |
N=1C=C(N(=O)=O)C(NC2=CC=CC=C2C(N)=O)=NC1NC=3C=C(C(=C(C3)OC)OC)OC
| 0.332644 | 2.62644 | -0.87356 | -0.77356 | 0.72644 |
ClC1=CC=C(N2N=NN=C2SC=3N=CN=C4SC(=C(C34)C)C)C=C1
| 0.502911 | 3.329112 | 3.729112 | 3.129112 | 2.729112 |
O1C(=NC(=C1C)CN2CC(C(=O)NC3CCCCC3)CCC2)C4=CC(=CC=C4)C
| 0.802523 | 8.425229 | 5.625229 | 8.925229 | 8.525229 |
S(=O)(=O)(N(CC(=O)NCC1=CC=C(F)C=C1)C)C=2C3=NSN=C3C=CC2
| 0.687886 | 6.178861 | 5.578861 | 5.478861 | 5.278861 |
N=1NC(=C2C1C=3C(C2)=CC=C(C3)C#CCN(CC)CC)C4=CN=C(C=C4)C#N
| 0.559632 | 4.796316 | 1.996316 | 5.096316 | 3.696316 |
S1C2=C(C=3C1=NC=NC3N)C4=C(CC2)C=C(NC(=O)NC=5C(=CC=CC5)C)C=C4
| 0.440996 | 6.309957 | 1.909957 | 4.109957 | 5.109957 |
N1=C(SC(=C1O)CC=2C=CC(=CC2)OCCN(C3=NC=CC=C3)C)O
| 0.676575 | 5.665749 | 4.265749 | 5.565749 | 4.965749 |
S(C=1N(C2CCCCC2)C(=NN1)CC3=CC=4OCOC4C=C3)CC(=O)NC(C)(C)C
| 0.695123 | 5.551225 | 4.751225 | 5.551225 | 6.751225 |
S(C=1N(CC=2OC=CC2)C(=O)C=3C(N1)=CC(=CC3)C(OC)=O)CC(=O)NC=4C=CC(CC)=CC4
| 0.231298 | 2.512981 | -1.287019 | 1.612981 | 0.612981 |
S(=O)(=O)(N1CCN(CC1)CC(=O)NC2=CC=3OCOC3C=C2)C4=CC=C(F)C=C4
| 0.787366 | 7.673661 | 5.073661 | 7.373661 | 7.073661 |
O1C=2C=C(C(=O)N(C(C(=O)NC3CCCC3)(CC)C)CC4OCCC4)C=CC2OC1
| 0.738282 | 5.88282 | 6.38282 | 5.78282 | 4.68282 |
BrC=1C=C(C(=O)NC=2C=CC(N3CCCCC3)=CC2)C=NC1
| 0.896983 | 8.369831 | 5.369831 | 7.569831 | 7.269831 |
OC=1N(C=C(C1)C(O)NCCC2=CC=C(C=C2)C)CCCOCC
| 0.462248 | 3.022479 | 1.622479 | 2.322479 | 1.922479 |
S(CC(=O)N1C=2C(C=3C1=CC=CC3)=CC=CC2)C=4N(C)C=NN4
| 0.542802 | 5.428022 | 4.128022 | 5.328022 | 4.128022 |
N1(CCCCCC1)C=2N=C(N=C(N2)N3C=CN=C3)C4=CC=CC=C4
| 0.741922 | 6.919219 | 3.619219 | 5.819219 | 5.519219 |
S(=O)(=O)(N1CCN(CC1)C2=CC=CC=C2)C=3C=C(C=CC3)C(OCC(=O)NCC=4OC=CC4)=O
| 0.489678 | 4.896781 | 1.696781 | 4.696781 | 3.996781 |
O(C=1C=C(C=2C=C3C(NC(=O)C3)=CC2)C=NC1)CC(N)CC=4C=5C(NC4)=CC=CC5
| 0.461947 | 5.919467 | 3.419467 | 4.519467 | 4.419467 |
S(C=1N(CC2CCC(CC2)C(=O)NCC=3OC=CC3)C(=O)C4=C(N1)C=CC=C4)CC(OCC)=O
| 0.280694 | 1.906936 | -1.993064 | 0.306936 | 1.406936 |
