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\1C2=C(N(C(=O)/C1=C/C=3C=C(C=CC3)C)C)C=C(C(=O)N4CCOCC4)C=C2
| 0.7309 | 7.609001 | 4.609001 | 5.509001 | 5.709001 |
S(=O)(=O)(N1CCCCC1)C=2C=CC(NC(=O)CN3CCCCCC3)=CC2
| 0.853907 | 8.239073 | 5.139073 | 7.239073 | 7.839073 |
O(C[C@@H](O)/C=C/CC(OC)OC)CC1=CC=CC=C1
| 0.549253 | 2.892534 | 1.692534 | 1.892534 | 2.292534 |
S1C=2N(C(=O)C(C(=O)NCCCN3CCCC3=O)C(=O)N2)C(=C1)C
| 0.558482 | 4.284824 | 3.684824 | 3.984824 | 3.984824 |
O1[C@@H]([C@H](CN([C@@H](CO)C)C(=O)C2=C1C(N(C)C)=CC=C2)C)CN(C(=O)NC3CCCCC3)C
| 0.681858 | 4.318584 | 2.618584 | 2.718584 | 4.318584 |
O=N(=O)C=1C(N2CC=3C(CC2)=CC=CC3)=CC=C(C1)C#N
| 0.62549 | 5.154897 | 4.454897 | 4.354897 | 3.554897 |
S1C(/C=N/NC(=O)CNC(=O)C2=CC(OC)=C(OC)C(OC)=C2)=CC=C1
| 0.538466 | 3.184656 | 0.984656 | 3.284656 | 3.184656 |
S(=O)(=O)(NCC(=O)N(CC1=CC=CC=C1)CC(=O)NCC=2OC=CC2)C3=CC=CC=C3
| 0.499581 | 4.295814 | 2.395814 | 3.995814 | 3.995814 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC=2OC(=NN2)C)C=3C=CC(=CC3)C(OCC)=O
| 0.694394 | 6.343945 | 4.143945 | 5.443945 | 5.343945 |
S=C(NC1CCCC1)NC=2C=CC(OC3=CC=CC=C3)=CC2
| 0.801242 | 7.012416 | 6.312416 | 5.512416 | 5.712416 |
O=C(NC=1C=CC(=CC1)C(=O)N/N=C/C2=CC=C(N(C)C)C=C2)C3=CC=CC=C3
| 0.500277 | 5.902774 | 2.602774 | 4.302774 | 2.802774 |
O1C(CN(C2CCN(CC2)CC3=CC=C(C=C3)C)CC1C)C
| 0.853258 | 7.832576 | 6.532576 | 7.032576 | 6.532576 |
O(C1=C2N=CC(=C(NCC3=CC=CN=C3)C2=CC=C1)C(OCC)=O)C
| 0.694833 | 5.648334 | 4.648334 | 4.648334 | 4.148334 |
BrC=1C=C(C2N3C4=C(N=C3N=C(C2)C5=CC(Cl)=C(OCC)C=C5)C=CC=C4)C=CC1
| 0.316437 | 3.864367 | 0.864367 | 1.864367 | 1.964367 |
ClC=1C=CC(C2=NOC=3N=CN=C(NC4=C(COCC)C=CC=C4)C23)=CC1
| 0.494119 | 4.641188 | 1.641188 | 3.741188 | 2.941188 |
O=C(N(CC1CN(CCC1)CCC2=CC(OC)=CC=C2)CC)C=C(C)C
| 0.663401 | 6.034014 | 5.134014 | 5.034014 | 4.734014 |
O[C@@H]1CC=2[C@@](C3C(C4[C@](CC3)([C@@H](NC(=O)C(C)C)CC4)C)CC2)(CC1)C
| 0.71568 | 5.656796 | 4.156796 | 6.156796 | 4.656796 |
ClC=1C=C(NC(=O)C(N2CCN(CC2)C=3N=CC=CC3)C4=CC=CC=C4)C=CC1OC
| 0.625754 | 6.557542 | 1.957542 | 5.757542 | 5.157542 |
N1(C(=C(C=C1C)C=2N=C3N(C2)C=CC=C3)C)C4=CC=CC=C4
| 0.535129 | 4.251285 | 3.151285 | 4.551285 | 3.351285 |
