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(CCC1=NC=CC=C1)CCC(=O)NC2=NC=CC=C2
| 0.795613 | 5.456125 | 5.356125 | 5.056125 | 5.656125 |
S(=O)(=O)(C=1N=C(OC1N2CCCCCC2)C=3OC=CC3)C4=CC=CC=C4
| 0.684712 | 5.847118 | 5.647118 | 5.847118 | 4.147118 |
S(=O)(=O)(N1CCCC1)C=2C=CC(=CC2)C(=O)NC3CCCC3
| 0.923392 | 7.633916 | 6.433916 | 7.433916 | 7.033916 |
[C@@]12([C@@]3([C@H]([C@@H]4CC(F)=C5[C@@]([C@H]4[C@H](C3)O)(CCC(=O)C5)C)C[C@H]1OC(O2)(C)C)C)C(O)C=O
| 0.646938 | 4.069382 | 3.569382 | 2.369382 | 3.569382 |
FC(F)(F)C1=NC=2N(N=C(C2C(O)=C1)C)C3=CC=CC=C3
| 0.74729 | 6.672899 | 6.472899 | 5.772899 | 4.972899 |
S(=O)(=O)(N1CCCN(CC1)CC(=O)NC=2C=C3OCOC3=CC2)C4=CC=C(OC)C=C4
| 0.720654 | 6.806536 | 3.806536 | 6.906536 | 5.906536 |
S1C(CCC)=CC(=C1NC(=O)C2=C(OC=C2)C)C(=O)N
| 0.888014 | 7.280145 | 7.080145 | 6.680145 | 5.780145 |
S1C=2N=C(SCC(=O)NC3=C(OC)C=CC=C3)N(C(=O)C2C(=C1C)C)CC=4OC=CC4
| 0.327174 | 2.37174 | -0.32826 | 1.37174 | 2.47174 |
O=C(NC=1C=C2C(C=3C=CC=CC3)=CNC2=NC1)C4=CC(OC)=CC=C4
| 0.57355 | 6.7355 | 2.6355 | 5.3355 | 4.9355 |
S1C=C(C2=CC3=C(C=C2)C=NC(NCCO)=C3)C=C1
| 0.763741 | 6.13741 | 5.33741 | 5.13741 | 5.13741 |
O=C1C(C(N(C1=O)CCC2=CC=CC=C2)C3=CC(OC)=C(O)C=C3)C(=O)C=4OC(=CC4)C
| 0.348033 | 3.680328 | 0.680328 | 3.380328 | 1.580328 |
O(CC(=O)N1CCN(C2=CC=C(OC)C=C2)CC1)C3=CC=CC=C3
| 0.846182 | 7.261821 | 6.361821 | 6.961821 | 7.261821 |
N=1C(N2C=NC=C2)=NC(=NC1N(C3=CC=CC=C3)C)NCCCC
| 0.673884 | 5.338839 | 4.438839 | 5.838839 | 4.238839 |
O(C=1C(N2C(O)=CC=C2O)=CC=CC1)C(=O)CC3=CC=CC=C3
| 0.573807 | 4.538068 | 4.838068 | 4.238068 | 3.038068 |
S1C(NC(=O)NC=2C=CC(CN3CCN(CC3)CC)=CC2)=CC=C1
| 0.872223 | 7.122228 | 4.622228 | 7.322228 | 6.722228 |
S(=O)(=O)(NC(C=1C=C(OC)C(OCC)=CC1)CC(O)=O)C2=CC=C(C=C2)C
| 0.679177 | 4.891775 | 4.991775 | 5.191775 | 3.591775 |
S(=O)(=O)(C=1C2=NC=3C(N=C2N(C1N)CC=4OC=CC4)=CC=CC3)C5=CC=CC=C5
| 0.490365 | 4.803646 | 2.803646 | 2.803646 | 3.903646 |
S(=O)(=O)(NC1=CC=C(C(=O)N2CCN(C3=CC=C(OC)C=C3)CC2)C=C1)C=4C=C(F)C=CC4
| 0.596955 | 5.269549 | 3.469549 | 4.969549 | 5.669549 |
S(=O)(=O)(N1CCN(CC1)C2=NC=CC=C2)C=3C=C(C=CC3F)C(=O)NC4=CC=C(OCC)C=C4
| 0.552908 | 6.829083 | 2.729083 | 5.529083 | 4.529083 |
O=C1N(C2CCCCC2)C(=O)CC(N3CCC=4C(C3)=CC=CC4)=N1
