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
⌀ |
|---|---|---|---|---|---|
S1C(NC(=O)CSC=2N(N=NN2)C=3C=C4OCOC4=CC3)=C(C(=C1C)C)C(OCC)=O
| 0.418384 | 3.283838 | 1.583838 | 3.283838 | 2.083838 |
S1C(=NN=C1NC(=O)CCC)CC2=CC=CC=C2
| 0.900035 | 6.500349 | 7.100349 | 6.200349 | 6.400349 |
FC=1C=CC(NCC=2C=3C(=NC=CC3)C(O)=CC2)=CC1
| 0.761093 | 6.810926 | 6.410926 | 6.410926 | 5.310926 |
O1C2=C(OCC1)C=CC(=C2)C(OCC=3OC(=NN3)C=4C=CC=CC4)=O
| 0.676318 | 7.263177 | 5.463177 | 6.963177 | 6.163177 |
C1=CC=C(C=C1)NC2=NC(=NC=C2F)NC3=CC=CC=C3
| 0.754998 | 6.949981 | 6.749981 | 6.349981 | 6.049981 |
S(C=1OC(=NN1)[C@@H](NC(OC(C)(C)C)=O)C)CC(=O)N
| 0.784586 | 4.945865 | 4.645865 | 4.845865 | 4.445865 |
S(=O)(=O)(NC(C=1OC=CC1)CC(=O)N2C=3C(CC2)=CC=CC3)C4=CC=C(C=C4)C
| 0.673551 | 6.135513 | 5.735513 | 6.335513 | 4.135513 |
S(C1=NC=NC=2N(N=CC21)C3=CC=C(OC)C=C3)CC(=O)NC=4SC=C(N4)CC(OCC)=O
| 0.21689 | 1.968897 | -1.331103 | 1.068897 | 0.768897 |
C1=CC=C2C3=C(NC2=C1)[C@H](N4C(=O)CN(C(=O)[C@H]4C3)C)C5=CC=C6OCOC6=C5
| 0.692559 | 6.425588 | 4.725588 | 3.925588 | 6.325588 |
O1C(CN2C(=CC(=C3C(=O)C=4C(C3=O)=CC=CC4)C=C2C)C)=CC=C1
| 0.608705 | 5.887049 | 4.287049 | 4.787049 | 4.587049 |
O(CCNC(=O)C1=C(C2=C(C=CC=C2)C(O)=O)C=CC=C1)C
| 0.803265 | 5.43265 | 5.43265 | 5.73265 | 4.33265 |
O1C=2C(OCC1)=CC=C(NC(=O)CN(C=3N=C(N=C4C3C=CC=C4)C5=CC=CN=C5)CC)C2
| 0.484909 | 5.649092 | 1.849092 | 3.949092 | 3.649092 |
O=C1N(N=C(C=2C=CC(=CC2)C)C=C1)CC(=O)NCCCN3CCCCC3
| 0.761155 | 7.41155 | 5.71155 | 6.61155 | 6.11155 |
FC1=CC=2C(NC(=O)C3=CC(OC)=C(OC)C(OC)=C3)=C(NC2C=C1)C(OCC)=O
| 0.569255 | 4.592553 | 1.092553 | 3.792553 | 2.492553 |
S1C(C(=O)C(O)NC2=C1C=CC=C2)C3=CC=CC=C3
| 0.837086 | 6.470862 | 7.470862 | 6.770862 | 5.070862 |
ClC=1C(NC(=O)COC(=O)CCC2=CC(OC)=C(OC)C(OC)=C2)=NC=C(Cl)C1
| 0.592719 | 5.127189 | 2.227189 | 4.627189 | 4.427189 |
C=1C(=CC=C(C1)C2=NC(=C(C=3N=C(ON3)C=4C(=CC=CC4)C)C=C2)OC)OC
| 0.500801 | 5.408013 | 2.708013 | 4.608013 | 4.908013 |
S(=O)(=O)(N(C1=CC=C(OCC)C=C1)CC(O)=O)C=2C=C(OC)C(OC)=CC2
| 0.695298 | 4.252977 | 4.152977 | 4.852977 | 3.752977 |
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)C(C)C)CC(=O)NC3=C(OCC)C=CC(OCC)=C3
| 0.473771 | 2.937713 | 0.537713 | 3.437713 | 2.337713 |
