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(NC(C1=CC(OC)=CC=C1)C)C2=C(NCCCN)C=C(C=3C=CN=CC3)C=C2
| 0.469047 | 4.390474 | 0.790474 | 2.890474 | 2.390474 |
S1C2=C(C(C=3C=C4OCOC4=CC3)=C1)C(=NC=C2C=CC(=O)NC)N
| 0.706965 | 6.469645 | 3.769645 | 6.269645 | 5.569645 |
O=C1N(C=2C3=C1C=CC=C3C=CC2)C(=O)C=4OC=CC4
| 0.633186 | 5.431858 | 5.831858 | 5.331858 | 3.731858 |
S1C=C(N=C1NC(=O)C)C2=CC(OC)=C(OC)C=C2
| 0.933852 | 6.938515 | 6.538515 | 6.938515 | 6.138515 |
ClC1=CC=C(C2(O)CCN(C3=C(O)N(C(O)=C3)C=4C=CC(=CC4)C(OCC)=O)CC2)C=C1
| 0.497763 | 4.577626 | 1.877626 | 4.477626 | 3.977626 |
O=C1NC(=O)N(C=2N=C(N(C21)CCCC3=CC=CC=C3)CN4CCN(CC4)C5=CC=C(OC)C=C5)C
| 0.409831 | 3.998306 | 0.698306 | 3.398306 | 3.798306 |
N1(CC2=NC(=NC(=N2)N)NC=3C(=CC=CC3)C)CCN(C=4N=CC=CC4)CC1
| 0.699755 | 7.597547 | 4.397547 | 6.797547 | 5.897547 |
S(C=1N2C(N(CCC)C(=O)C3=C2C=CC=C3)=NN1)CC(=O)NCC=4SC=CC4
| 0.471296 | 4.112963 | 1.612963 | 3.612963 | 3.012963 |
N1(C=2C(N=C1NCC3=CC=C(N(C)C)C=C3)=CC=CC2)CC=C
| 0.70117 | 5.611703 | 4.811703 | 5.611703 | 5.711703 |
O1N=C(C=2C=CC3=C(C12)C=CC(OC)=C3)C(O)N4CCC=5C(C4)=CC=CC5
| 0.597501 | 6.87501 | 3.67501 | 5.67501 | 5.67501 |
C1(=C(C=CC(=C1)CCNC(CCC=2C=CC(=CC2)O)C)O)O
| 0.593335 | 4.733349 | 4.233349 | 3.833349 | 3.933349 |
O=C1N(C(=O)N(C(=O)C12CC3=C(N(C2)C)C=CC=4C3=CC=CC4)C)C
| 0.688739 | 5.887387 | 6.487387 | 4.387387 | 5.087387 |
S(CC=1N=C(OC1C)C2=C(C=CC=C2)C)CC(=O)NCC3N(CCC3)CC
| 0.746701 | 6.767006 | 5.067006 | 5.867006 | 6.667006 |
N1(N=C(C=2C=CC=CC2)C=C1C#N)C3=CC=CC=C3
| 0.693864 | 5.638636 | 5.438636 | 5.238636 | 4.538636 |
ClC1=CC=C(S(=O)(=O)CCC(=O)N2CCN(C=3C(F)=CC=CC3)CC2)C=C1
| 0.759942 | 7.099423 | 5.899423 | 6.499423 | 5.699423 |
S(C=1N(CC)C(=NN1)COC=2C=C(C=CC2)C)CC(=O)NC=3C=C(C=CC3)C(=O)O
| 0.503448 | 4.834476 | 2.134476 | 4.634476 | 3.734476 |
S1C(C2=C(C(SCC(=O)NCCC=3C=C(OC)C(OC)=CC3)=NC(N)=C2C#N)C#N)=CC=C1
| 0.444653 | 3.246534 | 0.446534 | 2.746534 | 2.446534 |
C1(=NC=2C=CC=CC2S1)SCCC(O)=O
| 0.833436 | 5.134363 | 4.834363 | 4.834363 | 4.834363 |
S1C2=NC=3C(C=C2C(N)=C1C(=O)NCC=4OC=CC4)=CC=C(OC)C3
| 0.585291 | 5.152915 | 2.052915 | 5.152915 | 3.652915 |
S1C(=NC(C2=CC=CC=C2)=C1)NC(=O)CC=3SC=CC3
| 0.789428 | 7.394276 | 5.894276 | 6.194276 | 6.494276 |