S(=O)(=O)(N1CC(CCC1)C(=O)N2CCC(=CC2)C3=CC=CC=C3)C=4C5=NSN=C5C=CC4
| 0.586013 | 5.560126 | 4.160126 | 5.660126 | 6.260126 |
C=1C=2N=CN(C2C=CC1)C=3SC(C(N)=O)=C(OCC4=CC=CC=C4C(F)(F)F)C3
| 0.507918 | 5.379176 | 4.679176 | 3.979176 | 3.579176 |
N1=CN=C2ON=C(C2=C1N)C3=CC=C(NC(NC4=CC(=CC=C4)C(F)(F)F)=O)C=C3
| 0.453201 | 6.132014 | 2.232014 | 5.332014 | 4.732014 |
O(C=1C=C(C2=CC(C(=O)C3=CC=CC=C3)=C(N)C=C2)C=NC1)CC(N)CC=4C=5C(NC4)=CC=CC5
| 0.222393 | 3.223931 | 0.123931 | 2.923931 | 1.623931 |
O1C=2C(N(C(=O)C1C)CCC(=O)NCCC=3C=C(OC)C(OC)=CC3)=CC(=CC2)C
| 0.721516 | 7.015162 | 4.715162 | 6.815162 | 5.215162 |
C=1C2=C(C(=C3C(C(=CC(O3)=O)C)=C2)C)OC1C
| 0.55321 | 4.532101 | 4.032101 | 3.832101 | 3.232101 |
O(C1=CC(C=2C=3C(N(C2C)C4CC(C4)CN5CCCC5)=NC=NC3N)=CC=C1)CC6=CC=CC=C6
| 0.382296 | 4.922961 | 1.322961 | 2.422961 | 3.022961 |
O=C1N(C(=O)NC1(C2=CC=CC=C2)C)CC(=O)C=3C(OC)=CC=C(OC)C3
| 0.624935 | 4.849352 | 4.549352 | 4.949352 | 4.049352 |
S(C=1N(C(=NN1)C2OC=3C(OC2)=CC=CC3)C)CC=4OC(=NN4)C=5C=CC(F)=CC5
| 0.446239 | 5.262389 | 2.962389 | 5.362389 | 4.062389 |
S1C(=NC(C2=CC=C(OC)C=C2)=C1)NC(=O)CN3N=C(C=C3C)C
| 0.7725 | 6.724999 | 3.824999 | 6.524999 | 6.124999 |
FC=1C(C2=CC=3C(=NNC3NC(=O)CCC)C=C2)=CC=CC1F
| 0.756056 | 7.56056 | 6.16056 | 6.26056 | 6.16056 |
C=1(C=CC2=C(C1)C=NN2)C=3N=C4N(C3NC5CCCCC5)C=CC=N4
| 0.594342 | 6.343423 | 5.643423 | 5.143423 | 4.443423 |
S1C2=C(NC(=S)N(C2=O)CCCCC(=O)NCC=3OC=CC3)C=C1
| 0.498945 | 3.089449 | 2.389449 | 3.189449 | 2.489449 |
ClC=1C(CN2C(CCC2=O)C(=O)N3CCN(CC3)C4=CC(Cl)=CC=C4)=CC=CC1
| 0.737886 | 7.778857 | 6.078857 | 6.278857 | 6.278857 |
O1C23C(C(C1C=C2)C(=O)NCCCOC)C(=O)N(C3)CC4=CC=C(C=C4)C
| 0.582434 | 4.224339 | 3.024339 | 3.224339 | 4.024339 |
N1[C@@H]2CC[C@@H]3[C@@H]([C@]2(C=CC1=O)C)CC[C@]4([C@H]3CC[C@@H]4C(NC(C)(C)C)=O)C
| 0.735147 | 6.451467 | 4.151467 | 3.251467 | 5.651467 |
O=C1N(CCC(=O)NC=2C=CC(=CC2)C)C(=O)C=3C1=CC=NC3
| 0.876276 | 8.262763 | 7.262763 | 7.362763 | 7.062763 |
O(C1=CC=C(N2CCN(C(C3=CN=CC=C3)CNC(=O)C4CCCCC4)CC2)C=C1)C
| 0.738156 | 5.681561 | 3.281561 | 4.981561 | 5.881561 |
