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(C=1N=C2N(N=CC2=C(O)N1)C3=CC=C(C=C3)C)CC(OCC)=O
| 0.431843 | 2.918428 | 1.718428 | 2.318428 | 1.718428 |
O1C(C2=NN(C(=N2)N)C(=O)CCC3=CC=CC=C3)=CC=C1
| 0.793518 | 7.435184 | 6.035184 | 6.435184 | 6.135184 |
S1C(C=2N(C=3C(N2)=CC=CC3)C)C(N(C4=CC=C(C=C4)C)C1=S)=N
| 0.692743 | 6.927432 | 3.627432 | 3.427432 | 4.527432 |
S(=O)(=O)(N1CCC(CC1)C)C=2C=C3C(N=CN(C3=O)CC(=O)NCCOC)=CC2
| 0.653746 | 5.137463 | 3.037463 | 4.937463 | 5.037463 |
FC(F)(F)C=1N=C(NC2CCCC2)N=C(C1)C3=CC(OC)=C(OC)C=C3
| 0.841186 | 8.011856 | 6.411856 | 7.111856 | 6.711856 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C=3OC=CC3)C(=O)NC4=NN(C=C4)CC=5C(=CC=CC5)C
| 0.401418 | 5.414181 | 0.914181 | 5.714181 | 4.814181 |
C=1C=CC(=CC1)C2=C(C(OCC)=O)SC(=N2)NC(C3=CC=CO3)=O
| 0.712675 | 5.926749 | 4.826749 | 5.226749 | 4.626749 |
S(C1=NC(=NC2=C1OC3=C2C=CC=C3)CC)CCO
| 0.585111 | 3.351115 | 3.351115 | 3.451115 | 2.451115 |
S1C2C(N=C(SCC(=O)NC=3SC=4C(N3)=CC=C(C4)C)N(C2=O)CC)=CC1C
| 0.793538 | 7.935377 | 4.335377 | 6.135377 | 5.735377 |
ClC=1C(CNC2C(=NC3=CC4=C(N(N=C4)C(OC(C)(C)C)=O)C=C3)C(=O)C2=O)=CC=C(Cl)C1
| 0.543722 | 4.237223 | 1.837223 | 4.137223 | 2.637223 |
ClC1=CC=C(N2CCN(CC2)C(=O)CC=3C=4C(N(C3)C)=CC=CC4)C=C1
| 0.705416 | 7.154163 | 4.254163 | 5.554163 | 6.154163 |
S1C=2N(N=C1CC3=CC=CC=C3)C(=NN2)C4OC=5C(OC4)=CC=CC5
| 0.567326 | 5.873256 | 3.573256 | 5.073256 | 4.573256 |
OC(CN1C=2C(C(=C1C)C(OCC)=O)=CC(O)=CC2)C3=CC=CC=C3
| 0.697266 | 6.372661 | 5.872661 | 4.672661 | 5.272661 |
FC=1C(C2NC(C=3C2=C(O)N(C3O)C=4C=C(C=CC4)C(=O)C)(C)C(OCC)=O)=CC=CC1
| 0.414893 | 2.348927 | 1.448927 | 1.148927 | 2.148927 |
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)CCCC)CC(=O)NC=3SC(=NN3)C(C)C
| 0.520224 | 4.102237 | 1.302237 | 4.102237 | 3.102237 |
S(=O)(=O)(/C(=C/C=1C=2C(N(C1)C(C)C)=CC=CC2)/C#N)C3=CC=CC=C3
| 0.647997 | 4.77997 | 5.07997 | 4.87997 | 4.67997 |
O1C=2C(C3=C(C1=O)C(=NC=C3C)N)=CC=CC2
| 0.471105 | 4.511045 | 3.311045 | 3.711045 | 3.611045 |
S(CCC(NC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C)C(OC)=O)C
| 0.594425 | 3.74425 | 3.74425 | 3.64425 | 2.84425 |
S(C=1C=C2OCCOC2=CC1)CN3N=NC4=C(C3=O)C=CC=C4
| 0.687889 | 6.478887 | 5.378887 | 5.978887 | 5.878887 |
