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(C(=O)C=1NC(=C(C1C)C(=O)NC2=CC=C(C=C2)C(OCC)=O)C)CC
| 0.772743 | 6.327428 | 3.927428 | 5.727428 | 5.227428 |
N12N=NN=C1C3=C(N=C2C=4C=CN=CC4)C=CC=C3
| 0.512842 | 5.128422 | 4.128422 | 3.928422 | 2.728422 |
O1C=2C=C(CN3N=NN=C3CN4CCC=5C(C4)=CC=CC5)C=CC2OC1
| 0.717867 | 7.778675 | 6.278675 | 7.078675 | 6.578675 |
ClC=1C=C(N2C(O)=C(N3CCC(CC3)C(=O)N4CCCC4)C=C2O)C=CC1
| 0.843907 | 8.439075 | 5.839075 | 7.539075 | 7.539075 |
C=12C(=C3C(C=CC=C3)=CC(C1SC=C2)=O)C4CCN(CC4)C
| 0.670461 | 5.304608 | 5.304608 | 4.104608 | 4.604608 |
S(C=1N=C(O)C(=NN1)C=2C=CC=CC2)CC(OCCCCC)=O
| 0.451202 | 2.71202 | 2.51202 | 2.31202 | 1.61202 |
S1C2=C3C(C(=O)NC3=CC=C2N=C1)=CNC4=CC=C(S(=O)(=O)NC=5N=CC=CC5)C=C4
| 0.398464 | 4.784641 | 1.484641 | 4.784641 | 2.384641 |
O(C=1N=C(N2CCCCC2)N=C(N3N=NC(=C3)C4=CC=CC=C4)N1)CC
| 0.698298 | 6.68298 | 3.38298 | 5.98298 | 6.38298 |
O(CC(=O)C=1NC(=C(C1C)C(=O)C)C)C2=CC=C(C=C2)C#N
| 0.859741 | 7.397408 | 6.797408 | 6.697408 | 6.297408 |
O1C=2C(C(CC1=O)=CN(CC(=O)NC3=CC=4OCCOC4C=C3)CC)=CC(=C(C2)C)C
| 0.585104 | 6.551038 | 3.751038 | 5.651038 | 5.351038 |
S(CC(OCCCC)=O)CC(=O)NC1=NOC(=C1)C
| 0.5812 | 2.911996 | 2.511996 | 2.811996 | 2.511996 |
C1=C(C=C2C(C=3CCN4[C@@H](C3N2)C[C@H]5[C@@H](C4)C[C@@H](OC(C6=CC(=C(C(=C6)OC)OC)OC)=O)[C@H](OC)[C@H]5C(OC)=O)=C1)OC
| 0.373567 | 2.335667 | 0.735667 | 0.635667 | 1.635667 |
S1C(NC(=O)COC(=O)C=2SC=CC2)=C(C(C=3OC(=CC3)C)=C1)C(OCC)=O
| 0.572264 | 3.822638 | 2.222638 | 3.922638 | 3.422638 |
OC1=C2C(NC(=C2C)C(OCCC)O)=CC(C3=CC(OC)=C(OC)C(OC)=C3)=C1
| 0.487684 | 3.876838 | 0.376838 | 2.776838 | 3.276838 |
O(C(=O)C(CC)(CC)C1=CC=CC=C1)CCOCCN(CC)CC
| 0.431668 | 1.916682 | 1.316682 | 0.416682 | 0.916682 |
O1C=2C=C(N/C=C/3\C4=C(C(=O)N(C3=O)C=5N=C(C=CC5)C)C=CC=C4)C=CC2OC1
| 0.533606 | 6.736057 | 3.236057 | 5.836057 | 6.236057 |
O(C=1C(NC(=O)NC=2C=C3OCOC3=CC2)=CC(C(C)(C)C)=CC1)C
| 0.869157 | 8.491572 | 5.591572 | 7.491572 | 6.691572 |
O1N=C(C(=C1C)COC=2C=CC(C(OCC(=O)NC3=CC(OC)=C(OC)C=C3)=O)=CC2)C
| 0.50204 | 4.7204 | 1.5204 | 4.7204 | 3.5204 |
N1(C(=CC=C1)/C=N/N2C=NN=C2)C3=CC=CC=C3
| 0.65357 | 4.635696 | 4.335696 | 3.935696 | 3.435696 |
O1C(CCC1)CNC(=O)C2C(N(C(=O)C3=C2C=CC=C3)C)C=4C=5C(NC4)=CC=CC5
