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(N/N=C(/C1=CC=C(N(=O)=O)C=C1)\C)C2=CC(N/N=C(/C3=CC=C(N(=O)=O)C=C3)\C)=CC=C2
| 0.286852 | 4.368518 | 1.268518 | 3.468518 | 2.368518 |
O=C\1N(C2=C(/C1=N/OCC)C=CC=C2)C3=CC=CC=C3
| 0.800954 | 6.409538 | 6.209538 | 5.709538 | 4.909538 |
O=C(C12CC3CC(C1)CC(C2)C3)COC(O)C=4NC(O)=CC4
| 0.730003 | 5.800028 | 5.800028 | 5.600028 | 5.300028 |
O(C(=O)[C@@]12C[C@H](C(=O)N(C1=CCC2)CCCCCCCC)CC(=O)NCC3=CC(OC)=C(OC)C=C3)CC
| 0.250069 | 1.100694 | -1.899306 | -0.199306 | 0.000694 |
ClC1=CC(C=NNC(=O)C2=CC=CN=C2)=C(O)C=C1
| 0.666045 | 5.060447 | 4.460447 | 4.560447 | 4.460447 |
S(CC(=O)NC=1C=C2OCCOC2=CC1)C=3N(N=NN3)C4=C(OC)C=CC(OC)=C4
| 0.56516 | 5.251595 | 3.551595 | 4.551595 | 4.351595 |
FC=1C=C(CCN2[C@@H](CNC(=O)C2=O)CC=3C=CC(O)=CC3)C=CC1
| 0.811924 | 7.119244 | 7.019244 | 6.619244 | 6.519244 |
S(CC(=O)N(CC(=O)NC=1C=C(F)C=CC1)C)C2=CC=C(C=C2)C
| 0.816494 | 7.464937 | 6.264937 | 6.764937 | 6.664937 |
O=C(N(CCC)CCC)C=1C(C(=O)N(CCC)CCC)=CC=CC1
| 0.643741 | 3.137415 | 3.637415 | 3.237415 | 2.037415 |
FC=1C=CC(NC=2C(N(=O)=O)=CN=CC2)=CC1
| 0.653324 | 4.333243 | 4.033243 | 3.933243 | 3.833243 |
S(=O)(=O)(/N=C\1/C=2C(C(=O)C=C1)=CC=CC2)C3=CC=C(CC)C=C3
| 0.870422 | 8.804219 | 7.504219 | 8.204219 | 7.504219 |
O(C1=CC(C(=O)NC2=C(C3=NN(N=N3)CC(=O)NC4=NOC(=C4)C)C=CC=C2)=CC(OC)=C1)C
| 0.402266 | 4.822663 | 0.522663 | 4.822663 | 4.022663 |
S1C2=C(C3(NC(=O)N(C3=O)CC(=O)N(CCOC)CCOC)CCC2)C=C1
| 0.66247 | 3.924696 | 3.224696 | 3.824696 | 2.724696 |
ClC1=C(C=C(S(=O)(=O)NC=2C=CC(=CC2)C(=O)O)C=C1)C(=O)NC=3C=CC=CC3
| 0.544766 | 6.447655 | 2.547655 | 5.147655 | 4.747655 |
O(C=1C=CC(=CC1)/C=N/NC(=O)C=2N=CC=CC2)C(=O)C=3OC=CC3
| 0.334732 | 3.247322 | 0.147322 | 1.947322 | 2.647322 |
ClC=1C(CN2C(=O)C=3C(=C(SC3N=C2)C(=O)NC4=C(OC)C=CC=C4)C)=CC=CC1
| 0.487586 | 5.675855 | 1.675855 | 4.775855 | 3.375855 |
BrC1=CN2C(CC(=O)N3CCCC3)=C(N=C2C=C1)C4=CC(OC)=C(OC)C=C4
| 0.5984 | 4.683997 | 4.783997 | 4.083997 | 3.583997 |
O=C(NC1CC2N(C(C1)CCC2)CC=3N(N=NN3)CCOC)C
| 0.81286 | 5.828604 | 5.528604 | 5.428604 | 4.828604 |
ClC1=CC=C(CNS(=O)(=O)C=2C=3C(=NC=CC3)C(OCC)=CC2)C=C1
| 0.710689 | 6.506894 | 5.106894 | 6.306894 | 5.306894 |
O1C(C(=O)NCC=2OC=CC2)=CC=C1N(=O)=O