O(C1C2C(C3C(C1)(C(=O)CC3)C)CCC4=C2C=CC(O)=C4)C(=O)C
| 0.803019 | 6.930191 | 6.630191 | 6.530191 | 5.430191 |
OC=1N=C(N2CCN(CC2)C3=CC=CC=C3)N=NC1C
| 0.885459 | 6.954587 | 6.454587 | 7.254587 | 7.154587 |
O=C1C(NC(C(C)(C)C)C)C(=NC=2C=CN=CC2)C1=O
| 0.850809 | 6.208086 | 6.108086 | 5.608086 | 5.908086 |
O1C2(N(C(=O)NC(C2C(OCC)=O)C=3C1=C(OC)C=CC3)CC4=CC=CC=C4)C
| 0.785388 | 6.553884 | 3.853884 | 4.453884 | 4.953884 |
ClC=1C(C2N(CC(=O)N2OC)C(OC)=O)=CC=C(Cl)C1
| 0.840098 | 4.700979 | 5.400979 | 5.400979 | 4.400979 |
S1C(N(C(=O)C2=CC(=CC=C2)C#N)C)=NN=C1C3OCCC3
| 0.869541 | 7.595408 | 5.895408 | 6.895408 | 6.095408 |
FC=1C(N2CCN(CC2)CCCNC(=O)NC=3C=CC(F)=CC3)=CC=CC1
| 0.763064 | 7.430637 | 5.530637 | 6.930637 | 6.730637 |
O1N=C(N=C1C=2C=C(OC)C=CC2)C3=CC=C(NC(=O)CC4=CC=C(OC)C=C4)C=C3
| 0.474649 | 5.246494 | 2.646494 | 4.846494 | 4.246494 |
O1N=C(C=C1C=2C=C(OC)C(OC)=CC2)C(OC)=O
| 0.786941 | 5.869412 | 4.869412 | 4.769412 | 4.969412 |
O(C1=CC=C(/C(=C(\CC)/C2=CC=C(OC(=O)CC)C=C2)/CC)C=C1)C(=O)CC
| 0.317788 | 1.277881 | -1.122119 | 1.077881 | -0.122119 |
S(CC(=O)NCCC1=CC=CC=C1)C=2OC(=NN2)COC3=CC=CC=C3
| 0.58418 | 4.941804 | 3.741804 | 4.741804 | 3.941804 |
ClC1=CC=C(N2CCN(CC2)CC(=O)NC3=CC(F)=C(F)C=C3)C=C1
| 0.901871 | 8.418711 | 7.418711 | 7.818711 | 7.518711 |
N1=C(NN=C1N)C2=CC=C(C=C2)CCCC
| 0.824173 | 6.241732 | 5.641732 | 5.341732 | 5.841732 |
ClC1=CC=C(CSC=2N(C3=C(N(C(=O)NC3=O)C)N2)CCC(C)C)C=C1
| 0.652202 | 5.122022 | 4.222022 | 4.422022 | 3.622022 |
O(C=1C2=NC=CC=C2C=CC1)CC3=NC=4C(N3)=CC=CC4
| 0.620065 | 5.800646 | 5.200646 | 5.200646 | 4.900646 |
FC1=CC=C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(CO)(C)C)C=CN=C3C)C=C1
| 0.507271 | 4.572707 | 2.372707 | 3.372707 | 2.872707 |
S1C(=C(O)N=C1N2CCCC2)CC(=O)NC=3C(OC)=CC4=C(OC=5C4=CC=CC5)C3
| 0.490078 | 5.900784 | 1.500784 | 4.900784 | 4.000784 |
ClC1=CC=C(S(=O)(=O)N2CCC(CC2)C(=O)NCCC=3C=C4OCOC4=CC3)C=C1
| 0.731061 | 7.710606 | 4.910606 | 7.410606 | 6.110606 |
S1C2=C(CCCC2)C(=C1NC(=O)CCN3C(=O)C=4C(C3=O)=CC=CC4)C(=O)NCC=5OC=CC5
| 0.50371 | 6.037102 | 1.637102 | 5.037102 | 4.837102 |
S1C(NC(=O)CSC=2OC(=NN2)C=3C=CC=NC3)=C(C(=C1C(=O)C)C)C(OCC)=O
| 0.313699 | 2.13699 | 0.73699 | 2.53699 | 2.03699 |
O=C(NC1CCCCC1)C(N(CC=C)C(=O)CNC(=O)C=2OC=CC2)C3=CC=CC=C3