N1(CCN(CC=2C=C3C(C4=C(C(=NN4)C5=CSC(=C5)C#CCOCCOC)C3=O)=CC2)CC1)C
| 0.326551 | 2.465512 | 0.065512 | 2.065512 | 1.665512 |
O=C1NC(=O)N(C=2N=C(N(C21)CC3=CC=CC=C3)NCC(=O)C=4C=CC(=CC4)C)C
| 0.480102 | 5.201025 | 3.901025 | 3.801025 | 4.201025 |
O=C1N(C2CC2)C(C(=O)N(C3CCCCC3)C1)C4=CC(OC)=C(OCCC)C=C4
| 0.700394 | 5.10394 | 3.40394 | 4.80394 | 4.90394 |
BrC=1C(NC=2C(S(=O)(=O)NC)=CC=CC2)=NC(NC=3C(OC)=CC=C(N4CCN(CC4)C(=O)C)C3)=NC1
| 0.362083 | 3.620831 | 0.120831 | 2.120831 | 2.220831 |
S(C=1N(C(=O)C=2C(N1)=CC=3OCOC3C2)CC=4OC=CC4)C(C(=O)NC5=CC(OC)=CC=C5)CC
| 0.286434 | 2.964344 | -0.235656 | 1.264344 | 1.864344 |
ClC=1C(CSC2=NN3C(=C(C(=NC3=N2)C)C(O)N)C4=NC=CC=C4)=CC=CC1
| 0.38225 | 2.722504 | 1.022504 | 2.322504 | 1.022504 |
S1C2C(N=C(SCC(=O)NC3CCCCC3)N(C2=O)CC)=CC1C
| 0.8299 | 6.499 | 5.699 | 5.799 | 5.499 |
S1C=2N=CN=C(N)C2C(C(=O)NC3=CC=C(NC(=O)NC4=CC=CC=C4)C=C3)=C1
| 0.406585 | 4.96585 | 1.76585 | 3.66585 | 3.56585 |
O(C1=NNC(O)=C1C=C2C=3C(N=C2)=CC=CC3)C(C)C
| 0.898705 | 6.987048 | 7.487048 | 7.387048 | 6.287048 |
BrC=1C=C2C(C=3C=CC=CC3)=CNC2=NC1
| 0.713045 | 5.830455 | 5.330455 | 5.630455 | 4.330455 |
S1C(CNC(=O)C2=C(O)C=3C(N=C2)=C(OC)C=CC3)=CC=C1
| 0.776484 | 6.464837 | 5.964837 | 5.664837 | 5.664837 |
OC(=O)C1=C2C(NC3=C1C=CC=C3)=C(C=C2)C4CCCC4
| 0.718293 | 6.982933 | 6.182933 | 5.582933 | 5.082933 |
O=C1N(C=NC=2N(N=CC21)C(C)(C)C)CC(=O)NC=3C=CC(=CC3)C
| 0.793646 | 7.336462 | 4.836462 | 6.636462 | 6.036462 |
S1C(CN(CC(=O)NCCC(C)C)C(=O)CN2N=C(N=N2)C3=CC(OC)=C(OC)C=C3)=CC=C1
| 0.418815 | 3.188155 | 0.288155 | 3.288155 | 2.188155 |
S1C=2C(C(C=3C=C4C(NC(=C4)C)=CC3)=C1)=C(N=CC2C=5C=C(S(=O)(=O)C)C=CC5)N
| 0.398317 | 5.283171 | 1.883171 | 2.783171 | 4.183171 |
[C@]1([C@]2(N3C=4C5=C(C6=C(N5[C@@H](C1)O2)C=CC=C6)C=7C(C4C8=C3C=CC=C8)=CNC7O)C)(O)CO
| 0.30506 | 4.250603 | 0.450603 | 0.050603 | 1.750603 |
O(C=1C=2C(N(C(=O)C1)C)=CC=CC2)CCCC(=O)NC3=CC=CN=C3
| 0.702055 | 6.620546 | 4.820546 | 6.020546 | 5.820546 |
C1(Cl)=CC2=C(OCCCCOC=3N=C(C=NC3C#N)NC(N2)=O)C=C1NCC4=CN=CS4
| 0.515236 | 2.45236 | 1.15236 | 1.65236 | 3.25236 |
O1C=2C=3C(N(C(=O)C2N=C1C=4C=CC(=CC4)C)C)=CC=CC3
