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
⌀ |
|---|---|---|---|---|---|
S1C=2N(N=C1C3=CC=C(NC(=O)C=4OC=CC4)C=C3)C(=NN2)CC
| 0.61665 | 6.366501 | 2.966501 | 4.766501 | 5.166501 |
OC(CN1C2=C(N(C(=O)N(C2=O)C)C)N=C1)CN(CCO)C
| 0.622497 | 3.424968 | 3.124968 | 2.824968 | 2.524968 |
S(C1=NN(C2=CC=CC=C2)C=N1)CC(=O)NCC3=CC=CC=C3
| 0.708312 | 6.283116 | 5.483116 | 6.083116 | 5.683116 |
S(=O)(=O)(C=1SC(=CC1C(=O)O)C)C
| 0.811368 | 4.613676 | 3.613676 | 4.113676 | 3.913676 |
S(=O)(=O)(NC=1ON=C(C1C)C)C=2C=CC(NC(=O)COC3=CC(=CC=C3)CC)=CC2
| 0.565224 | 6.152239 | 2.852239 | 5.952239 | 4.252239 |
O=C(NC=1C=CC(NC2=NC=NC=3N(N=CC32)C4=CC=CC=C4)=CC1)C
| 0.591604 | 5.616039 | 2.616039 | 5.016039 | 4.716039 |
O=C1N(C(N2C1CCC2)C3=CC=CC=C3)C4=NOC(=C4)C
| 0.849375 | 6.793749 | 6.793749 | 6.593749 | 5.893749 |
S1C2=C(C(C3=CC=C(NC(=O)NC4=CC=C(OC(F)F)C=C4)C=C3)=C1)C(=NC=C2C5=CN(N=C5)C)N
| 0.254521 | 4.345207 | 0.445207 | 2.745207 | 0.945207 |
S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN(CC2=CC=CC=C2)C)C=3C4=NSN=C4C=CC3
| 0.46651 | 3.365102 | 1.765102 | 3.565102 | 3.365102 |
S(=O)(=O)(N1CCCCC1)C=2C=CC(=CC2)C(=O)NC3=CC=C(N4CCOCC4)C=C3
| 0.790652 | 8.30652 | 4.70652 | 7.60652 | 7.00652 |
S(C=1N(CCCO)C(=O)C2=C(N1)C=CC=C2)CC(=O)NCC3=CC=CC=C3
| 0.460127 | 2.801273 | 2.501273 | 3.601273 | 2.301273 |
FC1=CC=C(N2C3=C(N(C(=C3)C(OC)=O)CC)C=C2)C=C1
| 0.692001 | 5.220013 | 5.120013 | 4.820013 | 3.620013 |
S(=O)(=O)(NCCN(CCC)CCC)C=1C=C2OC(=O)N(C2=CC1)C
| 0.737336 | 5.173361 | 4.673361 | 5.073361 | 4.073361 |
S(C=1N(CCCC)C2=C(N1)C=C(S(=O)(=O)N)C=C2)CC3=C(ON=C3C)C
| 0.616119 | 3.961192 | 3.261192 | 3.661192 | 3.861192 |
S1C(NC(=O)CC=2SC=CC2)=C(C(=C1C)C)C(OCC)=O
| 0.851912 | 5.719124 | 5.619124 | 5.619124 | 5.319124 |
FC(F)C=1N2N=CC(=C2N=C(C1)C3CC3)C(=O)N4CC=5C(CC4)=CC=CC5
| 0.707618 | 6.776185 | 5.976185 | 6.176185 | 5.676185 |
ClC1=CC=C(N2CCN(CC2)CCNC(=O)NC3=CC(OC)=C(C=C3)C)C=C1
| 0.77468 | 7.546801 | 4.146801 | 7.246801 | 6.346801 |
O1C(C2=NN(N=N2)CC(=O)N(C=3C(=C(C=CC3)C)C)CC(=O)NCC4=CC=CC=C4)=CC=C1C
| 0.434619 | 4.446186 | 0.846186 | 3.846186 | 4.746186 |
O1C(C=2N(CCC3=CC(OC)=C(OC)C=C3)C(=O)C4=C(N2)C=CC=C4)=CC=C1
| 0.510291 | 4.202912 | 2.602912 | 3.802912 | 2.902912 |
