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(C1=NC=2C(C=C1CC)=CC=CC2C)CC(=O)NCC(OCC)=O
| 0.616631 | 4.766312 | 4.166312 | 4.166312 | 3.466312 |
S(=O)(=O)(N1CCC(CC1)C(=O)NCC(OCC)OCC)C2=CC=3C(=C4CCCCCC4=NC3C=C2)C(O)=O
| 0.342221 | 2.922213 | -0.277787 | 2.422213 | 3.322213 |
ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C[C@H]3[C@H]([C@@H]4CC3CC4)C2)C=C1
| 0.846108 | 7.661076 | 6.561076 | 7.461076 | 6.461076 |
S(=O)(=O)(C=1C=CC(C(=O)N(CC2=CC=C(N(C)C)C=C2)C3=CC=C(OC)C=C3)=CC1)C
| 0.557593 | 4.575935 | 2.275935 | 4.275935 | 2.875935 |
BrC1=C(N2C(CC=3C(OC)=CC=CC3)=C(N=C2C=C1C)C4=CC=C(F)C=C4)C
| 0.383165 | 3.331649 | 3.031649 | 1.531649 | 2.431649 |
S1C(=NN=C1NC(=O)C=2OC=CC2)C3CN(C(=O)C3)C4=C(C=CC=C4)C
| 0.763819 | 7.938195 | 4.638195 | 7.538195 | 7.438195 |
S1C(C(=O)NCCC2=CC=3C(N=C2O)=CC(OC)=CC3)=CC=C1
| 0.755169 | 6.951689 | 5.151689 | 5.851689 | 5.551689 |
O=C(N1CC2N(CCC2)C=3C1=CC=CC3)NC=4C=CC(=CC4)C(=O)NCC5=CC=C(OC)C=C5
| 0.586395 | 7.463952 | 3.963952 | 6.163952 | 5.663952 |
O=S1(=O)NC(CC1C2=CC=C(C[C@H](NC([C@@H](NC(CCC3=CC=CC=C3)=O)CC4=CC=CC=C4)=O)C(N)=O)C=C2)=O
| 0.254878 | 4.648775 | -0.251225 | 3.748775 | 3.148775 |
O(C1=C(C(=O)NC(C2=CC=C(N3C=CN=C3)C=C2)C)C=CC=C1)CC
| 0.746028 | 6.260281 | 5.460281 | 6.260281 | 6.260281 |
OC1=C(C(=O)NNC2=NC(=CC(=N2)C)C)C=CC=C1
| 0.727088 | 5.870883 | 5.070883 | 5.270883 | 5.570883 |
S1C2=C(NCCOC3=CC=CC=C3)N=C(NCC4=CC=CC=C4)N=C2C=C1
| 0.432902 | 3.92902 | 2.22902 | 3.42902 | 3.72902 |
O(C(=O)[C@@H](NC(=O)C=1C=CC=CC1)C(C)C)CC(=O)NCC2=CC=3OCOC3C=C2
| 0.643418 | 6.334183 | 3.834183 | 5.934183 | 4.834183 |
S(C=1N2C(=O)C(N=C2C3=C(N1)C=CC=C3)C(C)C)CC(=O)C4=CC(O)=C(O)C=C4
| 0.595634 | 5.95634 | 4.25634 | 5.75634 | 4.55634 |
O1[C@H]2[C@@H]([C@]3([C@@H]([C@H]4[C@H](CC3)[C@]5(C(=CC4)C[C@@H](OC(=O)C)CC5)C)C2)C)[C@H]([C@]16NC[C@H](CC6)C)C
| 0.397465 | 4.274649 | 1.574649 | 0.374649 | 2.174649 |
O(CCCC)C=1C=CC(=CC1)C(OCC(=O)C2C(N(C(=O)N(C2=O)C)C)=N)=O
| 0.41087 | 2.708701 | 0.808701 | 2.308701 | 1.508701 |
O=C(NC(C)(C)C)NC(=O)COC(=O)CCOC=1C(OC)=CC=CC1
| 0.723187 | 5.631866 | 4.731866 | 5.431866 | 4.431866 |
O(C1=C(OC)C=C(CNC=2C=C3N=C(O)NC3=CC2)C=C1)CC=4C(=CC=CC4)C
| 0.424007 | 4.540072 | 1.940072 | 3.840072 | 3.740072 |
S1C=2N(N=C1C3=CC=CN=C3)C(=NN2)CC4=CC=CC=C4
| 0.582614 | 4.726136 | 4.526136 | 4.426136 | 4.026136 |