| 0.606057 | 4.860569 | 3.160569 | 4.660569 | 4.560569 |
FC=1C(N2CCN(CC2)C(OCC)=O)=CC=C(C1)C(=O)C=3C=CC=CC3
| 0.788715 | 6.98715 | 4.38715 | 6.68715 | 5.88715 |
S1C=2N=C(C=CC2C(N)=C1C(=O)NC=3SC=C(N3)C)C=4C=CN=CC4
| 0.571543 | 5.815432 | 2.615432 | 4.515432 | 3.815432 |
S(C=1N(C(=NN1)C(C)C)CCC)CC(=O)NC2=C(CC)C=CC=C2
| 0.730994 | 5.70994 | 5.00994 | 5.10994 | 5.50994 |
ClC=1C=C(N2C(=N)C(SC2=S)C(OC)=O)C=CC1
| 0.672109 | 3.721093 | 3.921093 | 3.621093 | 2.421093 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC2=NC(=CC=C2)C)C=3C4=NC=CC=C4C=CC3
| 0.71385 | 7.938498 | 3.738498 | 6.338498 | 7.238498 |
BrC1=CC=2/C(=C\3/SC(N4CCOCC4)=NC3=O)/C(=O)N(C2C=C1)CC=C
| 0.529329 | 4.293291 | 1.093291 | 2.193291 | 3.493291 |
O1C(=NN=C1COC(=O)C=2C=3C(N=C(C2CC)CCC)=CC=CC3)C4=CC(OC)=C(OC)C(OC)=C4
| 0.277311 | 2.573105 | -1.126895 | 1.673105 | 1.073105 |
O(C(=O)C1C(C=2C(OCCC)=CC=CC2)CC(=O)N=C1C)CC(C)C
| 0.705783 | 4.257827 | 2.157827 | 4.957827 | 3.357827 |
C(=O)(CN1C=2C(=CC=CC2)N=C1C3=CSC=N3)NC4=C(C=CC=C4)SC
| 0.517243 | 3.572426 | 2.072426 | 2.872426 | 2.972426 |
S1C=2C(N(C(=O)C1CC)CC(=O)NCCC(C)C)=CC=CC2
| 0.876167 | 6.761669 | 6.561669 | 6.661669 | 5.961669 |
S(C=1N(N=NN1)C=2C=C3OCOC3=CC2)CC(=O)NCC=4SC=CC4
| 0.657658 | 5.376576 | 4.276576 | 4.976576 | 4.376576 |
O(C1=CC=C(N2CCN(C3=NC=NC=4N(N=CC43)C=5C(=CC(=CC5)C)C)CC2)C=C1)C
| 0.506715 | 5.467153 | 1.867153 | 2.667153 | 2.667153 |
S(=O)(=O)(N1CCOCC1)C=2C=C(C=CC2)C(=O)NC=3C=CC(=CC3)C(OCC)=O
| 0.721409 | 7.614085 | 3.814085 | 6.514085 | 6.714085 |
S(C=1OC(=NN1)C2=C(C=CC=C2)C)CC3=CC=C(F)C=C3
| 0.666069 | 6.160686 | 6.060686 | 5.360686 | 5.560686 |
S1C(=NN=C1NS(=O)(=O)C2=CC=C(OC)C=C2)C(C)(C)C
| 0.93339 | 6.933902 | 7.433902 | 7.333902 | 6.433902 |
O1C(=C(C(=C1/N=C/C=2C(OC)=CC=C(OC)C2)C#N)C=3OC=CC3)C=4OC=CC4
| 0.408334 | 2.783337 | -0.016663 | 2.683337 | 2.083337 |
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)CC)CC(=O)NC3=C(N4CCCCC4)C=CC=C3
| 0.571629 | 5.816293 | 2.216293 | 4.116293 | 3.516293 |
O1C2=C(N(C(=C2)C(OC)=O)C(C(=O)N3CCOCC3)CC)C=C1
| 0.803605 | 5.53605 | 5.23605 | 5.63605 | 4.23605 |
OCCCN1C=2C(N(C=3C1=CC=CC3)CCCC)=NN=C(C2)C
| 0.883663 | 6.536635 | 6.436635 | 4.236635 | 5.536635 |
S(=O)(=O)(N1CCC(CC1)C(=O)N(CC)CC)C=2C=C3C(OC=4C3=CC=CC4)=CC2
| 0.635703 | 6.357028 | 3.157028 | 4.957028 | 5.457028 |