O1CCN(CC1)C2=CC=C(NC(=O)C=3C=CC(=CC3)C)C=C2
| 0.946101 | 8.861012 | 5.961012 | 8.261012 | 7.261012 |
FC1=CC=C(N2C(=O)C(N(C2=O)CCC3=CC=C(OC)C=C3)CC(=O)NCC)C=C1
| 0.675286 | 6.152857 | 3.252857 | 4.852857 | 5.252857 |
S1C(N2CCC(CC2)C(=O)NCCC3=C(OC)C=CC(OC)=C3)=NN=C1N4C=CC=C4
| 0.578932 | 6.189322 | 2.289322 | 5.089322 | 4.189322 |
C1=CC(COC2=CC(=C(C=C2)C)C)=C(O1)C(O)=O
| 0.899622 | 7.396217 | 6.796217 | 6.696217 | 6.496217 |
C(C=1C=CC=NC1NC=2N3C(C=C(N2)C=4C=C(C(=CC4)OC)OC)=NC=C3)(=O)N
| 0.519677 | 4.396774 | 1.596774 | 4.096774 | 3.596774 |
O=C1N(C(=O)N(C2=NCN(CC21)CCN3CCNCC3)C)C
| 0.701866 | 4.718656 | 4.318656 | 4.318656 | 4.318656 |
OC1=C(C=2NN=C(C=3C(=CC=CC3)C)C2)C=CC=C1
| 0.727187 | 7.171867 | 6.771867 | 5.971867 | 6.171867 |
O1C2=C(N(C(=C2)C(OC)=O)CC3=NC=CC=C3)C=4C1=CC=CC4
| 0.542457 | 3.724572 | 4.624572 | 4.024572 | 3.024572 |
O1C(=NN=C1COC=2C=C3C(=CC2)C=CC=C3)C4=CC(OC)=C(OC)C(OC)=C4
| 0.458413 | 4.484125 | 1.484125 | 4.384125 | 3.284125 |
O(C1=C(C(=O)C)C=CC=C1)CC(O)CN2CCN(C(C3=CC=CC=C3)C4=CC=CC=C4)CC2
| 0.50514 | 5.551396 | 1.851396 | 3.851396 | 3.551396 |
S1C(SCC(=O)NC2=NC(=CC(=N2)C)C)=NN(C1=S)C
| 0.686313 | 4.963131 | 3.963131 | 4.563131 | 3.763131 |
S1N=C(C(N)=C1C(=O)N(C=2C=C3OCCOC3=CC2)C(C(=O)NC4CCCC4)C)C(=O)N
| 0.594706 | 4.147055 | 2.147055 | 2.847055 | 3.147055 |
S(=O)(=O)(N(CC(O)CN1C=2C(C=3C1=CC=CC3)=CC=CC2)CCO)C4=CC=C(F)C=C4
| 0.439581 | 3.595813 | 2.195813 | 2.995813 | 1.795813 |
FC(F)(F)COCC=1OC(C(=O)N2CCCCCC2)=CC1
| 0.856235 | 6.662353 | 6.362353 | 6.062353 | 6.062353 |
O1N=C(C=2C=C(OC)C(OC)=CC2)CC1C(=O)NC3=CC=C(C=C3)C(=O)C
| 0.792248 | 7.722477 | 5.022477 | 7.122477 | 6.422477 |
ClC=1C(CSC=2SN=C(SCC(=O)N)C2C#N)=CC=CC1
| 0.801456 | 5.514563 | 5.414563 | 5.014563 | 4.714563 |
O=C(N1C=2C(CC1)=CC=CC2)CN3C=CC=C3
| 0.769276 | 5.792758 | 5.592758 | 5.292758 | 5.492758 |
S1C(C2=CC=CC=C2)=CC=C1NC(=O)C
| 0.820563 | 6.105628 | 5.805628 | 5.705628 | 5.205628 |
S1C=C(N=C1NC=2C=CC(=CC2)C)C(=O)N3CCC(CC3)C(=O)NCCN4CCOCC4
| 0.664454 | 6.144541 | 4.344541 | 6.044541 | 5.044541 |
S1N=C(N=C1C=2C=CC=CC2)NC(=O)C=3SC=CC3
| 0.801576 | 6.915759 | 5.915759 | 6.315759 | 6.415759 |
S(C1=NC=2CCCC2C(O)=N1)CC3=CC=C(C=C3)C