| 0.796943 | 6.569427 | 6.669427 | 6.269427 | 6.169427 |
O=C1NC(=O)C=2N=CC=3C(C21)=CC(OC)=C(OC)C3
| 0.817041 | 6.67041 | 6.37041 | 5.77041 | 5.77041 |
O1C23C(C(C1(C=C2)C)C(=O)NC4=NOC(=C4)C)C(=O)N(C3C(=O)NCC5=CC=CC=C5)CCC(C)C
| 0.548089 | 5.480889 | 2.880889 | 4.180889 | 4.580889 |
FC1=C(C(=O)N2CCN(C=3C(F)=CC=CC3)CC2)C(F)=CC=C1
| 0.848938 | 7.389379 | 8.189379 | 6.689379 | 6.489379 |
O1C(=NN=C1C=2OC=CC2)C3=CC(OCC)=C(OCC)C=C3
| 0.689371 | 5.393715 | 3.993715 | 5.093715 | 4.993715 |
S(=O)(=O)(NC=1C=CC(C=2C=C3C(NN=C3N)=CC2)=CC1)C
| 0.689918 | 6.899179 | 5.199179 | 5.599179 | 4.999179 |
S(=O)(=O)(N1N=C(N=C1SC)C=2OC=CC2)CC
| 0.78469 | 4.046895 | 4.546895 | 4.346895 | 3.346895 |
FC=1C=CC(NC(=O)N2C(CCC2)C(O)=O)=CC1
| 0.844219 | 6.242195 | 6.342195 | 6.042195 | 5.742195 |
S=C(N(C)C)C=1C=C(OC)C(O)=CC1
| 0.753764 | 4.137644 | 3.037644 | 3.337644 | 3.237644 |
O1CCN(CC1)C(=O)COC2=C(OCC)C=C(C=C2)C(OCC(=O)C=3C=4C(NC3C)=CC=CC4)=O
| 0.370323 | 4.203227 | -0.296773 | 4.303227 | 3.003227 |
ClC1=CC=C(N2N=CC3=C2N=CN=C3N4CC(CCC4)C(OCC)=O)C=C1
| 0.641724 | 5.717238 | 2.817238 | 4.817238 | 4.117238 |
N1(C2=NNC(=C2)C3=CC=CC=C3)CCCCCC1
| 0.872837 | 7.628368 | 7.128368 | 7.228368 | 6.428368 |
FC(F)C=1N2N=CC(=C2N=C(C1)C=3C=CC=CC3)C(=O)NC4=NOC(=C4)C
| 0.589966 | 6.199662 | 4.399662 | 6.099662 | 4.699662 |
S1C=2N(N=C1C3=CC=4OCOC4C=C3)C(=NN2)CN5C=6C(N=C5)=CC=CC6
| 0.481635 | 4.716347 | 2.916347 | 4.916347 | 4.416347 |
O=C(NC=1C=CC=CC1)C2(C(C(CC2)C(OC)=O)(C)C)C
| 0.869073 | 6.89073 | 5.39073 | 5.69073 | 5.39073 |
ClC1=C(OCC(=O)NC=2C=CN=CC2)C=C(Cl)C(Cl)=C1
| 0.859601 | 7.196009 | 5.896009 | 6.296009 | 6.096009 |
S(CC(=O)N(CC=1ON=C(N1)C=2C=CC=CC2)C(C)C)C3=CC=C(C=C3)C
| 0.560997 | 5.209973 | 3.309973 | 4.209973 | 4.109973 |
S(C=1N(N=NN1)C=2C=C(OC)C(OC)=CC2)CC(=O)NC3=NC(=CC=C3)C
| 0.615892 | 5.35892 | 3.95892 | 4.75892 | 4.65892 |
O(C1=C(OC)C=C(C(=O)N(CC=2C(O)=NC=3C(C2)=CC=C(C3C)C)CCCO)C=C1OC)C
| 0.509305 | 3.29305 | 1.19305 | 2.79305 | 2.39305 |
S(=O)(=O)(NCC=C)C=1C=C(C(OC)=CC1)C
| 0.794136 | 5.241365 | 4.541365 | 4.441365 | 4.441365 |
C1CCCN(S(C=2C=CC(C=3N=C(SC3)NC(C=4SC=CC4)=O)=CC2)(=O)=O)CC1
| 0.615401 | 5.554006 | 2.754006 | 7.054006 | 4.854006 |