S(=O)(=O)(N1N=C(N)C(=C1)C=2C(OC)=CC=CC2)C3=CC=C(F)C=C3
| 0.783465 | 7.234655 | 7.234655 | 6.534655 | 6.234655 |
ClC1=CC(S(=O)(=O)NC2C3CC(C2)CC3)=CC=C1OC
| 0.929234 | 7.592341 | 7.392341 | 7.092341 | 6.692341 |
O=C1N(C=C2C(N(N=C2C)C3=CC=CC=C3)=N1)C4=CC=CC=C4
| 0.571915 | 4.919148 | 4.919148 | 4.619148 | 3.819148 |
O1C2=C(OC1)C=CC(=C2)C(=O)NC=3C=CC(=CC3)C(OC)=O
| 0.881222 | 8.212216 | 7.512216 | 7.312216 | 7.212216 |
O1C2=C(C(=C(C1=O)C)C)C(OCC(=O)C)=CC(=C2)C
| 0.796053 | 6.46053 | 5.46053 | 5.86053 | 5.26053 |
FC1=CC=C(CN2C(=NC3=C(C2=O)C=C(NC(=O)C=4OC=CC4)C=C3)C5CC5)C=C1
| 0.538811 | 5.888111 | 3.188111 | 4.988111 | 4.188111 |
O=C1NC=2C(NC=3C1=CC=C(C3)C=4C=C(OC)C(OCC(O)CO)=CC4)=CC=C(C2)CCOC5=CC=C(N6CCOCC6)C=C5
| 0.188406 | 2.484061 | -0.615939 | 0.384061 | 1.984061 |
S1C=2C(N(C(=O)C1)C)=CC(NC(=O)N3CCC(N4CCCCC4)CC3)=CC2
| 0.845089 | 8.650886 | 5.450886 | 7.950886 | 7.450886 |
O1C(CC2=C1C=CC(C(=O)C3=C(N(CCCOC)C(O)=C3O)C4=CC=CN=C4)=C2)C
| 0.458691 | 2.586912 | 2.186912 | 2.086912 | 2.786912 |
S1C=2C(N=C1NCC3=CC=CC=C3)=CC=C(C2)C=4C=CN=CC4
| 0.577221 | 5.672214 | 2.772214 | 4.572214 | 3.872214 |
C1(C2=CC(=NO2)CC3=CC=CC=C3)=CC=C4C(=C1)C=NN4
| 0.618262 | 5.782621 | 5.682621 | 4.882621 | 4.882621 |
C=1(C=C2C(=CC1Cl)N(CC)C=3C(=C(ON3)O)C2=O)O
| 0.713392 | 5.933921 | 5.033921 | 5.233921 | 4.133921 |
CC[C@@H]1CC2=C(C3C1=C4C(=C[C@H]3CC)C=C(O)C=C4)C=CC(O)=C2
| 0.889788 | 8.697884 | 5.997884 | 8.797884 | 6.997884 |
OC=1C(C(C)(C)C)=CC(C(N2CCN(CC2)CCO)C3=CC=CN=C3)=CC1C(C)(C)C
| 0.755859 | 6.258589 | 3.058589 | 4.958589 | 5.258589 |
S=C(NNC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2)NC=3C=CC(F)=CC3
| 0.403675 | 3.936754 | 3.036754 | 3.336754 | 2.936754 |
S1(=O)(=O)N=C(OC=2C=C(N(CC)CC)C=CC2)C3=C1C=CC=C3
| 0.864326 | 7.943261 | 6.943261 | 6.343261 | 5.643261 |
S1C2=C(CC(OC2)(C)C)C3=C1N=C(N=C3SCC(=O)NC=4SC=CN4)N5N=C(C=C5C)C
| 0.326995 | 3.369947 | -0.530053 | 1.369947 | 2.269947 |
S1C(NC(=O)C2N(CC=3C(C2)=CC=CC3)C(=O)C=4OC=CC4)=NN=C1SCC
| 0.508169 | 3.381689 | 0.981689 | 3.281689 | 2.981689 |
S1C(C=2N=C(ON2)C3CCCN(C3)C(=O)C4=CC(OC)=C(OC)C=C4)=CC=C1
| 0.64878 | 6.387798 | 2.787798 | 4.487798 | 4.587798 |
S1C=2N=CN3C(=NN=C3)C2C(C4=CC=CC=C4)=C1
| 0.522747 | 3.727467 | 3.627467 | 3.227467 | 2.127467 |