| 0.701416 | 6.714158 | 3.714158 | 5.314158 | 5.514158 |
S1C(NC(=O)C23C(C(C(C2)CC3)(C)C)=C)=NC=C1
| 0.829246 | 5.692464 | 6.492464 | 5.692464 | 4.792464 |
O(C(C=1C=CN=CC1)C(=O)NC2CCCC2)C(=O)C3=CC=4C(OC3)=CC=CC4
| 0.808723 | 7.687231 | 6.287231 | 6.987231 | 7.887231 |
S=C1N(/C(=N\C2=CC=C(OC)C=C2)/C(/N1C(=O)C=3C=CC(OC)=CC3)=N\C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5
| 0.222177 | 2.02177 | -2.77823 | -1.77823 | -0.57823 |
O=C1C2=C(N=C(N=C2)NC=3C=CC(OC)=CC3)CC(C1)C4=CC=C(C=C4)C
| 0.745481 | 7.854813 | 5.654813 | 6.354813 | 5.854813 |
O=C(NCCCN1CCN(CC1)C)C2=C3C(=NC(NC=4C=C(OC)C(OC)=CC4)=C2)C=CC=C3
| 0.471258 | 4.112578 | 0.912578 | 4.212578 | 3.712578 |
S(=O)(=O)(N1C(CC=2C(C1)=CC=CC2)C(=O)NC=3SC(=NN3)CC)C4=CC=C(C=C4)C
| 0.655263 | 6.252629 | 2.452629 | 5.352629 | 5.952629 |
N=1C(=C(C2=CC=NC=C2)NC1C=3C=CC(=CC3)F)C4=CC=C(C=C4)F
| 0.567636 | 5.276362 | 5.076362 | 5.276362 | 4.676362 |
ClC1=CC=C(N2C(=NN=C2SC(C(=O)NC3=CC=4OCOC4C=C3)C)C(N(C)C)C)C=C1
| 0.509356 | 5.19356 | 1.19356 | 2.69356 | 2.99356 |
OC1=NC=2C(C=C1CN(CC=3N(N=NN3)CCC4=CC=CC=C4)CCCO)=CC(OCC)=CC2
| 0.330752 | 2.207519 | -0.192481 | 1.407519 | 2.007519 |
S1C2=NC=NC(NC=3C=CC(=CC3)C)=C2C(=C1C)C
| 0.750782 | 6.507816 | 6.007816 | 5.707816 | 4.507816 |
ClC=1C=C(S(=O)(=O)N2CC(CCC2)C(=O)NC3=CC=CN=C3)C=CC1OC
| 0.819748 | 6.79748 | 6.29748 | 6.69748 | 6.79748 |
C=1C=C2C(=CC1)C(C3=C(C2=O)C=C(C=C3)N)=O
| 0.593132 | 5.231316 | 3.931316 | 4.831316 | 4.331316 |
O=C(NCC1=NC=CC=C1)/C(=N/O)/C2=CC=CC=C2
| 0.494533 | 3.545332 | 2.745332 | 2.945332 | 2.345332 |
O1C(=NN=C1C=2C=CC=CC2)C3=CC=C(NC(=O)CC4=CC=C(OC)C=C4)C=C3
| 0.525088 | 6.250875 | 3.250875 | 5.750875 | 5.150875 |
SC=1N(C(=NN1)C2=CC(OC)=C(OC)C=C2)CC=C
| 0.673411 | 3.434109 | 3.534109 | 3.834109 | 3.934109 |
ClC1=CC=C(SC(C(=O)C=2NC(=C(C2C)C(OCC)=O)C)C)C=C1
| 0.452405 | 2.924053 | 1.424053 | 2.424053 | 1.924053 |
S(C=1N(C2=C(C=CC=C2C)C)C(=O)C3=C(N1)C=CC=C3)CC(=O)NCC=4OC=CC4
| 0.377525 | 3.275247 | 0.875247 | 2.475247 | 3.175247 |
OC=1N2C(=NC=3C2=CC=CC3)C(=C(C1CCC(OCC)=O)C)C#N
| 0.745927 | 5.859275 | 3.959275 | 5.359275 | 4.459275 |
ClC=1C=CC(C=2N(C(SCC(=O)C3=C(N(C(=C3)C)CC4OCCC4)C)=NN2)C)=CC1
| 0.389869 | 3.298691 | 0.898691 | 3.198691 | 2.198691 |