| 0.537317 | 5.373168 | 3.973168 | 4.273168 | 3.673168 |
O=C(N)C=1C=C(C=2C=C3C(C=4C=CC=CC4)=CNC3=NC2)C=CC1
| 0.599918 | 7.099181 | 5.499181 | 5.599181 | 5.499181 |
O1CCC(CN2N=NC(C=3C=C4C(NN=C4)=CC3)=C2)CC1
| 0.800143 | 7.001435 | 6.901435 | 6.601435 | 6.401435 |
FC=1C=CC(C(=O)NC2=CC=C(N3N=NC=C3C=4OC=CC4)C=C2)=CC1
| 0.606617 | 6.766172 | 3.766172 | 5.566172 | 5.566172 |
OS(O)(=NC=1C(=C(C=CC1)NC2=CC=C3C(=C2)C(N(C=N3)C)=O)C#N)=CCC
| 0.577125 | 5.17125 | 2.07125 | 4.37125 | 3.77125 |
S1C2=NNC(=C2C=C1C(=O)NCC3=CC(OC)=CC=C3)C4=CC=CC=C4
| 0.557527 | 5.775266 | 2.975266 | 5.175266 | 5.175266 |
OC=1N(C(O)=C2C1C3CC2C=C3)CC(=O)NC4=C5C(=CC=C4)CCCC5
| 0.741161 | 7.611614 | 5.711614 | 6.111614 | 6.111614 |
OC=1N(C(=C2C1C=CC=C2)C(=O)NC3CCCCC3)CCCOC(C)C
| 0.72836 | 5.783604 | 5.583604 | 5.083604 | 4.983604 |
S(=O)(=O)(N)C1=C2N=CC=CC2=CC=C1
| 0.755682 | 5.656815 | 4.256815 | 4.356815 | 4.456815 |
S1CC2=C(N(N=C2C1)C3=CC=C(C=C3)C)NC(=O)C=4SC=CC4
| 0.774885 | 6.648853 | 4.148853 | 5.948853 | 5.248853 |
O=C1N(C(NC2=C1C=CC=C2)C3=CC=NC=C3)C4=NC=CC=C4
| 0.789217 | 6.292174 | 6.592174 | 6.092174 | 5.192174 |
FC=1C=C(NC(=O)NC=2C=CC(C=3C4=C(ON=C4N)C(OC)=CC3)=CC2)C=C(F)C1
| 0.439009 | 5.890087 | 1.590087 | 4.090087 | 3.290087 |
O=C(N1CCCCCC1)C2=C(N(C(=C2C)C(OCC)=O)C)C
| 0.80692 | 5.169205 | 5.269205 | 4.569205 | 3.969205 |
C1(=NN=C2NN=C(C2=C1)NC(=O)CCCN(C)C)C3=C(C(=CC=C3)F)F
| 0.705536 | 7.255361 | 5.555361 | 5.655361 | 5.755361 |
S1C2=NC=NC(N)=C2C(C(=O)NC=3C=CC(NC(=O)NC=4C=C(C=C(C4)C)C)=CC3)=C1
| 0.369392 | 5.393922 | 0.693922 | 3.593922 | 2.793922 |
BrC1=C2SC3=C(N=C(OC3=O)C)C2=C(Cl)C=C1
| 0.622318 | 4.823178 | 3.623178 | 3.623178 | 2.823178 |
S1C2=NC=NC(NC3=CC(=C(C=C3)C)C)=C2C(=C1C)C
| 0.742434 | 6.924337 | 6.524337 | 6.324337 | 5.124337 |
O1N=C(C(=O)NC2=C(N(N=C2C)CC3=CC=C(C=C3)C)C)C=C1C=4OC=CC4
| 0.559296 | 5.492962 | 2.592962 | 4.492962 | 4.292962 |
FC(F)OC1=C(OC)C=C(C2=NN=C(O)C=C2)C=C1
| 0.922279 | 7.222793 | 7.022793 | 6.522793 | 6.722793 |
O1C2=C(OCC1)C=CC(NC(=O)CCNC(=O)CN3C(=O)C4=C(N=C3)C=CC=C4)=C2