| 0.643061 | 3.830605 | 3.630605 | 3.530605 | 3.530605 |
O(C1=NC=2N(C(=O)C(=NC2C=N1)C)CCOC)C3=CC=C(OC)C=C3
| 0.676172 | 5.361722 | 4.861722 | 4.761722 | 3.961722 |
O=C(C1=CN(N=C1)C2=CC=CC=C2)C3=C(O)C=CC=C3
| 0.739969 | 6.199687 | 6.399687 | 6.299687 | 6.399687 |
S(CC(=O)C=1C=CC(OC)=CC1)C=2N=C(O)C=CN2
| 0.512372 | 3.123722 | 2.723722 | 3.023722 | 2.323722 |
S=C1N(CC2=CC=CC=C2)C(=O)C(C(=O)N1)C=NC=3C(OC)=CC=C(OC)C3
| 0.460166 | 2.601658 | 1.801658 | 2.301658 | 1.601658 |
S(=O)(=O)(N1CCC(CC1)C)C=2C=CC(=CC2)C(=O)N(CCC)CC(=O)NC3=C(C=CC=C3)C
| 0.632492 | 5.924923 | 2.524923 | 6.124923 | 4.624923 |
S1CCN(C(C(=O)C=2C=3C(NC2)=CC=CC3)C)CC1
| 0.874341 | 6.843413 | 6.943413 | 6.243413 | 5.643413 |
ClC1=C(N2C(=O)C3=C(NC2=O)C=CC=C3)C=CC(Cl)=C1
| 0.751185 | 6.411846 | 7.011846 | 6.711846 | 5.011846 |
S(C(C(=O)NC1CC1)C)C=2N(C(=NN2)C=3C=CN=CC3)C4=CC=C(F)C=C4
| 0.661863 | 5.318635 | 4.118635 | 3.118635 | 4.218635 |
OCC1(CN(C2CCCC2)CCC1)CC3=CC=CC=C3
| 0.910055 | 6.900554 | 7.100554 | 7.400554 | 6.900554 |
BrC1=CC=C(C=2NN=CC2/C=C(\C(O)=O)/C#N)C=C1
| 0.672449 | 5.124493 | 4.224493 | 4.424493 | 3.924493 |
ClC1=C(N2CCOCC2)C(=O)N(CCC3=CC=CC=C3)C1=O
| 0.786546 | 6.365456 | 5.665456 | 5.465456 | 5.665456 |
O1CCN(CCCNC(=O)CN2N=C(C(N(=O)=O)=C2C)C)CC1
| 0.43774 | 2.477404 | 1.977404 | 1.577404 | 1.477404 |
BrC1=CC=C(S(=O)(=O)CCC(=O)NC2=C(F)C=C(Cl)C=C2)C=C1
| 0.793724 | 6.537237 | 5.737237 | 6.237237 | 6.137237 |
O=C(NCC(N(C)C)C1=CC=CC=C1)C2CCN(CC2)C(=O)/C=C/C3=CC=CC=C3
| 0.71897 | 5.889702 | 2.989702 | 5.689702 | 5.089702 |
FC1=C(N2CCOCC2)C=C(N3CCN(CC3)C(OCC)=O)C(N(=O)=O)=C1
| 0.57994 | 3.899396 | 1.599396 | 3.299396 | 2.199396 |
S=1(O)(O)=CC(=NC(=O)CN2C(=O)/C(/SC2=O)=C/C3=CC=C(OC)C=C3)CC1
| 0.580493 | 5.604929 | 3.504929 | 3.304929 | 3.304929 |
ClC1=C(N(N=C1)C)C(=O)NC=2SC(=C(C2C(OC)=O)C)C
| 0.879706 | 6.497061 | 6.497061 | 5.997061 | 5.097061 |
ClC=1C=C(C=2C3=C(N(C(=O)N(C3=O)C)C)N=C(N)C2C#N)C=CC1OC
| 0.727715 | 5.777145 | 4.077145 | 3.077145 | 4.677145 |
ClC=1C2=C(SC1C(=O)NC=3C=C(C=4OC5=C(N4)C=C(OC)C=C5)C=CC3)C(N(=O)=O)=CC=C2
| 0.226544 | 3.865437 | -0.234563 | 2.765437 | 2.065437 |
FC1=C(NC(=O)N2CC(OC(C2)C)C)C=CC(F)=C1
| 0.851904 | 6.81904 | 7.01904 | 6.01904 | 5.91904 |
S1C2=C(CCCCCC2)C(=C1NC(=O)C=3C=CN=CC3)C(=O)N