ClC1=CC(NC(=O)N2CCN(CC2)C3=NC=CC=N3)=CC=C1
| 0.924101 | 8.841011 | 5.741011 | 7.941011 | 6.841011 |
O=C(NC1=C2C(=CC=C1)C=CC=C2)NC3=CC=C(C=C3)CC(O)=O
| 0.676635 | 7.166348 | 4.066348 | 6.466348 | 5.566348 |
ClC=1C=C(C=2N3C(=NC2)C(NC(=O)C)=CC(=C3)C=4C=C(C=CC4)C(=O)N(C)C)C=CC1F
| 0.468897 | 5.988969 | 1.288969 | 5.088969 | 4.388969 |
S1C(C(=O)/C=C/C2=C(OC)C=CC=C2)=CC=C1
| 0.605832 | 3.858317 | 3.258317 | 3.358317 | 3.158317 |
S(C=1N=C2C(=C(C(=O)NCC(OC)OC)C1)C=CC=C2)C=3SC(=NN3)C
| 0.620836 | 4.208358 | 2.908358 | 5.008358 | 4.308358 |
S(CCN1C(N2CCN(CC2)C3=CC=CC=C3)=NC=4N(C(=O)NC(=O)C14)C)C=5SC=C(N5)C
| 0.420891 | 3.308907 | 0.808907 | 1.908907 | 2.608907 |
BrC1=CC=2OC[C@H](N(S(=O)(=O)C2C=C1)CC=3N=NN(CC4CCCCC4)C3)C
| 0.684235 | 5.042353 | 3.142353 | 4.642353 | 5.342353 |
O1CCN(C2=C(NC(=O)CN3C(=O)C(NC3=O)(C4=CC=CC=C4)C)C=CC(N5CCOCC5)=C2)CC1
| 0.591419 | 5.614195 | 2.514195 | 4.614195 | 4.414195 |
O=N(=O)C1=C(N2CCCC2)C=CC(N3C(=C(C=C3C)C=O)C)=C1
| 0.492572 | 3.025717 | 3.825717 | 2.425717 | 2.225717 |
C(C(C)(OC=1C=CC(=CC1)CCO)C)(=O)O
| 0.794274 | 4.542738 | 4.742738 | 4.442738 | 4.542738 |
O=C(NCC=1N=CC=CC1)C2=CC=3C(=C(NC3C=C2)C)C
| 0.773637 | 7.136373 | 6.436373 | 6.836373 | 6.236373 |
S1CCN=C1SCC(=O)NC=2SC=C(N2)C3=CC=C(C=C3)C
| 0.909606 | 7.796056 | 5.696056 | 7.396056 | 6.896056 |
S1C=2N(N=C1C=3SC=CC3)C(=O)CC(N2)=COC(=O)C4=CC(F)=CC=C4
| 0.596154 | 5.961536 | 2.961536 | 5.361536 | 4.261536 |
O(CCN1CCCC2=NC(=C(C=C12)CC)CC)C
| 0.800651 | 5.206513 | 5.106513 | 4.706513 | 4.206513 |
ClC1=C(SCC(=O)NC=2OC(=C3C2C(O)=NN=C3C)C)C(Cl)=CC=C1
| 0.62567 | 5.456699 | 4.456699 | 4.356699 | 3.756699 |
O1C(CN(CC1C)C(=O)C=2N(C=3N=C4N(C(=O)C3C2)C=CC=C4C)CCCOC)C
| 0.600867 | 5.208672 | 3.108672 | 4.108672 | 4.308672 |
O=C1N(CC(CC1)C(=O)NCCC=2N=C3N(C2)C=CC=N3)CC4=CC(OC)=CC=C4
| 0.645594 | 6.655938 | 3.955938 | 5.655938 | 6.255938 |
S(=O)(=O)(N)C1=CC=2N=C(N(C2C=C1)CCC)CCC(=O)O
| 0.828822 | 5.98822 | 5.08822 | 5.48822 | 5.18822 |
ClC1=CC(NC(=O)CSC=2N(C3CC3)C(O)=NN2)=CC=C1OC
| 0.775174 | 5.851736 | 6.151736 | 5.251736 | 5.251736 |
O1C(C(N2CCC=3C(C2)=CC=CC3)CNC(=O)C(=O)NC4=CC(NC(=O)C)=CC=C4)=CC=C1
| 0.505085 | 6.150853 | 2.150853 | 5.250853 | 3.650853 |
S=1(O)(O)=CC=2C(=NN(C2NC(=O)CC3CCCCC3)C4=CC=C(F)C=C4)C1
| 0.688062 | 5.880622 | 2.880622 | 5.080622 | 4.180622 |