O1C(C=2N(CC3=CC=CN=C3)C(O)=C(O)C2C(=O)C4=CC(OC)=C(OC)C=C4)=CC=C1
| 0.437399 | 2.273994 | 0.273994 | 0.973994 | 2.473994 |
O(C(=O)C=1C2=NC=3C(N=C2N(C1N)CCOC)=CC=CC3)CCCCC
| 0.492221 | 2.822207 | 2.122207 | 2.922207 | 1.622207 |
C=1(C(N)=CC(OC)=C(C(=O)NC2CCN(CC2)CC3=CC=CC=C3)C1)Cl
| 0.788745 | 7.38745 | 5.38745 | 5.68745 | 6.18745 |
O=C(C=1C2=C(NC1)C=CC=C2)C(OC)NC3CCCC3
| 0.64978 | 4.597796 | 4.597796 | 4.197796 | 4.097796 |
BrC1=CC(C(=O)N/N=C/C2=CC(OC=3C(N(=O)=O)=CC(N(=O)=O)=CC3)=CC=C2)=CN=C1
| 0.298489 | 3.184892 | -0.215108 | 2.684892 | 2.684892 |
O(C1=CC=CC=C1)CCC(=O)NC=2C=CC=CC2
| 0.873125 | 7.031253 | 6.631253 | 6.031253 | 6.331253 |
O=C1N(C(=O)NC2=C1C=CC(=C2)C(=O)NCCN3CCCC3)CCC4=CC=CC=C4
| 0.625977 | 6.459771 | 3.559771 | 6.159771 | 5.059771 |
S1C(N2CCC(CC2)C(=O)N3CCC(CC3)C(OCC)=O)=NC4=C1C=C(OC)C=C4
| 0.676557 | 5.165573 | 3.165573 | 4.065573 | 5.065573 |
S1C2=C(CC(OC2)(C)C)C3=C1N=C(N4C3=NN=C4SC)N5N=C(C=C5C)C
| 0.477815 | 3.578153 | 1.878153 | 1.078153 | 3.978153 |
O(CCCC)C(=O)C=1C(=CC=CC1)C(OCC2=CC=CC=C2)=O
| 0.572576 | 3.62576 | 4.02576 | 3.32576 | 3.02576 |
S1C=2N(C(=C1C(=O)N3CC(CCC3)C(OCC)=O)C)C=C(N2)C4=CC=C(OC)C=C4
| 0.579384 | 5.493835 | 2.193835 | 2.993835 | 4.393835 |
S1C2=C(CC(OC2)(C)C)C3=C1N=C(SC(C)C)N=C3SCC(=O)NCC=4OC=CC4
| 0.298564 | 1.485639 | -1.014361 | 0.585639 | 1.085639 |
S(C=1N(C2=CC=CC=C2)C=NN1)CC(=O)NC=3C=CC(N4CCOCC4)=CC3
| 0.647349 | 5.97349 | 3.67349 | 5.97349 | 5.17349 |
C(=C/C1=CC=NC=C1)\C2=CC=C(C=C2)OC
| 0.776994 | 6.169937 | 4.969937 | 4.869937 | 4.969937 |
S(C=1OC=2C(N1)=CC=CC2)CC(=O)NC(=O)NCC3=CC=CC=C3
| 0.697152 | 6.571525 | 5.071525 | 5.971525 | 5.871525 |
ClC1=C(C(=O)NC2=CC(OC)=C(NC(=O)C=3OC=CC3)C=C2)C=CC=C1
| 0.695042 | 6.850422 | 3.250422 | 5.750422 | 5.950422 |
ClC=1C(N2N=NC(=C2)CO)=C(OC1O)NC(=O)C=3C=CC=CC3
| 0.67184 | 5.418405 | 5.118405 | 4.718405 | 4.018405 |
S(C=1N=C2N=C(C(C(C2=C(O)N1)C3=CC=CN=C3)C(OC)=O)C)CC
| 0.509624 | 2.696237 | 2.596237 | 0.896237 | 1.796237 |
ClC1=CC(NC(=O)NCCC2=CC=C(S(=O)(=O)N)C=C2)=CC=C1Cl
| 0.733957 | 7.13957 | 5.33957 | 6.03957 | 5.93957 |
S(=O)(=O)(N1CCOCC1)C2=CC=C(OCC(=O)NC=3C=CC(=CC3)C)C=C2
| 0.815865 | 7.858651 | 5.758651 | 7.758651 | 6.658651 |
O(C(=O)/C(=C/1\N(C=2C(C=C1)=CC=CC2)CC)/C#N)CC