| 0.687813 | 5.378126 | 5.578126 | 5.278126 | 5.478126 |
N1(C2=NC(=NC(=N2)NCC=C)C3=CC=CC=C3)C=NC=C1
| 0.725328 | 5.853281 | 4.453281 | 5.653281 | 4.853281 |
C1CCOC=2N=C(NC(NC=3C=C(C(=CC3OCC1)OCCCO)Cl)=O)C=NC2C#N
| 0.606162 | 3.661624 | 1.961624 | 2.461624 | 3.461624 |
O1C=2C(OCC1)=CC=C(NC(=O)C=3NC(=C(C3C)C(=O)C)C)C2
| 0.853722 | 8.037219 | 6.737219 | 6.937219 | 6.837219 |
BrC=1OC(C(=O)NC(CNC(=O)C=2OC(Br)=CC2)C)=CC1
| 0.779677 | 6.396774 | 5.196774 | 5.796774 | 5.996774 |
O=C(NC1=CC=C(C=2C=C(C=CC2)C(=O)N)C=C1)NC3=CC(=CC=C3)C
| 0.654392 | 7.643923 | 4.343923 | 6.243923 | 5.943923 |
O1C2=C(N(CC(=O)NCC3=CC=C(C=C3)C)C(=O)C1)C=C(C=C2)C
| 0.939011 | 8.590106 | 7.290106 | 8.890106 | 7.990106 |
O=C1N(CCCC)C(=O)NC(=O)C1C(=NCCCCCC)CC
| 0.381255 | 0.712548 | 1.012548 | 1.112548 | -0.287452 |
O1C(CNC=2N(N=C(N2)C=3C=CC=CC3)C(=O)CC4=CC=CC=C4)=CC=C1
| 0.563198 | 6.031979 | 4.331979 | 4.931979 | 4.431979 |
N1(N=NC(=C1C2CC2)C=3C=C4C(NN=C4)=CC3)CC5=CC=CC=C5
| 0.62377 | 5.537704 | 5.837704 | 5.237704 | 4.937704 |
S=1(N(S(=O)(=O)C2=CC=CC=C2)C=CCC1)NS(=O)(=O)C3=CC=CC=C3
| 0.787236 | 5.572357 | 6.772357 | 6.572357 | 4.872357 |
FC1=CC=C(C=2OC=3C(N2)=CC(NC(=O)C4=C(OC)C=CC=C4)=CC3)C=C1
| 0.561054 | 6.810544 | 3.210544 | 5.710544 | 6.110544 |
S(=O)(=O)(NC1=CC=2N=C3N(C2C=C1)CCOC3)C4=CC=CC=C4
| 0.800476 | 6.804764 | 7.204764 | 7.104764 | 6.304764 |
S=1(O)(O)=CC(N(CC=2SC=CC2)C(=O)C3=C(OC)C=CC=C3)CC1
| 0.795529 | 4.755289 | 4.755289 | 3.855289 | 4.155289 |
BrC1=CC=2C=C(OC2C=C1)C=3N(CC)C(SCC(=O)C=4C=CC=CC4)=NN3
| 0.293687 | 3.036873 | -0.163127 | 1.836873 | 1.236873 |
S(CC(=O)NC(=O)CC1=CC=CC=C1)C=2N(N=NN2)C
| 0.790842 | 6.508421 | 5.708421 | 5.708421 | 5.708421 |
S(=O)(=O)(N1CCN(CC1)CC)C=2C(=CC(OC)=C(C2)C)C
| 0.847915 | 5.679154 | 6.279154 | 6.179154 | 5.279154 |
N(CC=1C=C(C=CC1)C)(CCC2=NC=CC=C2)C
| 0.798196 | 5.781957 | 5.581957 | 5.381957 | 5.581957 |
C1(C(C)(C)C)CCC=2ON=C(C(NC=3C=NN(C3)CC4=CC=CC=C4C)=O)C2C1
| 0.702432 | 7.924317 | 3.924317 | 6.924317 | 6.324317 |
O(C(=O)C1=C(N(C(=C1)C)C2=CC=CC=C2)C)CC(=O)C3C(N(C(=O)N(C3=O)C)C)=N
| 0.597859 | 6.178585 | 3.678585 | 4.678585 | 5.178585 |
ClC=1C=C(C(=O)NC=2SC(CC)=C(O)N2)C=CC1Cl
| 0.900177 | 7.501769 | 7.101769 | 6.701769 | 7.001769 |