C1=C(C(=C2C=[N+]3C(=CC2=C1)C4=C(CC3)C=C(C(=C4)OC)OC)OC)OC
| 0.675155 | 6.051545 | 3.751545 | 4.351545 | 4.351545 |
FC=1C(CC2=C(O)N3N=CC(=C3N=C2C)C(=O)NCC=4C=C5OCOC5=CC4)=CC=CC1
| 0.500937 | 5.609369 | 2.509369 | 5.609369 | 5.009369 |
O=C(N[C@@H](C(CC)C)C(O)=O)NC=1C=CC(=CC1)CCCC
| 0.685677 | 5.156771 | 3.956771 | 4.256771 | 4.956771 |
S1C=2N(N=C1COC=3C(OCC)=CC=CC3)C(=NN2)COC4=CC=CC=C4
| 0.462273 | 3.82273 | 2.92273 | 3.52273 | 3.42273 |
O(C=1C=C2C(C(=O)N(C=C2C(=O)NCC3=CC=4OCOC4C=C3)CC)=CC1OC)C
| 0.672349 | 6.223488 | 2.923488 | 5.923488 | 6.123488 |
O=C(N1CCN(CC1)C/C=C/C2=CC=CC=C2)CC3=CC=CC=C3
| 0.845087 | 8.050872 | 6.150872 | 7.250872 | 6.950872 |
FC1=C(C(=O)N(CC=2C=C(OC)C(OC)=CC2)CCN3CCOCC3)C(F)=CC=C1
| 0.6574 | 5.173999 | 3.773999 | 4.173999 | 3.873999 |
S(CC(=O)N1CCC=2C1=CC=CC2)C3=NC(C4=CC=CC=C4)=CC(O)=N3
| 0.567339 | 5.973388 | 4.973388 | 5.173388 | 4.973388 |
ClC=1C=CC(NC2C(NCC3=CC=CC=C3)C=S(O)(O)=C2)=CC1
| 0.621494 | 5.414938 | 4.414938 | 4.214938 | 3.514938 |
S1C(C(=O)NCCCNC(=O)C=2SC=CC2)=CC=C1
| 0.803569 | 5.735691 | 5.235691 | 4.535691 | 5.135691 |
S(=O)(=O)(N=C(NCCNS(=O)(=O)C1=CC=C(C=C1)C)CN2CCCC2)C3=CC=C(C=C3)C
| 0.324495 | 3.844951 | 0.344951 | 2.844951 | 1.344951 |
ClC=1C=C(C(NC(=O)CCC)C=2OC=CC2)C(O)=C3N=CC=CC31
| 0.727214 | 5.47214 | 4.97214 | 4.87214 | 4.57214 |
S(C=1N(C=NN1)C)CC(=O)N2CCC(CC2)CC3=CC=CC=C3
| 0.790043 | 7.000432 | 6.100432 | 5.900432 | 6.400432 |
O1C(CNC2=NC(NCC=3OC=CC3)=NC(OC4=CC=CC=C4)=N2)=CC=C1
| 0.483237 | 3.932365 | 3.332365 | 3.832365 | 3.732365 |
O(C=1C(OC)=CC(CNC2=CC=3N=C(O)NC3C=C2)=CC1)CC(=O)NC(C)(C)C
| 0.486776 | 4.667756 | 2.567756 | 3.767756 | 3.267756 |
S(=O)(=O)(C1=C(NC(=O)C)C=C(C=C1)C(=O)N2CCOCC2)C3=CC=C(C=C3)C
| 0.846827 | 6.868272 | 6.468272 | 6.868272 | 6.868272 |
S1N(CC2=CC=CC=C2)C(=O)C=C1
| 0.710865 | 3.508648 | 3.308648 | 3.308648 | 3.408648 |
O=C1N(C(=O)NC12CCCCCCC2)CC(=O)NC(=O)NCC=3OC=CC3
| 0.690012 | 6.100125 | 4.500125 | 5.500125 | 4.600125 |
C(CC(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(N[C@H](C(N[C@H]([C@H](CC(O)=O)O)CC(C)C)=O)C)=O)O)=O)=O)(C)C
| 0.082514 | -0.174863 | -3.274863 | -0.474863 | -1.274863 |
OC1(CC(C1)C=2N3C(=C(N2)C=4C=C5N=C(C=CC5=CC4)C6=CC=CC=C6)C(=NC=C3)N)C
| 0.435837 | 7.258373 | 2.658373 | 4.058373 | 4.958373 |