| 0.480303 | 2.703032 | 2.403032 | 2.203032 | 1.203032 |
S1C(C2C3C(N(C(=N)C2C#N)C4=CC=C(F)C=C4)=CC(CC3=O)(C)C)=CC=C1
| 0.771071 | 6.710707 | 3.910707 | 3.810707 | 5.410707 |
BrC=1C(=NN(C1)CC)C(=O)NC2=CC(Cl)=C(F)C=C2
| 0.920708 | 7.107078 | 7.707078 | 6.707078 | 6.807078 |
O=C1N(C(=O)N(C=2N=C(N(C21)CCC)CN(CC3=CC=CC=C3)C)C)C
| 0.671739 | 5.717391 | 4.417391 | 3.617391 | 4.117391 |
S1C=2N=C(SCC(=O)NCC=3OC=CC3)N(C(=O)C2C4=C1CSC(C4)(C)C)C5=CC=C(C=C5)C
| 0.278713 | 1.687128 | -1.212872 | 0.287128 | 2.087128 |
OC1CCN(C2=NC=NC=3NC=C(C23)C=4C=CC=CC4)CC1
| 0.762226 | 5.822255 | 6.622255 | 4.822255 | 4.922255 |
N1(N=C(C=C1C)C)C2=NC(NCC)=NC(=N2)NCC
| 0.849411 | 5.894111 | 5.794111 | 6.194111 | 5.394111 |
FC=1C=CC(C=2OC(NCC=3C=4OCOC4C=CC3)=C(N2)C#N)=CC1
| 0.781862 | 7.218617 | 6.618617 | 6.718617 | 6.118617 |
S1C2=C(N(C(=C2)C(OCC)=O)CCCN3C(=O)C=4C(C3=O)=CC=CC4)C=C1C
| 0.468459 | 3.18459 | 3.38459 | 3.48459 | 3.18459 |
S(=O)(=O)(NC1=CC=2N=CN(C2C=C1)C=3C(OC)=CC=CC3)C4=CC=CC=C4
| 0.571841 | 5.518413 | 4.318413 | 4.518413 | 5.218413 |
O1C=2C(OC1)=CC=C(C2)CNC(=O)C3N(C(=O)NC4=C(OC)C=CC=C4)CCC3
| 0.809909 | 7.99909 | 5.39909 | 7.49909 | 6.69909 |
S1C=C(N=C1N)C2=CC=C(N3N=NC=C3C(C)(C)C)C=C2
| 0.78815 | 5.981501 | 5.181501 | 5.681501 | 5.081501 |
O1C(CN(CC2=CC=3C(N=C2O)=CC(=CC3C)C)C(=O)NCC4=CC=CC=C4)=CC=C1
| 0.461231 | 4.812309 | 1.512309 | 4.012309 | 3.912309 |
S1C(N2CCN(CC2)C(C=3C(OC)=CC=CC3)C=4N(N=NN4)CC5=CC=CC=C5)=NC=6C1=CC=CC6
| 0.332844 | 2.928435 | -0.271565 | 1.328435 | 2.228435 |
O1C2=C(C=3C(C1=O)CCCC3)C(OC(C(OCC)=O)C)=CC(=C2)C
| 0.625079 | 5.650792 | 3.850792 | 5.050792 | 3.850792 |
BrC=1N(C2=C(N(C(=O)NC2=O)C)N1)CCSC=3SC=C(N3)C
| 0.530954 | 2.809545 | 2.709545 | 3.209545 | 2.109545 |
O(CC(=O)C=1NC(=C(C1C)C(=O)C)C)C2=CC(=CC(=C2)C)C
| 0.856105 | 7.56105 | 7.06105 | 7.26105 | 6.66105 |
ClC1=CC=C(S(=O)(=O)NCC(N2CCNCC2)C3=CC=CC=C3)C=C1
| 0.807826 | 6.678262 | 7.078262 | 6.978262 | 5.878262 |
S1C(NC(=O)C(C(F)(F)F)C(F)(F)F)=NN=C1SCC
| 0.519351 | 2.693509 | 2.493509 | 2.393509 | 1.793509 |
S1C=2N=C(N=C(NCC3=CC=C(F)C=C3)C2C(=C1C(OCC)=O)C)CC(OC)=O
| 0.587029 | 4.970293 | 3.170293 | 4.070293 | 4.370293 |
ClC=1C(S(=O)(=O)NC2=C3OC(CC3=C(C=C2)C)(C)C)=CC=CC1
| 0.902747 | 8.527472 | 8.127472 | 8.627472 | 8.527472 |