O(C(=O)C=1C=2C(N(C1C)C3=CC=CC=C3)=CC=C(O)C2)C
| 0.732083 | 6.02083 | 4.92083 | 4.62083 | 4.02083 |
O(C(=O)C1=C2C=3C(/C(=N/O)/C2=CC=C1)=CC=CC3)CC
| 0.440763 | 3.90763 | 2.80763 | 2.20763 | 3.00763 |
S(=O)(=O)(N1CCN(C=2C(=CC(=CC2)C)C)CC1)C=3C=C(C(F)=CC3)C
| 0.841462 | 7.814625 | 7.314625 | 5.714625 | 6.114625 |
S1C=2N(C=C(N2)C3=CC=C(NC(=O)C4OC=5C(OC4)=CC=CC5)C=C3)C=C1
| 0.589135 | 6.091352 | 3.091352 | 5.991352 | 5.591352 |
OC=1N(C(O)=C2C1C3CC2C=C3)C(CCC)C(=O)N4CCOCC4
| 0.829386 | 5.693864 | 5.193864 | 6.193864 | 5.093864 |
S(C1=NC2=C(C(=C1C#N)C3=CC=C(O)C=C3)CCC2)C
| 0.855968 | 7.459678 | 6.759678 | 5.559678 | 5.159678 |
S=1(O)(O)=CC(NC(=O)COC(=O)C2=CC(S(=O)(=O)N3CCC=4C3=CC=CC4)=CC=C2)CC1
| 0.426111 | 4.461111 | 1.661111 | 4.261111 | 3.161111 |
FC(F)(F)C=1N=C(N2CCN(C=3C(OC)=CC=CC3)CC2)N=C(C1)C4=CC=CC=C4
| 0.629009 | 5.490091 | 2.790091 | 4.990091 | 6.190091 |
O=C1N(C=2C(N(C1CC)C3CCCC3)=NC(=NC2)NC4=C(OC)C=C(C=C4)C(=O)NC5CCN(CC5)C)C
| 0.570339 | 5.703394 | 2.403394 | 4.803394 | 4.003394 |
S1C(=NN=C1N)CC=2C=C(OCC)C(OCC)=CC2
| 0.87942 | 6.1942 | 5.7942 | 6.0942 | 6.1942 |
ClC1=CC=C(CN2CCN(S(=O)(=O)C3=CC=C(OC)C=C3)CC2)C=C1
| 0.799911 | 6.199109 | 6.899109 | 6.899109 | 5.999109 |
FC1=CC=C(C=2N(N=NC2C3=CC=4C(=NNC4N)C=C3)CC5=CC=CC=C5)C=C1
| 0.484832 | 4.748322 | 3.648322 | 4.848322 | 3.248322 |
ClC=1C(OCC)=CC(S(=O)(=O)N2CCN(CC2)CC)=CC1
| 0.827919 | 5.07919 | 5.47919 | 5.37919 | 4.77919 |
ClC1=CC(N2CCN(C(C=3N(N=NN3)C(C)(C)C)C(C)C)CC2)=CC=C1
| 0.815475 | 6.754747 | 5.254747 | 4.554747 | 5.554747 |
ClC=1C=C(NS(=O)(=O)C=2C=C(OC)C(OC)=CC2)C=CC1
| 0.915813 | 7.158133 | 6.858133 | 7.458133 | 6.758133 |
S(=O)(=O)(N1CCCCC1)C=2C=3C(C(OCC)=CC2)=CC=CC3
| 0.867351 | 6.573506 | 6.673506 | 6.373506 | 5.973506 |
S1C=C(C2=CC(OC)=C(OC)C=C2)C(=C1N)C(OC)=O
| 0.877668 | 6.176679 | 5.776679 | 5.876679 | 5.576679 |
O=C(NCC=1OC=CC1)C2=C3N(N=C2)C(=C(CC=4C=C(C=CC4)C)C(=N3)C)C
| 0.57714 | 5.671398 | 2.971398 | 4.771398 | 4.871398 |
S(C=1N=C(N)C(C=2C=CC=CC2)=C(O)N1)CC=3ON=C(N3)C4=CC(OC)=C(OC)C=C4
| 0.325198 | 2.951982 | -0.048018 | 3.151982 | 1.551982 |
O1C(N2CC(CCC2)C(=O)NCCC=3CCCCC3)=NC=4C1=CC=CC4
| 0.824003 | 8.240029 | 6.040029 | 8.240029 | 8.240029 |
ClC=1C=C2N=CC=C(N3CCNCC3)C2=CC1