S(=O)(=O)(NC1=C(C=CC=C1)C(OC)=O)C=2C=3C=4C(NC(=O)C4C=CC3)=CC2
| 0.67566 | 6.656595 | 6.656595 | 5.956595 | 5.556595 |
ClC=1C=CC(C(=O)NC2=C(N3CCN(S(=O)(=O)C)CC3)C=CC=C2)=CC1
| 0.866537 | 7.565373 | 5.265373 | 6.465373 | 6.365373 |
CC1=C(C=C(C=C1)C=2N3C(=NN2)C=4C(=CC=CC4)C(C)=N3)S(=O)(=O)N5CCN(CC5)CCO
| 0.47875 | 6.687505 | 0.687505 | 4.787505 | 3.787505 |
S1C(NC(=O)C2=C(SCC)C=CC=C2)=NN=C1
| 0.863594 | 6.13594 | 5.43594 | 5.83594 | 5.93594 |
O1C(CCC1)CN(CC2=CC3=C(N=C2O)C=CC(OC)=C3)C(=O)NC=4C=CC=CC4
| 0.640968 | 5.609681 | 4.009681 | 5.309681 | 5.509681 |
S(=O)(=O)(N1CCC(NC(=O)NC=2C=CC(=CC2)C)CC1)C3=CC=C(OC)C=C3
| 0.803428 | 8.33428 | 4.83428 | 7.63428 | 5.83428 |
C1=C(C=CC2=CC(=CC=C12)NC(=O)NC=3C=NC(=CN3)C#N)C(=O)O
| 0.675856 | 7.05856 | 4.15856 | 5.55856 | 5.55856 |
S(=O)(=O)(N(C=1C=C(C2=CC3=C(C=C2)C=NC=C3)C=NC1)CCN)C4=C5C(C(N(C)C)=CC=C5)=CC=C4
| 0.35132 | 4.813197 | 0.813197 | 2.613197 | 3.113197 |
S(=O)(=O)(N(C1=CC=C(C=C1)C)CC(=O)NC2=C(OCC)C=CC=C2)C3=C(ON=C3C)C
| 0.567678 | 4.776776 | 3.676776 | 4.976776 | 3.176776 |
S(C=1N(N=C(N1)C=2OC=CC2)C(=O)C3=CC(OC)=C(OC)C=C3)C
| 0.65772 | 4.677198 | 3.877198 | 4.477198 | 4.277198 |
O(C=1C=2C(NC(=O)CCN3CCN(C=4C(OC)=CC=CC4)CC3)=C(NC2C=CC1)C(OC)=O)C
| 0.492606 | 4.526063 | 1.326063 | 3.326063 | 3.626063 |
S1C=2N(N=C1C=3C=C(C(NC(=O)CC)=CC3)C)C(=NN2)C
| 0.80712 | 7.271196 | 6.271196 | 6.571196 | 6.471196 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(C=CC4)C)C=C3)=C1)C(=NC=C2C=CC(=O)NCCN(CC)CC)N
| 0.184536 | 2.04536 | -1.75464 | 0.74536 | 1.34536 |
S1C2=CC(NC=3N=C(N4CCOCC4)N=C(N5CCOCC5)N3)=CC=C2N=C1SC
| 0.591283 | 6.012829 | 3.012829 | 4.812829 | 4.912829 |
O1CCN(CC1)C2=NC(C3=CC=C(C(C)C)C=C3)=C(C(O)=N2)C#N
| 0.934487 | 8.144865 | 7.044865 | 7.644865 | 7.044865 |
FC=1C=C(NC(=O)NC(CCC=2OC=CC2)C)C=CC1
| 0.876893 | 7.368934 | 6.868934 | 6.568934 | 6.968934 |
O=C1N(C(=O)NC=2C1=CC(OCC)=C(OCC)C2)CC3CCC(CC3)C(=O)NCCCOC
| 0.49739 | 3.073896 | 1.073896 | 3.273896 | 3.273896 |
O(C1=CC=C(N2N=NN=C2)C=C1)CC(=O)NC3=CC=C(C=C3)C(OCC)=O
| 0.634946 | 5.04946 | 3.24946 | 5.34946 | 5.14946 |
C=1C=2N(C=C(C2N=C(N)N1)C=3C=C(C=4SC=5C(=CC=CC5)C4)C6=C(C3)C=NN6)CCN
| 0.387623 | 5.476228 | 0.676228 | 3.876228 | 3.176228 |
O=C(NC1CC1)C=2C3=NC=4C(N=C3N(C2N)C=5C=C6OCOC6=CC5)=CC=CC4