S=C1N(C(=O)C2=C(N1)C=C(C(=O)N3CCN(CC3)C4=CC=CC=C4)C=C2)CC=5OC=CC5
| 0.484477 | 4.244773 | 2.144773 | 3.944773 | 3.444773 |
C1=C(C2=C(C(N=C(C2C(OC)=O)C)C)C(OC(C)C)=O)C3=NON=C3C=C1
| 0.760824 | 5.408243 | 3.908243 | 5.208243 | 4.608243 |
O=C(NCC=1N(C=2C(N1)=CC=CC2)CCC)C=3C=CC=CC3
| 0.783647 | 6.436474 | 6.536474 | 6.536474 | 6.336474 |
S(CC1=NC(NC=2C=CC(CC)=CC2)=NC(=N1)N)C=3N(N=NN3)C4=CC=CC=C4
| 0.446865 | 4.568649 | 2.968649 | 3.868649 | 3.668649 |
O1C2=C(N(CCC(=O)NCCC3=CC(OC)=C(OC)C=C3)C(=O)C1)C=C(C=C2)C
| 0.739332 | 7.293316 | 4.893316 | 6.493316 | 6.093316 |
S(=O)(=O)(CCSC1=NC=CC=C1)C=2SC=3C(N2)=CC=CC3
| 0.669386 | 4.893855 | 5.193855 | 3.993855 | 4.893855 |
O=C(C=1C=2C(N(C1)CC(=O)N3CCC(CC3)C(OCC)=O)=CC=CC2)C=4OC=CC4
| 0.461878 | 5.018781 | 2.918781 | 3.218781 | 3.418781 |
ClC1=CC(NC(=O)CN2CCN(S(=O)(=O)C3=CC=C(OC)C=C3)CCC2)=CC=C1OC
| 0.673186 | 5.931862 | 3.331862 | 4.931862 | 4.431862 |
FC1=C2OCCC(N3C4=NC(N5C=6C(N=C5)=CC=C(F)C6)=NC=C4N=C3O)C2=CC=C1
| 0.469987 | 4.099867 | 3.299867 | 3.499867 | 4.899867 |
ClC=1C=CC(C(=O)C=2C=C(N(C2)C)C=3N(C=4C(N3)=CC=CC4)C)=CC1
| 0.512071 | 5.520708 | 3.120708 | 3.920708 | 3.720708 |
S1C(CC(=O)N2CCN(C=3N4N=CN=C4N=C(C3C)C)CC2)=CC=C1
| 0.714475 | 6.244755 | 3.544755 | 4.744755 | 4.444755 |
S(=O)(=O)(N(C=1C=CC(=CC1)C(=O)NC=2SC=CN2)C)C3=CC=CC=C3
| 0.744661 | 6.946606 | 5.046606 | 6.846606 | 5.846606 |
BrC1=CC(C(=O)NC=2C=CC(N(CC)CC)=CC2)=CN=C1
| 0.890181 | 7.101815 | 5.701815 | 6.101815 | 6.201815 |
[C@]12(C(COC(C)=O)=O)[C@H](OC(C)(C)O1)C[C@H]3[C@H]4[C@]([C@H](C[C@@]32C)O)([C@@]5(C(=C(C4)F)CC(C=C5)=O)C)F
| 0.60139 | 4.113898 | 2.713898 | 1.913898 | 3.813898 |
O1C(=NN=C1C=2OC=CC2)C3=CC=C(NC(=O)CC=4C(OC)=CC=CC4)C=C3
| 0.54346 | 5.534595 | 2.734595 | 5.234595 | 4.434595 |
S(=O)(=O)(NCCN)C=1C=C(C(=O)NC2=CC=C(C3=NN=C(O)C4=C3C=CC=C4)C=C2)C=CC1
| 0.329097 | 4.990967 | 0.890967 | 2.590967 | 2.090967 |
O(C(=O)C(=NC(=O)C=1C=CC=CC1)C(C)C)C
| 0.593051 | 3.130512 | 3.130512 | 2.730512 | 3.030512 |
O(C1=C(OCC)C=CC(=C1)C(=O)NC2=NOC(=C2)C)CC
| 0.884792 | 7.147924 | 6.747924 | 6.447924 | 6.247924 |
ClC1=CC=C(C2=NC=3N(N=C(N4C(O)=CC=C4O)N3)C(C=5C(OC)=CC=CC5)C2)C=C1
| 0.498901 | 5.38901 | 1.28901 | 3.48901 | 3.48901 |
