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
⌀ |
|---|---|---|---|---|---|
FC(F)(F)C=1C=C2N=CC=C(NC(=O)NC=3N=C(C(F)(F)F)C=CC3)C2=CC1
| 0.573116 | 6.531161 | 3.031161 | 6.231161 | 5.131161 |
ClC1=C(OCC)N=C(C(=O)NCC=2C(S(=O)(=O)N)=CC=CC2)C=C1N
| 0.685713 | 5.857127 | 4.457127 | 4.657127 | 4.957127 |
N1(C=2C(N=C1CC)=CC=CC2)CCC(C)C
| 0.762536 | 5.325361 | 4.925361 | 4.625361 | 4.125361 |
C\1=CC=CN(/C1=C/2\C(N(C(S2)=S)CC)=O)C
| 0.526522 | 1.865222 | 2.565222 | 2.165222 | 1.065222 |
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)CC)CC(=O)NC3=CC=4OCOC4C=C3
| 0.61478 | 5.847803 | 2.347803 | 4.747803 | 4.747803 |
S(C1=CC=CC=C1)CCC2=CC=NC=C2
| 0.724794 | 4.247936 | 3.947936 | 3.647936 | 3.747936 |
O1N=C(C2=C1C=3C(CC2)=CC=CC3)C(=O)NCCC4=CC=CC=C4
| 0.801797 | 8.617974 | 7.417974 | 7.917974 | 7.017974 |
C1(=NC(O)=C2C(C3=CC=CS3)=CSC2=N1)SCC4=CC=C(O4)C(=O)OC
| 0.290482 | 1.804823 | 0.504823 | 1.604823 | 0.604823 |
ClC=1C=C(N2CCN(CC2)CC3=NC(N4CCCC=5C4=CC=CC5)=NC(=N3)N)C=CC1
| 0.67156 | 8.115602 | 3.715602 | 6.615602 | 6.815602 |
O(C=1C(=CC=CC1)C)CCCCCN2C=NC=C2
| 0.697543 | 4.375432 | 4.075432 | 3.675432 | 3.775432 |
S1C=2N=CN=C(N)C2C(C3=CC=C(NC(=O)NC4=CC(C(F)(F)F)=CC=C4F)C=C3)=C1
| 0.349186 | 4.691859 | 1.291859 | 4.291859 | 2.991859 |
O1C2=C(C(CC1=O)=CN3CCN(CC3)C/C=C/C4=CC=CC=C4)C=C(O)C=C2
| 0.654965 | 7.649648 | 4.349648 | 5.749648 | 5.849648 |
FC(F)C=1N2N=CC(=C2N=C(C1)C3CC3)C(=O)NC4=C(C(OC)=O)C=CC=C4
| 0.677649 | 6.776491 | 6.176491 | 5.776491 | 4.976491 |
O=C(N1CCN(CC1)C=2C(OC)=CC=CC2)C=3C=CC(C(C)(C)C)=CC3
| 0.838284 | 7.582842 | 4.782842 | 6.382842 | 7.182842 |
S1C2=C(C(=C1NC(=O)C)C(OCC)=O)CCCNC2=O
| 0.829006 | 5.890061 | 5.690061 | 5.690061 | 4.990061 |
S(CC1=NC=CC=C1)CC(=O)NC=2C=CC=CC2
| 0.896192 | 6.861925 | 6.461925 | 5.761925 | 6.361925 |
O=C1N(C=2C(N(CC1)C(=O)C)=CC=CC2)C(C)C
| 0.761734 | 4.817344 | 5.217344 | 5.117344 | 3.817344 |
O1N=C(C=C1C(C)C)C(=O)NC=2C=C(OC)C(OC)=CC2
| 0.915683 | 7.35683 | 6.75683 | 6.55683 | 7.15683 |
O1C2=C(C(CN(C)C)=C(O)C=C2)C(C(=O)C=3C4=C(OC3)C=CC(OC)=C4)=C1
| 0.534681 | 5.246807 | 3.546807 | 3.946807 | 3.446807 |
O1C(CN(C(C=2N(N=NN2)C3CCCC3)C4=CC=5C(N=C4O)=CC(=CC5)C)CC6=CC=CC=C6)=CC=C1
| 0.294161 | 2.84161 | 0.24161 | 1.64161 | 1.64161 |