S(C1=NC(=O)CC(C1C#N)C=2C=C(F)C=CC2)CC(OC)=O
| 0.798331 | 5.283315 | 5.583315 | 5.883315 | 4.483315 |
O1C(=NC=2C1=CC=CC2)C=3C=C(NC(=O)COC=4C(OC)=CC=CC4)C=CC3
| 0.537055 | 5.87055 | 2.47055 | 5.47055 | 5.27055 |
S1C(NC(=O)C2CCN(C3=NC(=CC=N3)C)CC2)=NN=C1CC
| 0.922379 | 8.023786 | 5.523786 | 8.823786 | 6.923786 |
S1/C(=C\2/C=3C(N(C2=O)C)=CC=CC3)/C(=O)N=C1NC4=C(C(=CC=C4)C)C
| 0.784411 | 8.544113 | 4.944113 | 6.144113 | 7.344113 |
S(CC(=O)N1CCCC1)C=2N=C(N)C(C=3C=CC=CC3)=C(O)N2
| 0.659006 | 4.690063 | 4.790063 | 4.990063 | 4.990063 |
O=C(N1CCN(CC1)C)N(CC)CC
| 0.654165 | 2.041651 | 2.141651 | 2.241651 | 1.441651 |
O1N=C(C=2N(N(C(=O)C)C(=O)C)C=3C(N2)=CC=CC3)C(=N1)NC(=O)C
| 0.754941 | 6.449408 | 4.949408 | 6.949408 | 4.849408 |
ClC=1C(CNC=2OC(=NC2C#N)C=3C=CC(OC)=CC3)=CC=CC1
| 0.741263 | 6.312625 | 5.812625 | 6.212625 | 5.312625 |
FC1=CC=2CCC(N(C2C=C1)C(=O)CCC(=O)O)C
| 0.912311 | 7.423109 | 7.023109 | 7.323109 | 6.023109 |
ClC\1=NSS/C1=N/C=2N=C(C=C(C2)C)C
| 0.736587 | 4.065871 | 4.165871 | 4.165871 | 3.465871 |
ClC=1C=C(C(NC(=O)C=2OC=CC2)=CC1)C(=O)NC3=NC=CC=C3
| 0.754878 | 7.34878 | 3.34878 | 6.64878 | 5.44878 |
SC=1N(CCCCC(=O)NCCN(CC)CC)C(O)=C2N=C3C(=C2N1)C=C(OC)C=C3
| 0.238532 | 0.385324 | -1.514676 | 0.385324 | -0.114676 |
O1C=2C(C(NC(=O)COCC)=C1C(=O)NC3=C(OC)C=C(OC)C=C3)=CC=CC2
| 0.600585 | 5.605852 | 3.305852 | 4.705852 | 3.905852 |
S(C=1N(CCC2=CC=CC=C2)C(=NN1)C3=C(OC=C3)C)CC(=O)NC=4C(=CC=CC4C)C
| 0.365102 | 4.051019 | 0.951019 | 2.751019 | 2.251019 |
O=C1N(N=C(C(=C1C#N)C)C(OCC)=O)C=2C(=CC=CC2)C
| 0.807662 | 5.776622 | 5.376622 | 5.676622 | 4.776622 |
O(C=1C2=C3C(N(CCC3=CC1OC)C)CC=4C2=CC(OC)=C(OC)C4)C
| 0.83981 | 6.298105 | 4.098105 | 5.098105 | 5.698105 |
ClC=1C(OC)=CC(NC(=O)C2C3=C(NC(=O)C2)CC(CC3=O)(C)C)=C(OC)C1
| 0.800949 | 7.509489 | 7.109489 | 6.109489 | 6.409489 |
S(=O)(=O)(N(CC(=O)N1CCN(CC1)C2=NC=CC=C2)C)C3=CC=C(C=C3)C
| 0.773269 | 7.232693 | 4.832693 | 6.532693 | 5.932693 |
S1C(NC=2C=CC(N(C)C)=CC2)=NC(C3=CC=CN=C3)=C1
| 0.789381 | 6.393806 | 4.093806 | 6.293806 | 5.493806 |
O1CCN(CC1)CCNC(=O)C=2C=C3C(C(=O)N(C3=O)C4=CC=C(C=C4)C)=CC2
| 0.784792 | 8.847923 | 4.747923 | 7.247923 | 6.647923 |
S(C=1N=C(C=2C=CC=CC2)C=C(O)N1)CC(=O)NC=3N=CC=CC3