O1C=2C(=C(OCC(=O)N[C@H](C(O)=O)C)C=C3OC(CCC23)(C)C)C(CC1=O)=CCC
| 0.540711 | 5.407113 | 1.707113 | 4.007113 | 3.807113 |
ON1C(C(=NC1C2=CC=CN=C2)C=3C=CC=CC3)(C)C
| 0.909397 | 7.693968 | 7.593968 | 7.493968 | 6.993968 |
O=C(NCCC)C1(N(CC1)C(=O)CC2=CC=C(C(C)C)C=C2)C
| 0.877109 | 7.171089 | 6.971089 | 7.371089 | 6.071089 |
ClC1=CC=C(S(=O)(=O)CC2=NC(=NC(Cl)=C2)C)C=C1
| 0.816414 | 5.864139 | 5.864139 | 6.164139 | 5.564139 |
S1C2=NC=NC(N3CCC(CC3)C(=O)NC=4SC5=C(N4)C=CC(=C5)C)=C2C(=C1C)C
| 0.483829 | 5.938292 | 2.438292 | 3.938292 | 3.438292 |
ClC=1C(C(=O)NCC(OCCOC2=CC=C(OC)C=C2)=O)=CC=C(Cl)C1
| 0.545479 | 3.754795 | 3.454795 | 3.654795 | 3.554795 |
ClC=1C(=CC(N/N=C/C=2SC(N3CCOCC3)=CC2)=CC1)C(O)=O
| 0.627276 | 5.572761 | 2.972761 | 5.072761 | 3.972761 |
O1C=2C=C(C(O)C3=NC(C=4C=CC=CC4)=CN3)C=CC2OC1
| 0.779163 | 7.591635 | 6.391635 | 6.891635 | 6.491635 |
FC=1C(C2N(OC=3C2=C(O)N(C3O)C4=CC=CC=C4)C5=CC=CC=C5)=CC=CC1
| 0.522467 | 4.124673 | 3.024673 | 3.924673 | 3.724673 |
O1C(C2=CC3=C(C=4C(C3)=CC=CC4)C=C2)C=5C(CC1=O)=CC(OC)=C(OC)C5
| 0.49811 | 5.481103 | 1.781103 | 4.081103 | 4.881103 |
O(C=1C=2C(C=CC1)=CC=CC2)CC(O)CN(CC(O)COC=3C(C(C)C)=CC=CC3)C(C)C
| 0.412066 | 4.220658 | 1.920658 | 3.320658 | 1.420658 |
FC(F)(F)C1=CC(CN2CC3(C2)CCN(CC3)C(=O)C4=NC=CN=C4)=CC(=C1)C(F)(F)F
| 0.645728 | 6.85728 | 3.75728 | 5.85728 | 5.45728 |
S(CC(=O)NC=1C(N(=O)=O)=CC(=C(C1)C)C)C=2SC(=NN2)N
| 0.486545 | 4.165446 | 2.965446 | 3.065446 | 2.665446 |
O1[C@@H]2[C@H]3OC(O[C@H]3O[C@@H]([C@@H]2OC1(C)C)C(=O)NC4=CC(=CC=C4)C(=O)C)(C)C
| 0.790048 | 6.900476 | 6.300476 | 5.300476 | 6.300476 |
FC(F)(F)C=1C(C(=O)NC(=O)NCCC)=CN=CC1
| 0.885285 | 6.852854 | 6.152854 | 6.052854 | 6.352854 |
O1C(CCC1)CNC(=O)COC(=O)C=2C=CC(OCC)=CC2
| 0.773488 | 5.734881 | 4.534881 | 5.534881 | 5.534881 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCCCN2C(CCCC2)C)C3=CC=C(C=C3)C
| 0.68756 | 6.375602 | 4.675602 | 6.175602 | 4.975602 |
ClC=1C(C2SCC(=O)N2)=CC=CC1
| 0.775189 | 4.751889 | 4.251889 | 4.051889 | 4.151889 |
FC(F)(F)C1=C(C=CC=C1)/C=N/NC(=O)C2=CC=3NC=NC3C=C2
| 0.570324 | 5.603238 | 4.803238 | 5.103238 | 4.803238 |
S(=O)(=O)(NCC1=CC=2OCOC2C=C1)C=3C(=NN(C3)C)C
| 0.908487 | 7.484868 | 7.184868 | 7.084868 | 6.284868 |
S1C=2CC(CCC2C(=C1NC(=O)C3=CC(OC)=C(OC)C(OC)=C3)C(O)=O)C