O1C=2C(N(C1=O)CCC3=CC=CC=C3)=CC=CC2
| 0.704095 | 5.740946 | 5.240946 | 5.140946 | 4.540946 |
S1C2=C(C(C3=CC(F)=CC=C3)=CN=C2)C=C1C(=O)N
| 0.778458 | 7.384582 | 6.484582 | 5.484582 | 5.684582 |
O=C1N(C=C(C=2C1=CC(OC)=C(OC)C2)C(=O)NCC=3OC(=CC3)C)CC(C)C
| 0.658577 | 5.185773 | 2.485773 | 5.585773 | 5.085773 |
S1N=C(N=C1SCC(=O)NC=2SC=CN2)C3=CC(=CC=C3)C
| 0.712151 | 6.321511 | 5.121511 | 5.521511 | 5.121511 |
FC=1C(=NC(N2C=3C(CC2)=CC=CC3)=NC1)NC
| 0.880047 | 8.200471 | 7.700471 | 6.700471 | 7.300471 |
O1C(N2C3=C(C=C2)C=C4N=C(C=C(C4=C3)C)C)[C@H](O)[C@@H](O)[C@@H](O)C1
| 0.628696 | 4.686965 | 4.286965 | 4.486965 | 3.786965 |
S1C(C=2OC(NCC3=CC=C(C=C3)C)=C(N2)C#N)=CC=C1
| 0.783405 | 5.934052 | 5.434052 | 6.034052 | 5.534052 |
FC1=CC=C(N2C(O)=C(N3CCN(C=4C=C(O)N(C4O)C5=CC=C(F)C=C5)CCC3)C=C2O)C=C1
| 0.350055 | 2.700547 | 1.100547 | 1.400547 | 1.700547 |
O1C2=C3N4C(C(NCC3=CC=C2OC1)C=5C=C(OC)C(OC)=CC5)=CC=C4
| 0.77184 | 5.518399 | 4.018399 | 6.418399 | 6.218399 |
F[C@@]12[C@H]([C@H]3[C@@]([C@@]4(OC5(O[C@@H]4C3)CCCC5)C(=O)COC(=O)C)(C[C@@H]1O)C)CC=C6[C@]2(C)C=CC(=O)C6
| 0.46568 | 2.856805 | 1.656805 | 0.656805 | 2.756805 |
BrC=1C=C(C(=O)N2CC(C(C2=O)C(OCC)=O)C3=CC=CC=C3)C=NC1
| 0.434582 | 2.145816 | 1.745816 | 1.445816 | 1.445816 |
S(=O)(=O)(N1CCCCC1)C=2C=CC(NC(=O)CCCCCN3C(=O)C=4C(C3=O)=CC=CC4)=CC2
| 0.433067 | 4.330669 | 0.530669 | 4.630669 | 3.830669 |
S(C=1N(N=NN1)CCC)CC(=O)N2CCOCC2
| 0.703739 | 3.337386 | 3.637386 | 3.937386 | 3.937386 |
ClC=1N=C(NCC2=CC=CC=C2)C=C(C=3C=4C(NC3)=NC=CC4)C1
| 0.522313 | 5.32313 | 4.72313 | 4.32313 | 4.22313 |
S(=O)(=O)(C=1C2=NC=3C(N=C2N(C1N)C)=CC=CC3)C4=CC=C(C=C4)C
| 0.598887 | 5.988869 | 4.388869 | 4.188869 | 4.188869 |
S(=O)(=O)(NCC1OCCC1)C=2C=CC(=CC2)C(=O)NC=3SC(SCC=C)=NN3
| 0.350149 | 2.30149 | 0.00149 | 2.20149 | 1.40149 |
C1=CC=C(C=2C=CC(=CC2)NC(=O)NC3=CC(=CC=C3)C)C=4C=NNC41
| 0.479819 | 6.298192 | 2.298192 | 4.998192 | 3.998192 |
S1C=2N(N=C1C=3SC=CC3)C(=NN2)C4=CC(OC)=C(OC)C=C4
| 0.565963 | 4.059634 | 2.959634 | 3.859634 | 2.959634 |
S(CNC(=O)CC12CC3CC(C1)CC(C2)C3)CC(O)=O
| 0.583714 | 3.137138 | 3.237138 | 2.837138 | 2.837138 |
C1(C2=C(SC=C2)CCC3=C1C=CC=C3)=C4CCN(CC4)C
| 0.697189 | 4.971894 | 4.671894 | 2.971894 | 6.271894 |