S\1C(CC(=O)NCCC2=CC(OC)=C(OC)C=C2)C(=O)N(/C1=N\C)C
| 0.788079 | 6.380794 | 5.380794 | 5.780794 | 5.780794 |
ClC=1C=CC(NC=2SC=C(N2)C3=CC=CN=C3)=CC1
| 0.764706 | 6.147064 | 5.447064 | 6.147064 | 5.647064 |
S(=O)(=O)(N1CCOCC1)C2=CC(NC(=O)CCCN3C(=O)C4(NC3=O)CCCC4)=CC=C2
| 0.586062 | 7.160619 | 3.060619 | 5.760619 | 4.260619 |
O=C(N[C@@H](CC1=CC=CC=C1)CC(=O)N[C@@H](CCC(O)=O)CC(O)=O)[C@H]2[C@H](NC(=O)C[C@@H](NC(=O)C[C@@H](NC(=O)[C@H]3[C@H](N)CCCC3)CC4=CC=CC=C4)C(C)C)CCCC2
| 0.080486 | 1.704859 | -3.095141 | 0.804859 | 0.704859 |
FC=1C(C(=O)N2C(C=3C(CC2)=CC(OC)=C(OC)C3)COC4=CC=C(OC)C=C4)=C(F)C=CC1
| 0.497244 | 4.572435 | 1.072435 | 3.872435 | 2.972435 |
S1C=2CCCC2C(=C1NC(=O)C3=CC=CN=C3)C#N
| 0.911218 | 7.31218 | 6.91218 | 6.91218 | 6.11218 |
O(C(=O)C1=CC=C(NC2=NC(=NC=3C2=CC=CC3)C4=CC=NC=C4)C=C1)C
| 0.551728 | 6.317279 | 2.317279 | 4.417279 | 3.817279 |
ClC1=CC=C(CC(=O)C=2C=CC=CC2)C=C1
| 0.734063 | 5.640634 | 5.140634 | 5.240634 | 4.440634 |
ClC1=C(C=2SC(=C(N2)C3=CC=CC=C3)CC(=O)NC4=CC=CC=C4)C=CC=C1
| 0.423012 | 4.33012 | 0.93012 | 3.83012 | 2.73012 |
OC(C1=CC=CC=C1)C#CCN2CCCC2
| 0.760648 | 5.106483 | 5.006483 | 4.606483 | 4.606483 |
S(C=1N(CCNC(=O)C)C(=O)C2=C(N1)C=CC=C2)CC(=O)NC=3C=CC(CC)=CC3
| 0.428467 | 4.084671 | 2.284671 | 3.384671 | 2.584671 |
O=NN([C@@H](CC1=CC=CC=C1)CN(N=O)C)C[C@@H](N(N=O)CC)CC2=CC=CC=C2
| 0.345627 | 0.856268 | 0.856268 | 1.656268 | 0.056268 |
O=C1N(C2=CC(=C(C=C2)C)C)C(=O)NC(=O)C1C=NC3C(N)CCCC3
| 0.636665 | 5.866651 | 3.466651 | 3.366651 | 3.866651 |
ClC1=CC=C(S(=O)(=O)NCC2=NN3C(=CC(=NC3=N2)C)C)C=C1
| 0.774693 | 7.246929 | 6.446929 | 6.546929 | 6.146929 |
S(CC(=O)N1CCC(CC1)C)C=2N3C(=NN2)C=CC=C3
| 0.812175 | 6.42175 | 5.82175 | 6.02175 | 6.62175 |
FC1=CC=C(N2CCN(C3CCCN(C3)C(=O)C4=CC5=NC=CN=C5C=C4)CC2)C=C1
| 0.652707 | 8.327071 | 3.827071 | 6.827071 | 6.127071 |
BrC1=C(NC(=O)CN(C(=O)C2C(C2)C)C)C=CC=C1
| 0.924637 | 6.746374 | 7.046374 | 6.546374 | 6.746374 |
ClC1=CC=C(CNC(=O)N2[C@H]3CC[C@@H]2C(C(=C3)C4=CC=C(OCC5=CC=CC=C5)C=C4)C(OC)=O)C=C1
| 0.400028 | 4.100278 | 1.700278 | 2.900278 | 2.600278 |
O1[C@H]2[C@H]([C@@H](OC(=O)C)[C@]3(C([C@@H](C2)C)=CCC3=O)C)[C@H](C1=O)C
| 0.547525 | 3.275248 | 2.775248 | 3.975248 | 2.175248 |
O(C(=O)C1=C(O)C=C(N=C1O)C)CC
| 0.690561 | 3.805609 | 3.505609 | 3.005609 | 3.105609 |