| 0.560153 | 5.101527 | 2.201527 | 3.401527 | 3.901527 |
S(=O)(=O)(N1CCN(CC1)CC(=O)C=2C=CC(OCC)=CC2)C3=CC=C(F)C=C3
| 0.660935 | 5.709346 | 4.709346 | 5.509346 | 3.609346 |
S1C2=NC=NC(NCCCN3C=CN=C3)=C2C(=C1C)C
| 0.732909 | 5.529092 | 4.829092 | 4.329092 | 3.929092 |
O=C(NC1=C(N2CCN(CC2)C)C=CC=C1)C=3C=CC(OCC4=CC=CC=C4)=CC3
| 0.670033 | 6.80033 | 3.50033 | 5.10033 | 5.50033 |
ClC1=C(C2=NN(N=N2)CC(=O)C=3NC(=C(C3C)C(OCC)=O)C)C=CC=C1
| 0.514824 | 4.248243 | 3.748243 | 3.748243 | 3.848243 |
C=1(C=CC(=CC1)NC2=NC3=C(C(=N2)OCC4CCCCC4)N=CN3)C(=O)N(CC)CC
| 0.55333 | 5.633303 | 2.533303 | 5.533303 | 4.333303 |
S1C(NC(=O)CN2CCOCC2)=C(C(=C1)C=3SC=CC3)C(OC)=O
| 0.823889 | 6.138887 | 5.738887 | 5.938887 | 4.638887 |
ClC1=CC=C(C2N3N=C(N=C3NC(C2)C4=CC(OC)=CC=C4)N)C=C1
| 0.749109 | 6.791089 | 6.191089 | 6.491089 | 6.191089 |
BrC=1C(=NN(C1)CC)C(=O)NC(C2=CC=CC=C2)C
| 0.939812 | 7.298119 | 7.098119 | 7.298119 | 6.598119 |
FC(F)(F)C1=C2N=CC=C(NC(=O)NC3=NC(C(F)(F)F)=CC=C3)C2=CC=C1
| 0.573116 | 6.031161 | 4.231161 | 5.731161 | 5.631161 |
S(=O)(=O)(N(CC=1ON=C(N1)C2=CC=CN=C2)C)C3=CC=C(C=C3)C
| 0.70517 | 5.851699 | 5.251699 | 6.051699 | 5.651699 |
O(CN1N=NC2=C(C1=O)C=CC=C2)C(=O)C3=CC=CN=C3
| 0.665974 | 5.559738 | 5.159738 | 5.259738 | 4.959738 |
S(=O)(=O)(N1CC(CCC1)C(=O)NC2=CC=C(NC(=O)C=3N=CC=CC3)C=C2)C4=CC=C(OC)C=C4
| 0.519999 | 6.199987 | 2.799987 | 5.499987 | 4.799987 |
O(CCN1C=2C(C(=C1C)/C=N/N3C=NN=C3)=CC=CC2)C4=CC=CC=C4
| 0.502621 | 3.526213 | 3.226213 | 3.126213 | 3.226213 |
S1C2=NNC(=C2C=C1C(=O)NCC3=CC=C(N(C)C)C=C3)C4=CC=CC=C4
| 0.546248 | 5.362477 | 2.662477 | 5.262477 | 4.762477 |
O1[C@H]([C@@H]1C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCN=C(N)N
| 0.129962 | -0.90038 | -1.80038 | -0.90038 | -1.10038 |
S(=O)(=O)(N1CCCC1)C=2C=CC(=CC2)C(=O)NC=3SC=C(N3)CC(OCC)=O
| 0.685158 | 5.851581 | 3.551581 | 5.851581 | 4.751581 |
O=C1N(N=C(C=2C1=CC=CC2)C3=CC=C(C=C3)C(=O)NC=4C=CC=NC4)C
| 0.611251 | 7.112512 | 3.812512 | 6.112512 | 6.312512 |
FC=1C=C(C(=O)NC(=O)NC=2C(=CC(=NC2C)C)C)C=CC1
| 0.895006 | 8.050055 | 8.250055 | 7.750055 | 7.350055 |
O=C(NCCCC)C=1C(C(=O)NCCCC)=CC=CC1
| 0.717252 | 5.172516 | 4.372516 | 4.372516 | 3.972516 |
S1C(C=2N=C(ON2)C3CCCN(C3)C(=O)CC4=CC=CC=C4)=CC=C1