S(=O)(=O)(NC1=C(C=CC=C1)C)C2=CC=C(C3CC(=O)NC3)C=C2
| 0.903724 | 9.037242 | 8.437242 | 8.037242 | 8.237242 |
S(=O)(=O)(N1CCC(CC1)C(=O)N2CCC=3C2=CC=CC3)C=4C5=NSN=C5C=CC4
| 0.640491 | 7.004908 | 3.304908 | 5.004908 | 5.004908 |
S1C(NC(=O)CCCN2C(=O)C=3C(C2=O)=CC=CC3)=NN=C1C
| 0.844868 | 7.848677 | 6.848677 | 7.648677 | 7.448677 |
S(=O)(=O)(N(CC1=CC=2C(N=C1O)=C(C=CC2C)C)CC=3OC=CC3)C4=CC=5OCCOC5C=C4
| 0.438633 | 4.386331 | 1.186331 | 4.486331 | 4.586331 |
O1CCN(C(=O)CC2=NC(CC=3C2=CC(OC)=C(OC)C3)(C)C)CC1
| 0.837413 | 6.47413 | 5.07413 | 5.57413 | 6.07413 |
C1(=NOC(C2=CC(=C(C=C2)Cl)Cl)=N1)C3=NC=CC=C3
| 0.713015 | 6.530147 | 5.630147 | 5.430147 | 5.830147 |
O=C(C=1N(C=CC1)CC(=O)NCC2=NC=CC=C2)C=3C=CC=CC3
| 0.709801 | 6.398005 | 5.898005 | 5.598005 | 5.898005 |
O1C2=C(C3=C(C1=O)CCCC3)C=C(C(O)=C2)CC
| 0.784537 | 7.845375 | 6.145375 | 5.845375 | 6.645375 |
O1C2=C(OCC1)C=CC(=C2)C(=O)COC(=O)CN3C(=O)C4=C(N=C3)C=CC=C4
| 0.489791 | 5.297906 | 4.197906 | 4.597906 | 4.497906 |
O=C(NCCCN(CC)CC)N[C@@H](CC1=CC=CC=C1)C(=O)O
| 0.573125 | 3.931254 | 3.631254 | 3.131254 | 2.831254 |
S(=O)(=O)(N1CCC2=C1C=CC(=C2)C(OCC(=O)C=3C=CC=CC3)=O)C
| 0.602832 | 5.628316 | 3.928316 | 5.228316 | 4.228316 |
FC(F)(F)C=1C(C=2C3=C(C(=O)NC3)C=CC2)=CC=C(NC(=O)NC4=CC(=CC(=C4)C)C)C1
| 0.477251 | 5.87251 | 2.07251 | 4.97251 | 4.27251 |
S1/C(=C\2/C=3C(N(C2=O)CCCC)=CC=CC3)/C(=O)N=C1N4CCCCC4
| 0.763228 | 6.632276 | 4.932276 | 6.732276 | 5.932276 |
S1C2(C(=O)C3=C1C=CC=C3)C(=O)N(C(=O)N(C2=O)C)C
| 0.659564 | 4.295635 | 4.995635 | 4.395635 | 3.795635 |
FC(F)(F)C1N2N=C(C=C2NC(C1)C=3OC=CC3)C(=O)NC=4C=CC(OC)=CC4
| 0.671431 | 6.614313 | 4.214313 | 6.514313 | 4.814313 |
C1(=C(C=C(C(OC)=C1)NC(NC2=NC=C(N=C2)C#N)=O)Cl)C=O
| 0.830927 | 6.809274 | 4.709274 | 6.009274 | 5.809274 |
O=C1NC(=O)C2=NC(=C3C(=C21)C=C(OC)C(OC)=C3)CC
| 0.868868 | 7.68868 | 5.88868 | 6.78868 | 6.18868 |
S(C=1N(C(=NN1)C=2OC=CC2)C)CC(=O)NCCC
| 0.815193 | 5.551932 | 4.851932 | 5.051932 | 4.951932 |
O1N=C(N=CC=2C=3C(C=CC2O)=CC=CC3)C=C1C
| 0.708837 | 6.688366 | 5.388366 | 5.188366 | 4.988366 |
O=C(NC=1C(=CC=CC1)CC)CN(CC=2N=C(N=C(N2)N)NC=3C(=CC=CC3)C)C
| 0.528089 | 5.880887 | 3.380887 | 5.480887 | 4.880887 |
S(C=1N(CC=2OC=CC2)C(=NN1)C3=CC=CN=C3)CC(=O)C=4C=CC(OC)=CC4