| 0.838298 | 5.982982 | 5.682982 | 5.682982 | 4.582982 |
FC(F)(F)C1N2N=C(C=C2NC3C1CCCC3)C(=O)NC4=C(F)C=C(F)C=C4
| 0.730118 | 8.701182 | 4.701182 | 7.401182 | 6.501182 |
S1C(C=2N(CCC3=CC(OC)=C(OC)C=C3)C(O)=C(O)C2C(=O)C=4OC=CC4)=CC=C1
| 0.386251 | 2.162513 | 0.562513 | 2.762513 | 1.362513 |
O(C1=CC=2C=3N(C(=O)NC(=NC4CCCCCCC4)C3)CCC2C=C1OC)C
| 0.882847 | 8.728474 | 4.928474 | 7.728474 | 7.128474 |
S(C=1N(N)C(=NN1)C2=CC(OC)=CC=C2)CC=3NC=4C(N3)=CC=CC4
| 0.423574 | 3.735736 | 1.935736 | 3.235736 | 2.935736 |
O1C(C(=O)NC=2C=C(C=CC2)C(=O)C)=CC=C1
| 0.823008 | 6.630077 | 5.730077 | 5.630077 | 5.830077 |
CCN1C(=NC=2C=NC(OC=3C=CC=C(NC(=O)C=4C=CC(OCCN5CCOCC5)=CC4)C3)=CC12)C6=NON=C6N
| 0.251487 | 3.914868 | 0.114868 | 2.814868 | 3.414868 |
S(=O)(=O)(NC(C=1OC=CC1)CC(=O)NCCOC)C2=CC=C(C=C2)C
| 0.659215 | 4.492151 | 4.292151 | 3.792151 | 4.192151 |
O1C(=NN=C1)C2=CC(OC)=C(OC)C=C2
| 0.765268 | 5.052684 | 4.152684 | 4.152684 | 3.952684 |
S(C=1OC(=NN1)C2=CC(OC)=CC=C2)CC(=O)N3CCOCC3
| 0.769558 | 6.695578 | 5.995578 | 5.895578 | 5.695578 |
BrC=1C2=NN(N=C2C=C(C1N)C)C3=CC=C(OC)C=C3
| 0.732128 | 6.02128 | 5.62128 | 4.72128 | 4.62128 |
O1C=2C(C(C3C1=CC(CC3=O)(C)C)C4=C(O)C=C(O)C=C4)C(=O)CC(C2)(C)C
| 0.760082 | 6.200824 | 4.900824 | 3.600824 | 5.400824 |
S(=O)(=O)(NCC1CCC(CC1)C(=O)NCCCN2CCOCC2)C3=CC=C(C=C3)C
| 0.576528 | 5.365283 | 2.465283 | 5.065283 | 3.765283 |
ClC=1C=CC(C(=O)NC2=C(OC)C=C(NC(=O)CN3CCOCC3)C(OC)=C2)=CC1
| 0.69757 | 5.975702 | 2.975702 | 4.775702 | 4.375702 |
ClC=1C=CC(C2=NN(C(=N2)N)C(=O)C3=CC=CN=C3)=CC1
| 0.784068 | 6.740683 | 6.240683 | 6.140683 | 5.340683 |
S(=O)(=O)(N1C(CCCC1)C(=O)NCCC2=CC=C(S(=O)(=O)N)C=C2)C3=CC=CC=C3
| 0.654761 | 6.447608 | 3.847608 | 5.047608 | 5.047608 |
FC1=CC(NC(=O)CC2=NN(C(=O)C3=C2C=CC=C3)C)=CC=C1C
| 0.804793 | 8.547933 | 6.847933 | 8.047933 | 7.547933 |
N=1C2=C(C3=C(C1N)N=CN3CC(C)C)C=CC=C2
| 0.748971 | 6.189707 | 5.489707 | 5.389707 | 4.989707 |
O1C(CCC1)CNC(=O)C2=CC(N3CCCC3=O)=C(C=C2)C
| 0.925593 | 8.455928 | 7.455928 | 7.655928 | 7.355928 |
O=C1N(C(=O)N(C(=O)C12C3N(C=4N=C5N(C(=O)C4C2)C=CC=C5C)CCC(C3)CC6=CC=CC=C6)C)C
| 0.502895 | 4.428948 | 1.928948 | 3.428948 | 5.628948 |
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