C1=2[C@@]([C@H]3CC[C@]4([C@H]([C@@H]3C=C1Cl)CC[C@]4(OC(=O)C)C(=O)C)C)(CCC(C2)=O)C
| 0.622765 | 3.927652 | 2.427652 | 2.527652 | 4.227652 |
ClC1=C2C(NC(=O)C)=C(SC2=CC=C1Cl)C(=O)N
| 0.893412 | 6.234121 | 6.234121 | 6.034121 | 5.734121 |
S1C2=C(N=C1OC3=CC=CC=C3)CCCNC2=O
| 0.902639 | 6.926388 | 7.226388 | 6.726388 | 7.126388 |
O(CC1=CC=CC=C1)C(=O)NC(C(=O)NCC(OC)=O)C
| 0.748954 | 5.289537 | 4.689537 | 5.089537 | 4.689537 |
O1C(C(C2C(=O)CC(CC2=O)(C)C)C3C(=O)CC(CC3=O)(C)C)=CC=C1
| 0.772393 | 6.323929 | 5.223929 | 3.223929 | 4.923929 |
O(C1CCOC1=O)C(=O)C2=NN(C(=O)C3=C2C=CC=C3)CC
| 0.782445 | 7.024451 | 5.924451 | 6.124451 | 5.624451 |
S1C(N)=C(C(C=2C=CN=CC2)=C1)C(OCC)=O
| 0.847717 | 5.777165 | 4.877165 | 5.277165 | 5.077165 |
N1(N=NC(C=2C=C3C(NN=C3)=CC2)=C1)CC=4C(=CC(=CC4)C)C
| 0.63004 | 5.800404 | 5.600404 | 5.500404 | 5.200404 |
S1C2=C(CCCC2)C(=C1NC(=O)C3=NN4C(CC(NC4=N3)C)C(F)F)C(OCC)=O
| 0.690336 | 7.603359 | 3.503359 | 5.803359 | 5.203359 |
O1C(CNC(=O)CCNC(=O)C=2C=CC(C(C)(C)C)=CC2)=CC=C1
| 0.856065 | 7.860654 | 5.660654 | 7.260654 | 7.160654 |
S(C=1N=C(N2CCOCC2)C3=C(C1C#N)CC(OC3)(C)C)CC4=CC=CC=C4
| 0.731242 | 6.212423 | 3.612423 | 5.612423 | 5.512423 |
O(C1=CC=2C=3N(C(=O)NC(=NC4CCCCCC4)C3)CCC2C=C1OC)C
| 0.845758 | 8.257582 | 4.457582 | 8.157582 | 6.857582 |
N1(N=C(C2=NC=3C(N=C12)=CC=CC3)C=4C=CC=CC4)C
| 0.527658 | 4.276578 | 4.676578 | 3.876578 | 2.876578 |
S1C(N(=O)=O)=CN=C1NC(=O)NCC2=CC=CC=C2
| 0.662334 | 5.023344 | 4.423344 | 4.223344 | 4.523344 |
O1C(=CC=2C1=CC=CC2)C(=O)NC3=CC=C(N4CCN(C(=O)C=5C=CC=CC5)CC4)C=C3
| 0.517035 | 6.370349 | 3.270349 | 5.070349 | 5.570349 |
O(C1=CC(C=2N=C(N3C(=NC=C3)C2)NC4=C(C(=O)N)C=CC=C4)=CC=C1OC)C
| 0.524577 | 4.545775 | 3.445775 | 4.245775 | 4.145775 |
S1C=2C(=C(C3=CC=C(S(=O)(=O)C)C=C3)C=NC2)C=C1C(=O)N
| 0.797505 | 6.975049 | 5.075049 | 6.075049 | 5.775049 |
S(C1=NN2C(N=C3C(=C2O)CN(CC3)CC4=CC=CC=C4)=N1)C
| 0.743356 | 6.03356 | 3.43356 | 6.43356 | 5.13356 |
O1C(C=2N(C3=NC=4C(N=C3N2)=CC=CC4)CC5OCCC5)=CC=C1
| 0.578482 | 4.184817 | 5.784817 | 4.084817 | 3.884817 |
S(C=1N(C=2C(N1)=CC=CC2)C(OC3=CC=CC=C3)=O)C
| 0.671255 | 5.31255 | 5.31255 | 5.11255 | 3.71255 |
O1CCN(CC1)C(=O)C2=CC(N3N=NN=C3)=CC=C2
| 0.766397 | 6.163973 | 5.263973 | 5.263973 | 5.063973 |