O=C(N1CCN(C23CC4CC(C2)CC(C3)C4)CC1)CN5N=C(C(N(=O)=O)=C5C)C
| 0.571715 | 4.617146 | 2.217146 | 4.517146 | 2.917146 |
ClC=1SC(S(=O)(=O)N2CCN(CC2)C(=O)C=3C=CC(=CC3)C#N)=CC1
| 0.798691 | 7.286912 | 4.886912 | 5.686912 | 6.586912 |
O=C1N(N=C(C=2C1=CC=CC2)C=3C=CC(=CC3)C)CCC(=O)NC4=CC=C(C(=O)N(CC)CC)C=C4
| 0.387852 | 4.578516 | 0.478516 | 5.678516 | 2.178516 |
S(=O)(=O)(NC(C(=O)NCC(N1CCCC1)C=2C(OC)=CC=CC2)CCSC)C=3C(F)=CC=CC3
| 0.457057 | 3.070572 | 0.070572 | 2.570572 | 2.970572 |
O(CCN1C(=NC=2N(C(=O)N(C(=O)C12)C)C)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)C
| 0.393622 | 2.936222 | 0.536222 | 2.236222 | 1.836222 |
S(=O)(=O)(N1CCOCC1)C2=CC(=C(C=C2)C)C(=O)NC=3C=CC(=CC3)C(=O)N
| 0.781465 | 7.514653 | 5.214653 | 7.314653 | 6.314653 |
FC(F)C1(O)N(N=C(C1)C(F)F)C(=O)C=2OC(=CC2)COC3=CC=C(OCC)C=C3
| 0.646308 | 6.163082 | 3.963082 | 5.863082 | 4.763082 |
O=C(N[C@@H](C)C(=O)O)CCN1N=NC2=C(C1=O)C=CC=C2
| 0.785899 | 6.758987 | 5.858987 | 5.658987 | 5.458987 |
FC1=CC=C(CNC(=O)COC(=O)C=2C=C(NC(=O)C)C=CC2)C=C1
| 0.787438 | 7.974379 | 6.174379 | 6.674379 | 6.774379 |
O=C(N1N=C(CC1C2=CC=C(N(=O)=O)C=C2)C=3C=CC(OC)=CC3)CCC(=O)O
| 0.565567 | 3.955673 | 1.855673 | 3.755673 | 4.055673 |
ClC1=C(C2C(C(=NC(=C2C(OC)=O)C)COC(=O)N)C(OC(C)C)=O)C=CC=C1Cl
| 0.514996 | 3.149957 | 1.649957 | 1.749957 | 1.549957 |
O1CCN(C=2C=C(O)N(C2O)C=3C=C(C=CC3)C)CC1
| 0.879529 | 6.995293 | 6.595293 | 6.795293 | 6.295293 |
O=C(NC1CC(CC=2N(N=CC12)C3=CC=CC=C3)(C)C)C4=CC(OC)=C(OC)C=C4
| 0.686067 | 5.960669 | 3.360669 | 5.060669 | 5.860669 |
O(C(C(=O)NCCCN1C=CN=C1)C)C=2C3=C(OC(=O)C=C3C)C=C(C2)C
| 0.510932 | 4.809319 | 3.309319 | 3.709319 | 3.909319 |
O=C1NCCN(C1CC(=O)N(C(C)C)CCOC)CC2=CC=C(C=C2)C3=CC=CC=C3
| 0.673735 | 5.637351 | 3.737351 | 5.237351 | 4.437351 |
S1C=2N=C(N=C(N3CCC(CC3)C)C2C(=C1C(=O)NC=4C=C5OCCOC5=CC4)C)C
| 0.645653 | 7.256527 | 3.756527 | 5.456527 | 5.656527 |
O(C=1C=C2NC(=NC2=CC1)NC(OC)=O)CC=C
| 0.812657 | 5.926567 | 5.426567 | 5.326567 | 5.026567 |
S(C[C@@H](N1CCN(CCC1=O)CC(C)C)CC(C)C)C2=CC=CC=C2
| 0.641124 | 4.311245 | 3.311245 | 3.111245 | 3.211245 |
S(=O)(=O)(N)C1=CC=C(CCNC(=O)COC(=O)[C@@H](N2C(O)=C3C(CCCC3)=C2O)C)C=C1
| 0.420958 | 4.509581 | 1.609581 | 3.509581 | 3.109581 |
S1C(C(N2CCOCC2)C(NC(=O)C(C)C)C)=CC=C1
| 0.906169 | 6.061695 | 6.561695 | 5.961695 | 5.061695 |