| 0.549161 | 5.391613 | 2.991613 | 5.091613 | 4.391613 |
C=1C(=CC(=C(C1N(=O)=O)O)N(=O)=O)N(=O)=O
| 0.601627 | 2.61627 | 2.01627 | 2.81627 | 2.01627 |
O1C=2C=C(CNC(=O)CN3C(=CC=C3)C(=O)C=4C=CC=CC4)C=CC2OC1
| 0.684821 | 6.748207 | 6.048207 | 5.748207 | 5.748207 |
S(=O)(=O)(C=1C2=NC=3C(N=C2N(/N=C/C4=CC=CN=C4)C1N)=CC=CC3)C=5C=C(C=CC5)C
| 0.425338 | 4.753376 | 1.353376 | 3.053376 | 3.453376 |
S(=O)(=O)(NC1=CC(C(=O)N2CCN(C3=CC=C(OC)C=C3)CC2)=CC=C1)C4=CC=C(OCC)C=C4
| 0.510715 | 5.307154 | 2.907154 | 4.307154 | 5.207154 |
O(C(=O)C1=CC=2C=3C(N(C2N=C1N)CC)=CC=CC3)CC
| 0.750143 | 6.301435 | 5.201435 | 5.601435 | 4.901435 |
O(C(=O)C=1N(C(=C(C1C)C(=O)NCC2=NC=CC=C2)C)C)CC
| 0.858056 | 5.880559 | 6.880559 | 5.880559 | 5.980559 |
O=C1N(N=CN2C1=CC=3C2=CC=CC3)CC(=O)NCC=4OC=CC4
| 0.618041 | 5.780412 | 4.580412 | 4.980412 | 5.080412 |
O1N=C(C=2N(C=3C(N2)=CC=CC3)CC4=CC=CC=C4)C(=N1)NC(=O)CC
| 0.597173 | 5.171726 | 4.571726 | 4.671726 | 4.071726 |
FC(F)(F)COCC=1OC(C(=O)NC2=CC(OC)=C(OC)C(OC)=C2)=CC1
| 0.742778 | 5.927782 | 3.727782 | 5.127782 | 4.427782 |
O(C1=CC2=C(NC(=C2NC(=O)C3=NON=C3C)C(OCC)=O)C=C1OC)C
| 0.629005 | 4.490054 | 3.090054 | 3.790054 | 3.790054 |
O=C1C2=C(N(C3=C(C=C(O)C=C3)C)C=C1C(OCC)=O)C=C(C=C2)C=4C=CN=CC4
| 0.51827 | 3.882701 | 2.482701 | 3.782701 | 3.282701 |
FC=1C=C(NC2=NC(=NC(=C2)C)C3=C(O)C=CC=C3)C=CC1
| 0.765329 | 7.253286 | 7.553286 | 6.553286 | 6.153286 |
[C@]12([C@H]([C@@H]3CCC4=C([C@H]3CC1)C=CC(OC)=C4)CC[C@]2(C#C)O)C
| 0.796835 | 6.968348 | 6.368348 | 4.268348 | 5.768348 |
OC=1N(C(=C2C1NN=C2C3=C(O)C=CC=C3)C4=CC=CC=C4)CCC=5C=C(OC)C(OC)=CC5
| 0.306855 | 3.368555 | -0.531445 | 1.168555 | 1.968555 |
ClC1=CC=C(C(=O)C2=CC=C(O)C=C2)C=C1
| 0.80724 | 6.472405 | 6.172405 | 5.472405 | 5.672405 |
O1C(=NC2=NC=CC=C12)C3=CC=C(NC(=O)COC4=CC=C(C=C4)C)C=C3
| 0.577314 | 6.473136 | 2.973136 | 5.573136 | 4.773136 |
O1N=C(N=C1C2CCCCC2)C3=NC=CC=C3
| 0.793186 | 6.231865 | 5.931865 | 5.831865 | 6.131865 |
O1C2=NC(N(CC=3OC=CC3)C(=O)C2C(=O)C=4C1=CC(OC)=CC4)=CC
| 0.793593 | 7.035932 | 7.435932 | 7.135932 | 6.035932 |
C1CCC(CC1)C(N(C2=CC=C3N(C(=NC3=C2)NC(C=4C=CC(=CC4)C#N)=O)CCC(=O)N)C)=O
| 0.541981 | 6.019806 | 2.519806 | 4.419806 | 4.419806 |
O=C1C(=NC2=CC=C(C=C2)C)CC=CC=C1