O1N=C(N=C1C2=C3C(=CC=C2)C=CC=C3)C=4C=CN=CC4
| 0.554565 | 5.945654 | 4.545654 | 4.845654 | 4.545654 |
ClC=1SC(C=2OC(SCC(=O)N3CC(CC(C3)C)C)=NN2)=CC1
| 0.758618 | 6.486178 | 5.086178 | 6.086178 | 5.986178 |
O1N=C(C=C1C2=CC=C(OCC)C=C2)CCCC(=O)NC3=CC(OC)=CC=C3
| 0.581863 | 5.618634 | 3.718634 | 5.018634 | 4.118634 |
C=1C=C(C=CC1C(=O)O)NC(C)=O
| 0.719503 | 3.895027 | 3.795027 | 3.395027 | 3.695027 |
S(C=1N=C(NN1)C2=CC=CC=C2)CC3=NC(=NC(=N3)N)NC4=CC=C(OC)C=C4
| 0.396056 | 4.260557 | 1.560557 | 4.360557 | 3.960557 |
C1CC(=O)CC2=CC[C@@H]3[C@@H]([C@]21C)[C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(O)C=O
| 0.514109 | 3.141086 | 3.041086 | 0.941086 | 2.041086 |
O1N=C(N=C1C2=CC(OC)=C(OC)C(OC)=C2)C3=C(OC)C=CC=C3
| 0.678961 | 5.089607 | 3.789607 | 5.089607 | 5.189607 |
S(=O)(=O)(N1C(CC=2C(C1)=CC=CC2)C(=O)NC=3SC=CN3)C4=CC=C(F)C=C4
| 0.707744 | 6.777438 | 4.377438 | 5.477438 | 5.477438 |
ClC=1C=CC(C=2OC(NC)=C(N2)C#N)=CC1
| 0.866436 | 5.964357 | 5.564357 | 5.264357 | 5.164357 |
S1C(=O)C(N(CC)C1=S)=C2C=C(N(C(=C2)C)CC=3OC=CC3)C
| 0.607294 | 4.072939 | 3.372939 | 3.272939 | 2.872939 |
OC(C=1C=CC(O)=CC1)C(NCCC=2C=CC(O)=CC2)C
| 0.657903 | 5.17903 | 4.87903 | 4.37903 | 4.27903 |
O(C=1C(C2NC(=O)N=C(C2C(=O)NC3=C(OCC)C=CC=C3)C)=CC=CC1OC)C
| 0.725652 | 5.456517 | 4.556517 | 3.956517 | 4.456517 |
ClC=1C(CN2C(CCC2=O)C(=O)NCCCN(C3=CC=CC=C3)C)=CC=CC1
| 0.691295 | 6.512945 | 4.912945 | 5.712945 | 5.112945 |
ClC=1C=CC(C(=O)NC(NC=2SC=C(N2)C)(C(F)(F)F)C(OC)=O)=CC1
| 0.586412 | 3.564119 | 3.664119 | 4.064119 | 2.964119 |
OC=1N(C(O)=C2C1C3CC2C=C3)CC(=O)NC4=CC=5OCCOC5C=C4
| 0.736474 | 7.464737 | 6.264737 | 6.864737 | 5.864737 |
O=C(NC1=NN(C2=NC=3C(C=C21)=CC=CC3)CCC)CC(C)C
| 0.775149 | 6.751492 | 5.851492 | 6.351492 | 5.551492 |
S1/C(/N(CC2=CC=3OCOC3C=C2)C(=O)C=C1C(OC)=O)=N\C4=CC=CC=C4
| 0.633821 | 5.138211 | 2.638211 | 3.538211 | 4.138211 |
S1C=2N(N=C1C=3SC=CC3)C(=NN2)C4OC=5C(OC4)=CC=CC5
| 0.558431 | 4.784313 | 3.684313 | 4.184313 | 3.484313 |
BrC=1OC(C(OCC(=O)NC=2C=C(S(=O)(=O)N(C)C)C=CC2)=O)=CC1
| 0.702638 | 6.026385 | 5.026385 | 5.726385 | 4.126385 |
S(=O)(=O)(N(C=1C=C2OCOC2=CC1)CC(=O)N(C)C)C
| 0.797532 | 4.57532 | 5.37532 | 4.77532 | 4.07532 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.