| 0.323386 | 2.333861 | 1.333861 | 1.633861 | 0.533861 |
FC=1C=C(C(=O)NC=2NN=C3C2C=C(C=4N=NN(C4)CC5=CC=CC=C5)C=C3)C=CC1
| 0.451445 | 5.914447 | 1.714447 | 5.514447 | 4.914447 |
S(CC(=O)N1CCCCC1)CC(OCC(=O)NCC2=CC=C(F)C=C2)=O
| 0.693295 | 5.332947 | 4.532947 | 5.132947 | 4.332947 |
C=1(C=CC=2OCOC2C1)NC(CN3N=C(N=N3)C=4C(=CC=CC4)F)=O
| 0.778618 | 7.486182 | 6.886182 | 7.686182 | 7.586182 |
N1=C(C(O)=NC2=C1C=CC=C2)CC3=CC=CC=C3
| 0.743725 | 6.137249 | 6.037249 | 6.037249 | 5.637249 |
O(C=1C=CC(N)=CC1)CC2=CC=CC=C2
| 0.771297 | 5.612967 | 4.812967 | 4.912967 | 4.612967 |
S1C(NC(=O)CC=2SC=CC2)=NN=C1CCCCC
| 0.795213 | 5.452131 | 5.252131 | 4.752131 | 4.952131 |
OC1CN2C(N(C1)C3=CC=C(OCC)C=C3)=NC=4N(C(=O)N(C(=O)C24)CCCC5=CC=CC=C5)C
| 0.441318 | 4.013183 | 1.413183 | 2.313183 | 3.713183 |
S(C=1N=C2N(C3=C(C2=NN1)C=CC=C3)CC)CC(=O)N4CC(OC(C4)C)C
| 0.643179 | 7.231785 | 4.531785 | 5.431785 | 5.331785 |
S(=O)(=O)(N1CCCCC1)C=2C=CC(C=3N(C(SCC4=CC=C(C=C4)C#N)=NN3)CC)=CC2
| 0.481118 | 4.811179 | 1.611179 | 3.011179 | 3.711179 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C(F)=CC=C(C4)C)C=C3)=C1)C(=NC=C2C(=O)NC)N
| 0.351586 | 4.215857 | 1.215857 | 4.215857 | 2.915857 |
S1C=C(C2=CC=3OCOC3C=C2)C(=C1N)C#N
| 0.836737 | 6.467368 | 5.667368 | 5.567368 | 5.867368 |
S1C(=NN=C1COC)NC(=O)CSC2=CC=C(C=C2)C
| 0.831259 | 6.312591 | 5.312591 | 5.712591 | 5.312591 |
S(=O)(=O)(N1CC(CCC1)C)C=2C=CC(NC(=O)C=3C=C(N4N=NN=C4)C=CC3)=CC2
| 0.670501 | 8.40501 | 3.70501 | 6.10501 | 6.30501 |
IC=1N(N=NC1C2=CC=3C(=NNC3N)C=C2)CC4=CC=CC=C4
| 0.503129 | 4.231287 | 3.631287 | 3.631287 | 3.431287 |
S1C=2CC(CCC2N=C1N)C3=CC=CC=C3
| 0.817595 | 5.275945 | 6.075945 | 5.975945 | 5.575945 |
ClC1=CC=2C(=C(CN3CCOCC3)C(O)=NC2C=C1)C4=CC=CC=C4
| 0.769013 | 7.590129 | 6.590129 | 5.590129 | 4.990129 |
S(C=1N=C(C(F)(F)F)C=C(N1)C=2OC=CC2)CC(=O)NC3=CC4=C(C=C3)CCC4
| 0.466942 | 5.169424 | 3.669424 | 5.269424 | 3.869424 |
S(CCN1CCCCC1)C=2N(C3=C(N2)N(C(=O)NC3=O)C)CC4=CC=C(C=C4)C
| 0.628085 | 5.580854 | 4.780854 | 4.480854 | 4.380854 |
O(C1=CC(C=2N=C3N(C2)C=CC=C3)=CC=C1OC)C
| 0.72042 | 5.704199 | 5.004199 | 4.304199 | 4.904199 |
FC(F)(F)C1=CC(NC(=O)NC=2C=CC(C3=C(N4N=CC(=C4N=C3)C5=CN(N=C5)C)N)=CC2)=CC=C1
| 0.325122 | 5.351222 | 1.551222 | 4.251222 | 2.851222 |