S(C=1N=C(N=C2N(C(=O)N(C(=O)C21)C)C)CC(C)C)CC(=O)NCC3OCCC3
| 0.515466 | 4.554656 | 3.154656 | 3.354656 | 3.054656 |
BrC1=CC(CNC=2C=C(N(=O)=O)C(F)=CC2)=C(O)C(OC)=C1
| 0.616664 | 4.66664 | 4.36664 | 4.06664 | 3.96664 |
O=C1N(C(=O)NC1(CCC(C)C)C)CC(=O)NCC(=O)NC2=C(C(=CC=C2)C)C
| 0.57887 | 5.788697 | 3.688697 | 4.988697 | 2.788697 |
O=C(N1CCN(CC1)C(=O)C2=CC(OC)=C(OC)C=C2)C3=CC(OC)=CC(OC)=C3
| 0.722083 | 7.32083 | 2.92083 | 5.52083 | 6.02083 |
FC=1C=CC(C(=O)N2CCC(CC2)C=3OC=4C(N3)=CC=CC4)=CC1
| 0.715953 | 7.259529 | 4.159529 | 7.159529 | 5.259529 |
O(C=1C(NC(=O)C(C)C)=CC(C=2N=C3N(C2)C=CC=N3)=CC1)C
| 0.804071 | 6.940708 | 5.540708 | 6.140708 | 5.740708 |
S(CC=1C=2OCOCC2C=C(N(=O)=O)C1)C=3N(C(=O)C=4C(N3)=CC(=CC4)C(O)=O)CC=C
| 0.187068 | 1.370677 | -0.529323 | 1.570677 | 0.570677 |
O(C=1C(CC=C)=CC=CC1)CCOC=2C(=CC(N(=O)=O)=CC2)/C=N/NC(=O)N
| 0.21388 | 1.138802 | 0.438802 | 0.538802 | 1.038802 |
ClC1=C(N(=O)=O)C=C(/C=N/NC(=O)C2=C(N(C(=C2)C)C3=CC=C(F)C=C3)C)C=C1
| 0.376763 | 3.767631 | 0.567631 | 3.267631 | 2.167631 |
O=C1N(C2(N=C1C=3C=CC=CC3)CCCCCC2)CC(=O)NC4=CC(OC)=CC(OC)=C4
| 0.743111 | 7.031113 | 3.931113 | 6.031113 | 6.131113 |
ClC1=CC=C(S(=O)(=O)C=2N=C(OC2N3CCOCC3)CCCC)C=C1
| 0.760077 | 5.500771 | 5.200771 | 5.200771 | 5.200771 |
O(C1=CC=C(CC(=O)NCC(=O)N/N=C/C=2OC=CC2)C=C1)C
| 0.590836 | 4.708357 | 3.308357 | 4.008357 | 3.908357 |
ClC=1N=C(NNC(=O)C(OC2=CC=CC=C2)C)N=C(NCC)N1
| 0.663302 | 6.133024 | 5.033024 | 4.833024 | 4.433024 |
ClC1=CC(NC(OCCNC(OC(C)C)=O)=O)=CC=C1Cl
| 0.805038 | 6.150376 | 5.650376 | 5.550376 | 5.450376 |
S1/C(=C/C=2OC(N3CCOCC3)=CC2)/C(=O)N(CCC)C1=O
| 0.794006 | 6.240058 | 3.640058 | 5.340058 | 5.540058 |
O(C(=O)N1CCN(CC1)C(=O)C(=NC(=O)C=2C=CC(OC)=CC2)CC=3C=4C(C=CC3)=CC=CC4)CC
| 0.49111 | 4.711104 | 1.811104 | 3.411104 | 3.111104 |
S1C(C2=C(NC=3N(C(=O)NC(=O)C23)C)C4=C(C=CC(=C4)C)C)=C(O)C(=C1C)C(OCC)=O
| 0.406893 | 3.368935 | 0.468935 | 2.168935 | 2.168935 |
O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1C=2ON=C(N2)C3=CC=4CCOC4C=C3)CO
| 0.559375 | 4.393753 | 4.593753 | 4.793753 | 3.493753 |
O=C(NC1C(CCCC1)C)C=2C(=NOC2C)C=3C=CC=CC3
| 0.932837 | 8.628374 | 7.828374 | 7.728374 | 6.928374 |
S(C1=CC(NCC2=C(C=CC(=C2)O)O)=CC=C1O)(=O)(=O)O
| 0.429 | 2.690002 | 2.490002 | 2.390002 | 3.090002 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.