| 0.758164 | 6.581637 | 3.381637 | 5.881637 | 5.481637 |
ClC=1C=C(CN(C[C@H]2OC=3C(C(=O)N(C[C@@H]2C)[C@@H](CO)C)=CC(NC(=O)CN4N=NN=C4)=CC3)C)C=CC1Cl
| 0.398547 | 4.985468 | 0.285468 | 1.985468 | 3.185468 |
FC1=CC=C(N2CCN(C(=O)C3=CC(N4C(O)=C5C(C6CC5C=C6)=C4O)=CC=C3)CC2)C=C1
| 0.595157 | 6.051573 | 3.051573 | 5.151573 | 6.351573 |
ClC=1C(NC(=O)N=C2C(N(N(C2=O)C3=CC=CC=C3)C)C)=CC(Cl)=CC1
| 0.83268 | 7.226801 | 6.326801 | 6.226801 | 6.126801 |
O1C(=NC=2C1=CC=CC2)C=3C4=C(N(CCCCC)C3N)C(=O)N(N=C4N(=O)=O)CC
| 0.278603 | 1.986027 | -0.813973 | 0.286027 | 0.586027 |
S(=O)(=O)(N1CCCC1)C2=CC=C(N(C(C)C)CC(=O)N)N=C2
| 0.823998 | 5.63998 | 6.13998 | 5.33998 | 5.33998 |
S(=O)(=O)(N1CCCCC1)C2=C(ON=C2C)C
| 0.78987 | 4.498699 | 4.698699 | 5.198699 | 4.498699 |
S(=O)(=O)(N1CCCCC1)C=2SC(=NN2)NC(=O)COC=3C=C(C=CC3)C
| 0.749976 | 7.199765 | 5.299765 | 7.299765 | 6.599765 |
S(=O)(=O)(N(CC(=O)N1CCCCCC1)C2=CC=C(C(C)C)C=C2)C3=C(ON=C3C)C
| 0.687164 | 5.471644 | 5.671644 | 3.871644 | 4.871644 |
ClC1=CC=2NC(=O)C3=C(NC2C=C1)C=CC(OC)=C3
| 0.83432 | 8.243197 | 7.243197 | 6.943197 | 5.543197 |
S1N=NC(C(=O)N(C2CCCC2)C(C(=O)NC3CCCC3)C=4C(OCC)=CC=CC4)=C1
| 0.664711 | 4.247113 | 2.247113 | 4.947113 | 4.347113 |
S1C(CC(=O)N[C@H]2[C@H](OCC3=CC=CC=C3)CCC=4C2=CC=CC4)=CC=C1
| 0.677306 | 6.173061 | 6.073061 | 5.673061 | 4.573061 |
O1C=2C(C=C(C1=O)C(OCCC)=O)=CC=CC2
| 0.601763 | 4.417633 | 3.717633 | 3.417633 | 3.517633 |
S(C=1N(C(=NN1)C2=C(C=CC=C2)C)C)CC(=O)NC=3C=CC(OC)=CC3
| 0.674251 | 6.342511 | 3.742511 | 6.042511 | 4.642511 |
S(C(C(OC(C)(C)C)=O)(C)C)C=1SC(=NN1)N
| 0.67355 | 2.935501 | 3.035501 | 3.435501 | 2.435501 |
O=C(NC1CCCCC1)N(CCC[N+](C)(C)C)CC2=CC=3OCOC3C=C2
| 0.74265 | 5.526497 | 4.326497 | 4.526497 | 4.426497 |
FC=1C=C(C(=O)NCC(N2CCOCC2)C=3OC=CC3)C=CC1F
| 0.910712 | 7.907124 | 8.207124 | 7.207124 | 6.607124 |
S(=O)(=O)(N1CCCCC1)C=2C=C(NC(=O)CCOC3=C(C=CC(=C3)C)C)C(=CC2)C
| 0.714494 | 7.34494 | 5.44494 | 7.54494 | 6.54494 |
FC=1C=C(CCN2CC(CCC2=O)C(=O)NCC3CCCCC3)C=CC1
| 0.846136 | 8.161358 | 7.161358 | 7.761358 | 6.761358 |
S(CC(=O)N(CC(C)C)C1C(N(CCCC)C(=O)NC1=O)=N)C2=CC=C(N(=O)=O)C=C2
| 0.320089 | 1.30089 | 0.00089 | 1.50089 | 0.40089 |
ClC=1C=C(CNC(=O)C2=NNC(C3=C(C=C(OC)C=C3)C)=C2)C=CC1