| 0.701217 | 3.912174 | 4.712174 | 5.412174 | 3.212174 |
S1C(C(N(C1=S)CC=C)=N)C(=O)N2CCN(CC2)C
| 0.611562 | 2.815616 | 3.015616 | 2.015616 | 1.515616 |
ClC1=C(NC(=O)C=2OC=3C(C2C)=CC(S(=O)(=O)N4CCC5(OCCO5)CC4)=CC3)C=CC=C1
| 0.588946 | 6.289462 | 3.389462 | 5.789462 | 4.789462 |
O1C(C2=NN(N=N2)CC(=O)N(C3=CC=CC=C3)CC(=O)NCC4OCCC4)=CC=C1C
| 0.583498 | 5.234982 | 2.234982 | 4.734982 | 4.934982 |
S(C=1N=C(NC=2C=CC(=CC2)C(=O)O)C(CC=C)=C(N1)C)C
| 0.481036 | 3.510363 | 2.910363 | 2.610363 | 2.010363 |
O1N=C(N=C1CCN2C(=O)C=3C(C2=O)=CC=CC3)C4=CC=CN=C4
| 0.682811 | 7.12811 | 5.72811 | 6.12811 | 6.42811 |
O(C1=CC(C=2C=C3C(NN=C3C)=CC2)=CN=C1)CC(CC4=CC=CC=C4)CN
| 0.511313 | 5.313135 | 3.713135 | 4.213135 | 3.813135 |
S(=O)(=O)(N(CC)CC)C=1C=C2N=C(SCC3=NC4=C(SC=C4)C(O)=N3)N(C2=CC1)CC
| 0.381461 | 2.814608 | -0.385392 | 3.114608 | 1.714608 |
O(C(=O)C=1NC(=C(C1C)CCN(CC)CC)C)CC2=CC=CC=C2
| 0.748216 | 5.682156 | 5.082156 | 4.982156 | 4.082156 |
OC=1C(C(C2=CC=CC=C2)CC(=O)N3CCCC3)=CC=CC1C
| 0.931791 | 8.11791 | 8.51791 | 7.31791 | 7.21791 |
BrC1=CN2C(=NC(CC2=O)=CSC=3N(C(=NN3)C4=C(OC=C4)C)C)C=C1
| 0.690932 | 6.809318 | 3.609318 | 6.509318 | 5.309318 |
BrC1=C(F)C(F)=C(C=2C3=C(SC(=C3)C(=O)N)C=NC2)C=C1
| 0.691772 | 6.217721 | 5.617721 | 4.617721 | 4.017721 |
O(C=1C=C(CNC=2N(C=3C(N2)=CC=CC3)CCN4CCCCC4)C=CC1)C
| 0.684049 | 6.240489 | 6.240489 | 5.740489 | 4.840489 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCCN2CCC(CC2)CC3=CC=CC=C3)CCC
| 0.647091 | 6.770912 | 3.070912 | 5.570912 | 5.370912 |
C=1(C=CC=2C(C1)=C(NN2)N)C3=CN(N=N3)CC4=CC=CC=C4
| 0.606615 | 5.266146 | 4.266146 | 4.766146 | 4.266146 |
O=C(NC1CC2N(C(C1)CCC2)CC3=CC=CC=C3)N(CC)CC
| 0.895314 | 6.553143 | 6.653143 | 6.553143 | 6.053143 |
O=C1N(C=CC2=C1C=CC=C2)CC(=O)NCCC(=O)N3CCN(C4CCCCC4)CC3
| 0.769642 | 7.996423 | 4.996423 | 7.896423 | 7.696423 |
O(C(=O)C=1N(C2=C(C1C)/C(=N/O)/CCC2)C)CC
| 0.49595 | 3.559499 | 1.859499 | 2.359499 | 2.059499 |
O1C2=C(N=C1C=3OC=CC3)C=C(C=C2)C
| 0.602534 | 4.125343 | 3.625343 | 3.425343 | 3.125343 |
O=C1N(C=2C(C(=NC1)C=3C=CC=CC3)=CC=CC2)CC(=O)NC=4C=CC(N(C)C)=CC4
| 0.696756 | 7.167557 | 3.267557 | 6.667557 | 5.167557 |
O(C1=CC=C(C=2NN=C(C2)C3=CC=C(OC)C=C3)C=C1)C
| 0.791172 | 6.911723 | 4.911723 | 6.411723 | 5.711723 |