| 0.906815 | 8.368151 | 6.468151 | 7.868151 | 6.268151 |
S1C=C(N=C1NC(=O)C(=O)NCC2=NC=CC=C2)C34CC5CC(C3)CC(C4)C5
| 0.777201 | 7.572008 | 5.272008 | 7.172008 | 6.172008 |
ClC=1C(=NC=C(C1)C(F)(F)F)C(C(=O)N2CCN(CC2)C3=CC=C(Cl)C=C3)C
| 0.695474 | 6.75474 | 3.95474 | 5.85474 | 5.35474 |
O=C(N/N=C/C=1C=2C(N(CC=3C=4C(C=CC3)=CC=CC4)C1)=CC=CC2)CC#N
| 0.424567 | 4.545667 | 1.545667 | 3.645667 | 3.145667 |
S1C(=C([N+]2=CC(=CC=C2)C)N=C1O)/C=N/NC(=O)C3=CC=CN=C3
| 0.428592 | 3.185921 | 1.885921 | 2.685921 | 1.585921 |
O=C(NN1CCCCC1)NC2=C(OC)C=CC=C2
| 0.863266 | 6.432656 | 6.332656 | 6.032656 | 6.532656 |
S1N=NC(=C1C(=O)NC2CC(CC=3N(N=CC23)C=4C(=CC=CC4)C)(C)C)C
| 0.749214 | 7.092138 | 3.592138 | 4.992138 | 4.892138 |
S(=O)(=O)(N1CCN(C23CC4CC(C2)CC(C3)C4)CC1)C5=C(OC)C=CC(OC)=C5
| 0.732993 | 5.629926 | 3.929926 | 4.329926 | 4.429926 |
BrC1=CC2=NC(C=3N(N=NN3)C4=C(C=CC=C4C)C)=C(O)N=C2C=C1
| 0.558081 | 5.18081 | 4.28081 | 3.78081 | 3.38081 |
ClC=1C=C(N2C=3N=CN=C(N(C4CCCCC4)C)C3C(=C2)C5=CC=CC=C5)C=CC1
| 0.379918 | 3.799179 | 0.099179 | 1.099179 | 3.799179 |
ClC=1C=C2C3=C(NC2=CC1)[C@]4(N(CC3)C(=O)[C@H](C[C@@H]4C(=O)N5CCOCC5)CC(=O)NCC=6OC=CC6)CCC7CCCC7
| 0.361481 | 2.714806 | 0.414806 | 1.914806 | 3.314806 |
O=C1N(C(=C(CC1CC(=O)NCC=2OC=CC2)C(=O)N3CCCCCC3)C)CCCC
| 0.684295 | 5.042951 | 4.342951 | 3.942951 | 4.742951 |
ClC=1C=C2N(C(=NC2=CC1Cl)CCNC=3SC=C(N3)C4=CC=C(Cl)C=C4)CCOCCO
| 0.263946 | 1.539461 | -0.960539 | 0.939461 | 1.139461 |
S(C(C)C(=O)O)C=1N=C(C2=CC=CC=C2)C=C(N1)C(F)(F)F
| 0.684312 | 5.943116 | 4.943116 | 5.343116 | 4.343116 |
ClC=1C=C(CCNC(=O)C2=CC(OC3CCN(CC3)C(=O)C)=C(OC)C=C2)C=CC1
| 0.726637 | 6.966368 | 4.966368 | 6.566368 | 6.566368 |
ClC=1C(CN(C(C(=O)NC2CCCC2)CCC)C(=O)C=3SN=C(C3N)C(=O)N)=CC=CC1
| 0.509184 | 2.59184 | 2.59184 | 0.69184 | 1.89184 |
S1N=C(C(N)=C1C(=O)N(CC(=O)NC2CCCCC2)CC3=CC=C(F)C=C3)C(=O)N
| 0.614947 | 4.949475 | 4.749475 | 4.049475 | 4.049475 |
ClC1=CC=C(C2CN(C(=O)C2)C(=O)C=3C=CC(OC)=CC3)C=C1
| 0.809573 | 6.895734 | 5.095734 | 6.495734 | 5.695734 |
O=C(NCC1=CC=NC=C1)C=2C=CC(N3C(=CC=C3C)C)=CC2
| 0.80259 | 7.325897 | 5.125897 | 6.625897 | 6.225897 |
S(=O)(=O)(/N=C(\N(CC)CC)/C=1C=CC=CC1)C=2C(=CC=CC2)C
| 0.622867 | 4.028668 | 4.528668 | 2.628668 | 2.928668 |