| 0.716697 | 6.466969 | 4.566969 | 6.666969 | 6.266969 |
O(C1=CC=C(NC(=O)NC=2N=C(C=CC2)C)C=C1)C
| 0.887878 | 7.178778 | 6.878778 | 6.678778 | 6.278778 |
O1C2=C(OCC1)C=CC(=C2)C(=O)CCC(OCC(=O)C3=C(N(C(=C3)C)CC=4OC=CC4)C)=O
| 0.359427 | 3.794267 | 1.094267 | 2.994267 | 2.594267 |
O1C2=C(C(=NC=3C2=CC=CC3)C)C=C1C(=O)NC4=CC(OC)=C(OC)C(OC)=C4
| 0.535781 | 5.457811 | 1.457811 | 4.157811 | 3.957811 |
OC1=NC(O)=NC=C1NC(=O)CCCCCCCCC=C
| 0.454782 | 2.847821 | 1.747821 | 1.347821 | 1.847821 |
ClC1=C(C2=NOC(=C2C(=O)NC=3SC(=NN3)CC4=CC=C(Cl)C=C4)C)C=CC=C1
| 0.429375 | 4.993749 | 1.893749 | 3.593749 | 3.393749 |
FC1=CC=C(C2C3C(=NC4=C2C=C5OCOC5=C4)CC(CC3=O)(C)C)C=C1
| 0.730793 | 6.807935 | 4.807935 | 5.607935 | 6.007935 |
S(C=1N(C(=NN1)COC=2C(F)=CC=CC2)CC=C)CC(=O)NC(=O)NCC=3OC=CC3
| 0.364574 | 2.745735 | 0.945735 | 3.345735 | 2.245735 |
ClC=1C(CN2CCN(C2=O)CC(=O)NCCCOC(C)C)=CC=CC1
| 0.682024 | 4.920236 | 4.520236 | 4.520236 | 4.220236 |
S(C1=NC(C(F)(F)F)=CC(=N1)C=2SC=CC2)CC(=O)NCCC
| 0.627342 | 4.373423 | 4.473423 | 4.273423 | 3.473423 |
S(CC(=O)NCC=1OC=CC1)C2=NC(=CC(O)=N2)C
| 0.636581 | 3.965808 | 3.365808 | 4.065808 | 3.665808 |
O1C(C=2C(CN(CC1)C)=CC=CC2)C3=CC=CC=C3
| 0.77333 | 6.233298 | 7.333298 | 5.333298 | 5.033298 |
OC=1C=C(NC=2C=CC=CC2)C=CC1
| 0.75289 | 5.228898 | 4.728898 | 4.428898 | 4.628898 |
FC(F)(F)C1=CC(CC(N)COC2=CC(C=3N=CC4=NNC(=C4C3)C)=CN=C2)=CC=C1
| 0.479039 | 5.890394 | 3.590394 | 4.090394 | 4.290394 |
O1C2=C(C(C3=CC=NC=C3)C(=C1N)C#N)C=CC(NC4=CC=CC=C4)=C2
| 0.751462 | 7.314623 | 4.614623 | 5.614623 | 6.314623 |
C(CC(O)(C(=O)O)CC(O)=O)(O)=O
| 0.427421 | -0.025786 | -0.625786 | -0.225786 | -0.525786 |
S(=O)(=O)(NC1=C(C=CC(=C1)C(OC)=O)C)C=2C=CC(NC(=O)C)=CC2
| 0.796073 | 7.360729 | 5.860729 | 6.860729 | 5.560729 |
O(C=1C=C2C(=CC1)C=CC=C2)CC=3NC(NC4=NC(=CC(=N4)C)C)=NN3
| 0.572853 | 6.828525 | 4.728525 | 6.128525 | 5.828525 |
O(C1=C(C(=O)N2N=C(N=C2N)C3=CC=CN=C3)C=CC=C1)C
| 0.788422 | 6.684221 | 6.884221 | 6.284221 | 5.284221 |
S1N=NC(C(=O)N(C2CC2)C(C=3C=CN=CC3)C(=O)NCC4=CC=C(F)C=C4)=C1
| 0.645912 | 4.759115 | 3.359115 | 4.259115 | 3.959115 |
C=1C=CC=2C(C1)=C(N(C3=CC=C(C=C3)C(C(=O)O)C)C2)O
| 0.771709 | 6.917089 | 6.217089 | 6.417089 | 5.117089 |
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