O1C(NC=2C3=C(C=CC2)C=CC=C3)C(O)C(O)C(O)C1C
| 0.664928 | 6.149285 | 5.549285 | 4.449285 | 4.049285 |
O1N=C2C=3C(=NN=C(C3)C=4C=CC=CC4)CCC2=N1
| 0.66261 | 6.626098 | 5.726098 | 5.726098 | 5.026098 |
O=C1N(C(=O)NC1(C=2C=C3OCOC3=CC2)C)CC(=O)NC=4C=CC(N5CCOCC5)=CC4
| 0.66429 | 7.942896 | 3.442896 | 5.942896 | 5.942896 |
O([C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)CC(=O)CC4)C)CC2)CC1)C)C(=O)C)C(=O)CCCCC
| 0.297005 | 0.470046 | -0.729954 | 0.370046 | -0.129954 |
ClC1=CC=C(OCC(=O)NCC=2OC(SCC(=O)NC3=C(OC)C=C(OC)C=C3)=NN2)C=C1
| 0.388024 | 3.180242 | 1.380242 | 3.280242 | 2.180242 |
O=C(NC1=CC=C(OC)C=C1)C2CCN(C=3N=C(N=C(C3)C)C=4C=CC=CC4)CC2
| 0.688573 | 7.785727 | 4.385727 | 6.385727 | 5.885727 |
O1C=2C=C(CNC(=O)CCCCN3C(=O)C4=C(NC3=O)C=CC=C4)C=CC2OC1
| 0.595141 | 6.451413 | 4.951413 | 5.651413 | 5.251413 |
C1(=CC=CC=C1N)NC(C=2C=CC=CC2)=O
| 0.751372 | 5.91372 | 5.11372 | 5.31372 | 5.01372 |
O=C(NCC1=CC=C(C=C1)C)CCC2=C(N3N=CN=C3N=C2C)C
| 0.781816 | 6.818161 | 6.318161 | 6.318161 | 6.118161 |
O(C(=O)C=1N2C(=C(C1N)C#N)CCCCC2)CC
| 0.80844 | 6.184395 | 5.384395 | 4.984395 | 4.084395 |
ClC=1SC(C(=O)NCCN(C)C)=CC1
| 0.857177 | 4.671766 | 4.371766 | 4.471766 | 4.371766 |
C1=CC=C(C(NC2=NN=C(S2)CC3=CC=CC=C3)=O)S1
| 0.802812 | 6.628125 | 5.928125 | 5.928125 | 5.528125 |
FC1=C(C2=CC(OC)=C(C(=O)NC(C3=CC(OC)=CC=C3)C)C=C2)C=CN=C1
| 0.688747 | 6.687475 | 3.687475 | 5.987475 | 4.787475 |
O1C(CNC(=O)NC2=C(C=CC=C2)C(OC)=O)=CC=C1
| 0.838733 | 6.687332 | 5.987332 | 6.187332 | 5.787332 |
S(=O)(=O)(N1CCOCC1)C=2C=C(S(=O)(=O)NCCC=3CCCCC3)C=CC2
| 0.687871 | 6.278711 | 4.678711 | 6.278711 | 5.078711 |
ClC1=C2N(N=C1C(=O)NCC34CC5CC(C3)CC(C4)C5)C(C(F)(F)F)CC(N2)C=6OC=CC6
| 0.582913 | 7.129127 | 3.229127 | 6.029127 | 4.529127 |
BrC=1SC(C(=O)NC=2SC3=C(C2C(OC)=O)CCC3)=CC1
| 0.808556 | 6.485562 | 4.685562 | 5.785562 | 5.185562 |
BrC=1C=C(C2N(C(=O)C3=C(C2C(O)=O)C=C(OC)C(OC)=C3)C)C=C(OC)C1O
| 0.697599 | 5.075987 | 2.875987 | 2.575987 | 4.175987 |
O1C(CCC1)CN2C(=O)C3=C(NC2=O)C=C(C(=O)NC4CCCCC4)C=C3
| 0.858808 | 8.588081 | 5.788081 | 7.988081 | 7.188081 |
ClC=1C(OC)=CC(NC(=O)COC2=CC=C(N3N=NN=C3)C=C2)=C(OC)C1
| 0.661462 | 5.714623 | 2.814623 | 5.614623 | 4.914623 |
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