| 0.727125 | 7.271255 | 4.871255 | 6.271255 | 6.571255 |
ClC=1C=C2S(=O)(=O)C3=C(C(=O)C2=CC1)C=CC(C(=O)NCC4CC4)=C3
| 0.762876 | 8.128761 | 6.328761 | 7.128761 | 6.328761 |
S1(=O)(=O)N(CC(=O)NC(CC2=CC=CC=C2)C)C(=O)C3=C1C=CC=C3
| 0.879518 | 7.395185 | 8.195185 | 7.795185 | 8.095185 |
ClC=1C=C(N(S(=O)(=O)C)CC(=O)O)C=CC1C
| 0.904916 | 5.949161 | 6.149161 | 5.849161 | 5.749161 |
S(=O)(=O)(C1=CN(C=2C(C1=O)=CC(OCC)=CC2)CC3=C(C=CC(=C3)C)C)C4=CC=C(OCC)C=C4
| 0.334521 | 2.345211 | 0.345211 | 1.645211 | 1.045211 |
O=C1N(N=C(C=2C(O)=CC=CC2)C)C(NC3=C1C=CC=C3)C4=CC=CC=C4
| 0.683717 | 6.937166 | 6.537166 | 5.037166 | 4.937166 |
S(=O)(=O)(N1CCN(CC1)C(=O)COC(=O)C=2OC3=C(C2C)C=C(OC)C=C3)C4=CC=C(C=C4)C
| 0.493341 | 5.933406 | 2.433406 | 5.233406 | 2.733406 |
O1C2=C(OC1)C=CC(=C2)C=3OC(=NN3)C4=CC(N(=O)=O)=CC=C4
| 0.540899 | 5.608989 | 4.308989 | 5.008989 | 4.508989 |
O=C1C2=C(C3=C1C=CC=C3)C(=CC=C2)C(=O)NC=4N=C(C=CC4)C
| 0.611095 | 6.41095 | 5.61095 | 6.81095 | 6.11095 |
O1C(=NC=2C1=CC=CC2)C3=CC=C(NC(=O)CN4C(=O)C=5C(C4=O)=CC=CC5)C=C3
| 0.529894 | 7.198936 | 3.498936 | 5.398936 | 5.798936 |
S(C1=CC=C(C2C3C(N(C(=N)C2C#N)C4=CC=CC=C4)=CCCC3=O)C=C1)C
| 0.753321 | 4.73321 | 3.03321 | 3.73321 | 4.93321 |
FC1=CC=C(N2CCN(CC2)C3=CC=C(C=C3)C#N)C=C1
| 0.84735 | 6.773503 | 6.473503 | 6.373503 | 6.073503 |
ClC=1C=C(C=2ON=C(N2)C=3C=CC(=CC3)C(=O)N)C=CC1
| 0.805067 | 7.650672 | 7.050672 | 7.050672 | 6.650672 |
O1C(C=2C(N(=O)=O)=CC=CC2)=CC=C1/C=N/N3C=NN=C3
| 0.415351 | 3.553514 | 2.053514 | 2.253514 | 1.953514 |
S(=O)(=O)(N1CCC(CC1)C(=O)N(C2=CC=C(OCC)C=C2)C)C=3C(=NOC3/C=C/C4=CC=C(C=C4)C)C
| 0.415958 | 5.359583 | 2.159583 | 3.159583 | 2.459583 |
S(=O)(=O)(NCC=1N=C(SC1)C=2SC=CC2)C3=CC=C(C=C3)C
| 0.763827 | 6.938273 | 5.538273 | 5.838273 | 5.638273 |
S1C=2C(N(C=3C1=CC=CC3)C(=O)CSC=4N(C(=NN4)CNC(=O)C=5OC=CC5)CC=C)=CC=CC2
| 0.269758 | 2.89758 | 0.19758 | 2.49758 | 2.49758 |
ClC1=CC=2C=C(OC2C=C1)C=3N(C(SCC(=O)N4CCN(CC4)C5=CC=CC=C5)=NN3)CC
| 0.368203 | 2.982035 | 1.482035 | 4.282035 | 2.782035 |
S1C(C2NC(=S)N=C(C2C(=O)NC)C)=CC=C1
| 0.798502 | 4.885024 | 4.885024 | 4.185024 | 3.685024 |
BrC=1C=CC(NC(=O)CCN(CC2=CC=CC=C2)C)=CC1
| 0.859355 | 7.09355 | 6.39355 | 6.19355 | 6.49355 |
S1C(=NN2C1=NC(CC2=O)=COC(=O)C3=CC=4OCOC4C=C3)CCCC