| 0.636253 | 6.262527 | 3.962527 | 6.562527 | 6.262527 |
ClC=1C=C(N2CCN(S(=O)(=O)C=3C=C4OCCOC4=CC3)CC2)C(=CC1)C
| 0.781074 | 7.010738 | 4.710738 | 7.410738 | 6.610738 |
O(C1CCCCC1)C=2N=C(N=C(C2)C)C3=C(O)C=CC=C3
| 0.929232 | 8.292317 | 8.392317 | 6.892317 | 7.292317 |
N1(N=NC(C2=CC=3C(=NNC3N)C=C2)=C1C)CC4=CC=CC=C4
| 0.609182 | 5.191815 | 5.191815 | 4.691815 | 4.891815 |
BrC1=CC(NC(O)C=2ON=C(C2)C3=CC(OC)=C(OC)C=C3)=C(O)C=C1
| 0.410004 | 3.400037 | 2.400037 | 3.000037 | 2.600037 |
N1N=C(C2=C(C(=CN=C12)C#N)C3=CC=CC=C3)C
| 0.703645 | 6.036449 | 4.636449 | 4.436449 | 3.236449 |
O=C(N(C1CCCC1)CC(=O)NC2CCCC2)CCC(=O)NC3=NC=CC=C3
| 0.718432 | 6.284316 | 4.884316 | 5.184316 | 5.984316 |
S(=O)(=O)(N(CC(=O)NC=1C=CC=CC1)C)C=2C(OC)=CC=C(C2)C
| 0.868759 | 7.487594 | 6.887594 | 7.287594 | 6.787594 |
S(=O)(=O)(N1C(CCC1)C(=O)NC=2SC=3CCCCC3N2)C4=CC=C(C=C4)C
| 0.847576 | 7.775764 | 6.475764 | 8.275764 | 7.075764 |
ClC1=CC(=C(NC(=S)NNC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3)C=C1)C
| 0.376632 | 4.06632 | 1.96632 | 2.96632 | 2.66632 |
S(=O)(=O)(C1=C(OC(=O)C2CCCC2)N(N=C1C)C(C)(C)C)C3=CC=C(C=C3)C
| 0.714374 | 5.643737 | 3.543737 | 3.643737 | 3.643737 |
ClC1=C2C(=NC=3C1=CC(SC)=CC3)C(=O)NCC2
| 0.815805 | 7.45805 | 5.95805 | 6.05805 | 5.15805 |
S(=O)(=O)(N(C1=CC=C(OCC)C=C1)CC(=O)NCC2=CC=C(OC)C=C2)C3=C(ON=C3C)C
| 0.481263 | 3.712625 | 0.812625 | 3.512625 | 2.012625 |
C1(=CC(C2CC(=O)NC2)=CC=C1OC)OC3CCCC3
| 0.918549 | 7.385493 | 7.185493 | 6.785493 | 6.385493 |
FC(F)(F)C1N2N=C(C=C2NC(C1)C3=CC(OC)=CC=C3)C(=O)NCC4=CC=CN=C4
| 0.641026 | 7.210255 | 3.110255 | 5.210255 | 5.710255 |
S(=O)(=O)(N)C1=CC=C(CCNC(=O)C(CC)CC)C=C1
| 0.797677 | 6.076775 | 5.776775 | 5.476775 | 5.376775 |
S(C1=NN2C(=CC(=NC2=N1)C)C)CC(=O)C3=CC(OC)=C(OC)C=C3
| 0.495039 | 3.65039 | 2.95039 | 3.65039 | 3.35039 |
S(=O)(=O)(NCCCN)C=1C=C(C(O)=NC2=CC=C(C3=NN=C(O)C=4C3=CC=CC4)C=C2)C=CC1
| 0.172685 | 3.026848 | -0.673152 | 0.826848 | 0.526848 |
O=C1C(C(=O)C=2C1=CC=CC2)C(=O)C3=CC=CC=C3
| 0.607653 | 5.776532 | 4.876532 | 5.076532 | 4.176532 |
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