S1C(C2=C(OC)C=C([C@H]3N4[C@](C=5C3=C(O)N(C5O)CC)(CCCC4)C(OC)=O)C=C2)=CC(=C1)C(=O)C
| 0.362289 | 3.322891 | -0.077109 | 0.322891 | 1.322891 |
S(CC(=O)N1CCN(CC1)C=2C(F)=CC=CC2)C=3N=C(NN3)C=4C=CC=CC4
| 0.670644 | 6.706444 | 4.106444 | 6.606444 | 5.606444 |
O=C(N1CCN(CC1)C2=CC(OC)=CC=C2)CN3N=CC4=C3C=5C(OC4=O)=CC=CC5
| 0.473946 | 5.739458 | 2.139458 | 4.139458 | 4.039458 |
S(=O)(=O)(C=1N=C(OC1SCC)C=2C=CC=CC2)C3=CC=CC=C3
| 0.645765 | 4.357648 | 5.057648 | 4.957648 | 3.657648 |
S(=O)(=O)(N1CCCC1)C=2C=CC(=CC2)C=3N(C(SCC(=O)NCCCOCC)=NN3)C
| 0.397309 | 2.473092 | 0.073092 | 2.773092 | 1.873092 |
O([C@@H]1C[C@H]2[C@]3(N(CCC3)C(=O)CCC2)CC1)C(=O)N4CCOCC4
| 0.736244 | 5.662444 | 5.262444 | 4.562444 | 5.562444 |
S(=O)(=O)(NC1=C(OC)C=C(OC)C=C1)C2=CC=3N(CCOC3C=C2)C(=O)C
| 0.838782 | 7.787819 | 6.187819 | 6.387819 | 6.087819 |
S(=O)(=O)(NC=1SC=CN1)C2=CC=C(NC(=O)C3=CC=C(N=S(O)(=O)C)C=C3)C=C2
| 0.523989 | 5.039886 | 2.339886 | 4.639886 | 3.439886 |
C1(=CC=C(N=N1)NCCN2CCOCC2)C=3C=CC=CC3
| 0.908362 | 8.383619 | 6.883619 | 7.483619 | 6.583619 |
O=C(NCC12CC3(CC(C1)CC(C2)C3)CNC(=O)N4CCCC4)N5CCCC5
| 0.776811 | 7.268108 | 5.268108 | 7.068108 | 6.868108 |
S(=O)(=O)(NC1CCCCC1)C=2C=CC(=CC2)C(=O)NC=3SC(=NN3)CC
| 0.784315 | 8.743148 | 4.643148 | 7.343148 | 6.643148 |
ClC1=CC=C([C@@H]2C=C(CC(=O)C2)C3=CC=C(OC)C=C3)C=C1
| 0.807186 | 7.971856 | 6.171856 | 6.671856 | 6.371856 |
S1SC(=S)N(CC2=CC=CC=C2)C1=NC(=S)N(C)C
| 0.624308 | 1.643085 | 3.143085 | 2.443085 | 1.543085 |
S=C1N(CN(C2CCCCC2)CN1)CCC3=CC=CC=C3
| 0.861693 | 7.616929 | 6.516929 | 6.716929 | 6.316929 |
O=C1N(C=2C3=C1C=CC=C3C=CC2)C(C)C(=O)N
| 0.867456 | 7.674561 | 6.774561 | 6.774561 | 6.974561 |
BrC=1C=C(C(=O)CC2(O)C3=C(NC2=O)C=CC=C3)C=CC1
| 0.840257 | 7.902573 | 7.302573 | 7.402573 | 6.302573 |
S1C(C(OC=2C=CC(NC(=O)C)=CC2)=O)=CC=C1
| 0.682377 | 4.823773 | 4.123773 | 4.023773 | 3.823773 |
S=C1N(N=C(N1C)C=2C=CC(OC)=CC2)CC(=O)NCCC3=CC=CC=C3
| 0.638398 | 5.483978 | 3.783978 | 5.583978 | 4.483978 |
FC=1C=C(OCC=2ON=C(C(=O)N3CCN(C4CCCCC4)C(=O)C3)C2)C=CC1F
| 0.744336 | 7.443361 | 4.643361 | 7.743361 | 7.243361 |
S1C=2N(N=C(C2N(CCCC(=O)NCC3=CC=C(OC(C)C)C=C3)C(=O)C1)C)C4=CC=CC=C4
| 0.48997 | 4.499705 | 1.899705 | 4.699705 | 4.099705 |
FC(F)(F)C=1C=CC(NC(=O)CC2(CCCC2)CC(=O)O)=CC1