| 0.56905 | 5.390503 | 3.590503 | 5.390503 | 4.390503 |
ClC1=C(C=C(NC(OCCCC)=O)C(OC)=C1)C
| 0.823441 | 5.53441 | 5.33441 | 5.03441 | 4.73441 |
ClC1=CC(NC(=O)/C=C/C=2OC=CC2)=C(C=C1)C(=O)O
| 0.847237 | 6.972369 | 6.372369 | 6.372369 | 6.072369 |
FC1=CC=C(C2(O)CC3N(C(C2)CC3)CC(=O)N4CC(CCC4)C)C=C1
| 0.901396 | 7.813957 | 7.013957 | 7.313957 | 7.013957 |
OC1=NC(N/N=C(/C2CC2)\C)=NC(=C1)C
| 0.582852 | 3.32852 | 2.72852 | 2.42852 | 2.82852 |
ClC=1N=C(N=C2C3=C(C=4CCCC4N=C3SC21)C5=CC=C(OC)C=C5)C
| 0.438037 | 3.380375 | 0.480375 | 0.480375 | 1.780375 |
O=C(C(C1=CC=CC=C1)C2=CC=CC=C2)C=3C=CC=CC3
| 0.629006 | 4.990061 | 5.290061 | 4.290061 | 4.690061 |
S1C=2C=3C(OCC2C=C1C(=O)NC4=C(N5CCN(CC5)C)C=CC=C4)=CC=CC3C
| 0.672875 | 7.428746 | 3.728746 | 5.428746 | 5.928746 |
S1C2=C(CCCC2)C3=C1N=CN=C3SCC4=CC=C(F)C=C4
| 0.499004 | 4.290039 | 3.690039 | 2.990039 | 2.890039 |
O=C1C[C@]2(C3[C@](N([C@@H](CC2)C=4C3=CC=CC4)C(OC)=O)(C1)C)C
| 0.731365 | 5.613654 | 5.713654 | 4.413654 | 4.313654 |
O=C(N1C(N2C(=NC=3C2=CC=CC3)C4=C1C=CC=C4)C)C
| 0.629541 | 6.695406 | 6.095406 | 6.895406 | 4.595406 |
S(CC(=O)NC=1C=CC(OCC)=CC1)C=2OC(=NN2)COC3=C(C=CC=C3C)C
| 0.520512 | 4.50512 | 3.40512 | 4.10512 | 3.80512 |
S1C(N2CCN(CC2)C(=O)C=3C=CC=CC3)=NC(=C1)C4=CC=C(OC)C=C4
| 0.692063 | 6.320627 | 3.820627 | 5.320627 | 5.120627 |
S(C=1N(C(C2=CC=CC=C2)=CN1)C(=O)C=3C=CC=CC3)CC(=O)NC=4C=CC(=CC4)C
| 0.425466 | 3.65466 | 2.55466 | 3.65466 | 1.95466 |
ClC1=CC(=C(OCCCC(=O)NCC=2SC=CC2)C=C1)C
| 0.775994 | 5.959942 | 5.159942 | 4.959942 | 4.759942 |
ClC=1C=C(C2=NNC(=C2)C(=O)N=C3C(OC)C=CC(OC)=C3)C(O)=CC1
| 0.857708 | 7.777081 | 6.277081 | 6.677081 | 6.477081 |
S(=O)(=O)(NC=1SC=CN1)C=2C=CC(NC(=O)C3=NN(C=4C=C(C=CC4)C)C=CC3=O)=CC2
| 0.449303 | 5.79303 | 2.09303 | 5.29303 | 3.89303 |
ClC=1C=C(NC(=O)C(=O)NC2CCCCCC2)C(OC)=CC1
| 0.662786 | 5.127863 | 4.227863 | 4.327863 | 4.327863 |
S(=O)(=O)(NCCC(=O)NCCCSC1=CC=CC=C1)C2=CC=C(C=C2)C
| 0.481477 | 3.414766 | 2.814766 | 3.214766 | 2.714766 |
ClC=1C(NC(O)C2=CN(C(O)=C2)C3=CC=CC=C3)=CC(Cl)=CC1
| 0.603921 | 5.139212 | 5.039212 | 4.739212 | 4.439212 |
S1C2=NC(=C(C(=C2C=3N=NN=C(O)C13)C4=CC=C(OC)C=C4)C(=O)C)C
| 0.553861 | 3.538607 | 1.538607 | 1.638607 | 2.838607 |
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