BrC=1C=C(C=2N(O)C(=C(N2)C)C(=O)C)C(OC)=CC1
| 0.695726 | 4.157261 | 4.657261 | 4.357261 | 3.357261 |
FC1=CC(NC(=O)NC2=CC=C(NC(=O)C3=C4N(N=CN=C4N)C=C3)C=C2)=CC=C1
| 0.414173 | 5.441728 | 1.641728 | 3.941728 | 4.141728 |
C12=C(C(=O)NC(N1C)=O)N(C)C=N2
| 0.562472 | 2.124722 | 1.924722 | 1.624722 | 1.524722 |
C1=CC=C2N(CC3=CC=C(C=C3)Cl)C(=NC2=C1)CN4CCCC4
| 0.711433 | 5.514328 | 5.414328 | 5.014328 | 4.714328 |
O=C(N)/C(=C\1/C=C2N3C4(N=C2C=C1)C(CC5=C3CCCC5)CCCC4)/C#N
| 0.834723 | 7.84723 | 6.54723 | 4.94723 | 7.34723 |
S1C(NC(=O)C=2OC=CC2)=C(C(N3CCOCC3)C=4C=CN=CC4)C(=C1C)C
| 0.704104 | 4.841039 | 2.841039 | 4.141039 | 4.341039 |
O=C(N(C12CC3CC(C1)CC(C2)C3)C)C4=CC=CN=C4
| 0.826946 | 5.869461 | 6.769461 | 6.769461 | 4.669461 |
O1C(CNC(=O)C2=C(NC(=O)COC3=CC=CC=C3)C=CC=C2)=CC=C1
| 0.685486 | 6.554863 | 5.454863 | 5.754863 | 6.154863 |
S1C=2N(C=3C(C2N=C1C)=CC(=CC3)CC)CC
| 0.662117 | 4.021174 | 4.421174 | 4.121174 | 3.321174 |
O(C(=O)C=1C(C(=C(N(C1C)C)C)C(OCC)=O)C2=CC=CN=C2)CC
| 0.76524 | 4.652402 | 3.652402 | 5.152402 | 3.652402 |
S(C=1N(C(=NN1)CC=2SC=CC2)C3=CC=CC=C3)CC(=O)C4=CC=5NC(=O)COC5C=C4
| 0.326851 | 3.468513 | 0.868513 | 2.668513 | 1.968513 |
S(=O)(=O)(N1CCN(CC1)CC(=O)NC2=C(F)C=CC=C2)C3=CC=C(F)C=C3
| 0.839824 | 7.898238 | 5.798238 | 7.698238 | 7.698238 |
CN1C=C(C=C2C(=O)NC=3C=CC=NC23)C4=CC=CC=C14
| 0.693734 | 6.237341 | 6.137341 | 5.537341 | 4.837341 |
S(C=1N=C2N(C3=C(C2=NN1)C=CC=C3)C)C(C(=O)NC=4SC(=NN4)CC(OCC)=O)CC
| 0.304834 | 2.748343 | -0.051657 | 2.348343 | 2.148343 |
ClC1=CC=C(CN2CCN(CC2)C(=O)CCC(=O)NC=3SC(=NN3)CC)C=C1
| 0.743232 | 6.432319 | 3.332319 | 6.232319 | 5.932319 |
S(=O)(=O)(N(CC(=O)NCCC1=CCCCC1)C)C2=CC=C(OC)C=C2
| 0.716612 | 5.866118 | 4.966118 | 5.166118 | 4.866118 |
O1C(CCC(N)C2=CC=C(OC)C=C2)=CC=C1C
| 0.879379 | 6.793792 | 6.293792 | 5.993792 | 5.593792 |
S(=O)(=O)(N(C=1C(OC)=CC=CC1)C)C=2C=CC(C(=O)N(CC(=O)NC(C)C)CC)=CC2
| 0.637229 | 4.572285 | 2.672285 | 5.172285 | 3.972285 |
C=1C(=NC(=NC1O)NC2CCCCC2)C=3C=CN=CC3
| 0.896784 | 7.467839 | 7.367839 | 7.567839 | 6.267839 |
S(CC1=C(N(N=C1)C2=CC=CC=C2)N3C=CC=C3)CC(=O)NC4=C(OC)C=CC(OC)=C4
| 0.40674 | 3.867398 | 0.867398 | 2.767398 | 0.967398 |
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