| 0.855596 | 7.155961 | 7.555961 | 6.855961 | 5.755961 |
FC(F)(F)C1=CN(C(=O)C=C1)CC=2C=C(C(ON=C(N)C=3C=CC(=CC3)C)=O)C=CC2
| 0.290038 | 4.400379 | 1.700379 | 4.100379 | 3.000379 |
S1(=O)(=O)C=2C(C(=O)C3=C1C=CC=C3)=CC=C(C(=O)N4CCN(CC4)CC)C2
| 0.67402 | 7.440201 | 4.140201 | 5.840201 | 4.840201 |
S(=O)(=O)(N1CCOCC1)C=2C=C(NS(=O)(=O)C=3SC=CC3)C(N4CCCC4)=CC2
| 0.714284 | 5.542836 | 3.942836 | 4.442836 | 4.442836 |
S(C1=NC(=NC=2N(CC(C)C)C=NC21)N)CCC3=CC=CC=C3
| 0.55489 | 4.148902 | 3.348902 | 3.948902 | 3.448902 |
S(CC(=O)NC=1N(N=C(C(C)(C)C)C1)C2=CC=CC=C2)C=3N(C4=CC=C(OC)C=C4)C=NN3
| 0.407369 | 4.473694 | 0.773694 | 3.073694 | 2.673694 |
O1C(C(=O)N(CCC(C)C)C2C(N(CCCC)C(=O)NC2=O)=N)=CC=C1C3=CC=C(N(=O)=O)C=C3
| 0.384518 | 3.245183 | 0.345183 | 2.145183 | 1.345183 |
O=C(NC1=C(OC)C=C(N(=O)=O)C=C1)CN2CCCC2
| 0.653881 | 4.138805 | 4.338805 | 4.038805 | 3.738805 |
ClC1=CC=C(S(=O)(=O)N2C=3C(N=C2)=CC=CC3)C=C1
| 0.729553 | 5.395533 | 5.795533 | 5.795533 | 4.995533 |
BrC=1C=CC(=CC1)C(=O)N/N=C/C2=CC=C(F)C=C2
| 0.683517 | 5.435167 | 3.935167 | 5.135167 | 4.535167 |
FC1=C(NC(=O)C2=NOC(C3=C(OC)C=CC(OC)=C3)=C2)C=CC(F)=C1
| 0.747238 | 7.172384 | 4.572384 | 6.372384 | 6.472384 |
ClC=1C(S(=O)(=O)N2C3C(CN(S(=O)(=O)C4=CC=C(C=C4)C)C(C3)C5=CC=CC=C5)C(=O)C[C@H]2C6=CC=CC=C6)=CC=CC1
| 0.252845 | 2.528448 | -1.371552 | 0.028448 | 3.128448 |
C1=CC(CNC2=NC(N3CCSCC3)=NC=C2)=C4C(=C1)C=CC=C4
| 0.784782 | 8.647815 | 5.547815 | 6.647815 | 6.547815 |
FC1=CC=C(CNCCC=2C=3C(NC2)=CC=CC3)C=C1
| 0.679307 | 5.493075 | 5.293075 | 4.793075 | 4.693075 |
O=C1N(C2=CC=C(C=C2)C)C(=O)NC3=C1C=CC(=C3)C(=O)NCC4=CC=CC=C4
| 0.566538 | 7.06538 | 3.56538 | 6.36538 | 4.36538 |
S(=O)(=O)(NC=1C=CC=CC1)C(F)(F)C(=O)N2CCOCC2
| 0.893444 | 7.334442 | 6.634442 | 6.334442 | 7.434442 |
S1C2=NC(=NC(O)=C2C(=C1C)C)CN(C3CCCCC3)C(=O)COC
| 0.881815 | 6.718154 | 7.718154 | 6.418154 | 5.718154 |
S(CC(=O)NC1CCCC1)C2=NC=NC3=C2OC=4C3=CC=CC4
| 0.586337 | 5.263368 | 4.563368 | 4.763368 | 4.463368 |
N=1C2=C(C=CC=C2)C=CC1COC=3C=C(C(O)CCCCC)C=CC3
| 0.558318 | 5.083177 | 4.183177 | 3.983177 | 4.583177 |
S1C(C2=NC(N3N=CC(=C3)C)=NC(=C2)C(F)(F)F)=CC=C1
| 0.724373 | 5.643729 | 4.343729 | 5.943729 | 5.143729 |
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