S1C(CN2C(=C(C=C2C)C(=O)CSC=3OC(=NN3)C=4C=CC(OC)=CC4)C)=CC=C1
| 0.275891 | 2.158912 | -0.241088 | 1.658912 | 1.458912 |
S1C2=C(C(C3=C(F)C=C(F)C=C3)=CN=C2)C=C1C(=O)N
| 0.786623 | 6.766225 | 6.266225 | 5.666225 | 4.966225 |
O=C1N(CC=2C=C(C(OC)=CC2)C(=O)NC3=CC=C(OC)N=C3)C(=O)C=4C1=CC=CC4
| 0.619037 | 6.590369 | 2.690369 | 6.090369 | 7.090369 |
S(=O)(=O)(NCCC(=O)N1CCN(CC1)CC2=CC=CC=C2)C3=CC=4CCN(C4C=C3)C(=O)CC
| 0.619102 | 6.391024 | 4.091024 | 6.291024 | 6.091024 |
O1C=2C=3N(C(CCC3C=CC2)C)C4=C1C=C(C(=C4)C#N)C#N
| 0.734206 | 5.942064 | 5.442064 | 5.642064 | 5.042064 |
O1C(CCC1)CNC=2N=C3CC(CC(=O)C3=C(N2)C)C
| 0.915283 | 7.552833 | 7.252833 | 7.352833 | 7.052833 |
S(C=1N2C(=NC(=C2O)CC(=O)NCC=3OC=CC3)C4=C(N1)C=CC=C4)CC5=CC=C(C=C5)C
| 0.272648 | 3.326477 | -0.373523 | 1.826477 | 1.926477 |
S(=O)(=O)(C=1C2=NC=3C(N=C2N(C1N)CCOC)=CC=CC3)C=4SC=CC4
| 0.564156 | 3.441556 | 3.641556 | 3.141556 | 2.941556 |
O1C(=NC(=C1NCCC2=CC=C(OC)C=C2)C#N)C3=CC(OC)=C(OC)C=C3
| 0.634809 | 5.348085 | 3.148085 | 5.048085 | 4.948085 |
C1(C(F)(F)F)=C(N2C=NC=C2)C=CC=C1
| 0.710201 | 4.502013 | 4.402013 | 3.802013 | 3.702013 |
S1C=2N=C(O)N3N=C(N=C3C2C=C1)C=4C=CN=CC4
| 0.572405 | 4.424049 | 4.124049 | 4.024049 | 2.624049 |
S1/C(/N(C=2C1=CC=C(OC)C2)C)=C/3\S/C(/N(C3=O)CC)=N\C4=CC(O)=CC=C4
| 0.752928 | 6.529284 | 3.629284 | 6.429284 | 5.429284 |
O=C(N)C=1N=C2N(C1C3=NC(=NC=C3)NC4=CC(N5CCN(CC5)C)=CC=C4)C=CC=C2
| 0.502836 | 5.428358 | 2.528358 | 5.028358 | 4.228358 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C=3C=CC=CC3)C(=O)NC4=NOC(=C4)C
| 0.575095 | 6.450946 | 4.150946 | 5.450946 | 4.650946 |
C1(=NC=2C(=CC=CC2)SC3=C1C=CC=C3)N4CCN(CC4)CCOCCO
| 0.80487 | 7.048695 | 5.448695 | 5.748695 | 5.048695 |
ClC=1C(C2=NOC(=C2C(=O)N3C=4C(N=C3)=CC(=C(C4)C)C)C)=C(Cl)C=CC1
| 0.438766 | 2.787658 | 3.387658 | 3.287658 | 3.587658 |
S(=O)(=O)(N(C)C)C1=CC=C(C(=O)NC=2C=3C(OC2C(OCC)=O)=CC=CC3)C=C1
| 0.619108 | 6.49108 | 2.49108 | 5.29108 | 4.99108 |
O=C(NC1CCCC1)C(N(C2=CC=3OCOC3C=C2)C(=O)CNC(=O)C=4OC=CC4)C5=CC=NC=C5
| 0.497652 | 4.776516 | 1.576516 | 3.476516 | 3.776516 |
O1N=C(C=C1C=2C(C(=O)NCC3=CC=CC=C3)=CC=CC2)C
| 0.79932 | 7.493196 | 6.393196 | 7.093196 | 6.393196 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.