ClC=1C=C(NC=2N(CC3=CC=C(OC)C=C3)C(O)=C4C2N=CC=C4)C=CC1OC
| 0.457515 | 3.975148 | 2.475148 | 2.575148 | 2.775148 |
ClC1=CC=C(C2=C(C(=NC(SC)=C2C#N)N)C#N)C=C1
| 0.858346 | 5.383463 | 5.483463 | 5.683463 | 4.383463 |
S(C1=NC=2C(=CC=3OCCOC3C2)C=C1C)CC(OC)=O
| 0.64151 | 4.415096 | 3.615096 | 4.215096 | 3.915096 |
S(=O)(=O)(N1CCOCC1)C2=CC=C(C=3N=C(SC3)NC(=O)COC4=CC=CC=C4)C=C2
| 0.583536 | 5.335355 | 3.535355 | 6.735355 | 5.335355 |
S1C(=NC=2C1=CC=CC2)CSC=3N(N=NN3)C4=C(OC)C=CC(=C4)C
| 0.497474 | 4.07474 | 2.57474 | 3.57474 | 3.47474 |
S(C=1N(C=2C(N1)=CC=CC2)CC=3OC(=NN3)C=4SC=CC4)CC=C
| 0.377496 | 1.974959 | 1.874959 | 1.974959 | 1.274959 |
S(=NC1=CC=C(C=C1)C(CNC(C)C)O)(O)(=O)C
| 0.764556 | 4.945559 | 4.845559 | 5.345559 | 4.445559 |
FC(F)(F)OC1=CC(CC(N)COC2=CC(C=3C=C4C(NN=C4C)=CC3)=CN=C2)=CC=C1
| 0.430239 | 5.20239 | 3.20239 | 4.60239 | 3.80239 |
O1CCN(CCN2C(C(C3=C(C2=O)C=CC=C3)C(O)=O)C4=CC=C(OCC)C=C4)CC1
| 0.736432 | 6.764322 | 3.764322 | 4.964322 | 5.264322 |
O(C=1C=C2CC(N=C(C2=CC1OC)CC#N)(C)C)C
| 0.83726 | 4.972602 | 5.872602 | 5.172602 | 4.972602 |
S1C(C(=O)NC2=CC(N3CCCC3)=CC=C2)=CC=C1
| 0.925558 | 7.855575 | 7.255575 | 6.755575 | 6.855575 |
O1C=2C=C(CNC(=O)C=3NC(=C(C3CC)C(=O)C)C)C=CC2OC1
| 0.827148 | 7.471481 | 6.271481 | 7.171481 | 6.071481 |
S(C=1N2C(=NN1)C=CC=C2)CC=3N(C4=C(N3)C=C(C=C4)C(O)=O)CC
| 0.555046 | 5.350462 | 4.250462 | 4.450462 | 4.550462 |
ClC=1C=CC(C(=S)N2CCN(CC2)CCO)=CC1
| 0.853739 | 5.837386 | 5.637386 | 5.137386 | 4.937386 |
S(=O)(=O)(NCCC(=O)NC1C=2C(CCC1)=CC=CC2)C=3C=C4C(N(CC4)C(=O)C)=CC3
| 0.719875 | 7.898748 | 5.798748 | 8.198748 | 6.698748 |
ClC1=CC=C(OCC=2N(CC)C(SCC3=CC=C(C=C3)C#N)=NN2)C=C1
| 0.552501 | 4.825006 | 3.125006 | 3.825006 | 3.725006 |
ClC1=CC=2N(C(=O)NC3CCCCC3)C(OC2C=C1)=O
| 0.878539 | 7.685393 | 7.185393 | 6.685393 | 6.785393 |
S\1C=2C(N(CC)/C1=N/C(=O)CSC(=O)C)=CC=CC2
| 0.873345 | 6.433455 | 5.933455 | 5.633455 | 5.933455 |
S(=O)(=O)(N1CC=2C(CC1)=CC=CC2)C=3SC=CC3
| 0.846737 | 7.067368 | 6.667368 | 6.367368 | 5.867368 |
FC(F)(F)C=1C=C(NC(=O)C2N(CC=3C(C2)=CC=CC3)C(=O)C=4OC=CC4)C(N5CCOCC5)=CC1
| 0.578271 | 5.582713 | 2.482713 | 4.682713 | 5.182713 |
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