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=C1N(C(=O)C2=C(C1)C=CC(OC)=C2)C3=CC=CC=C3
| 0.784996 | 6.349957 | 6.449957 | 6.649957 | 5.249957 |
S(C=1N(CC2OC=3C(OC2)=CC=CC3)C(=O)C4=C(N1)C=CC=C4)CC(=O)N(CCC)CCC
| 0.35016 | 2.701597 | 0.301597 | 2.201597 | 2.101597 |
OC1=NC(=NC2=C1C=CC=C2)CCC(=O)N(C3CCN(CC3)C)C
| 0.926989 | 8.56989 | 7.66989 | 7.76989 | 7.76989 |
O=C1C=2C(=NC(=NC2)NC3=CC(=CC(=C3)C)C)CC(C1)C4=CC=C(OC)C=C4
| 0.714341 | 8.243407 | 4.643407 | 6.743407 | 7.743407 |
S(=O)(=O)(N1CCOCC1)C=2C=CC(NC(=O)CN3C(O)=CC=C3O)=CC2
| 0.695828 | 6.058277 | 4.058277 | 5.058277 | 4.158277 |
O1N=C(C(=N1)N)C(=O)NCCNCC2=CC(OCC)=CC=C2
| 0.610549 | 4.805493 | 3.705493 | 3.705493 | 4.005493 |
P(OCC(CCCC)CC)(OCC(CCCC)CC)(OCC(CCCC)CC)=O
| 0.169288 | -1.607125 | -1.907125 | -2.007125 | -1.307125 |
S1C2=C(C=C1C(=O)NCC=3OC=CC3)CSC2
| 0.927252 | 6.572521 | 6.272521 | 6.072521 | 6.172521 |
O=C1N(CC=C)C(=O)NC(=O)C1C(=NCC2=CC(OC)=CC(OC)=C2)C
| 0.452464 | 2.824642 | 1.724642 | 2.424642 | 1.424642 |
N1(CCCC1)C(C=2N(N=NN2)CC3=CC=CC=C3)C4=CC=C(C=C4)C#N
| 0.711638 | 5.416379 | 5.516379 | 6.616379 | 3.216379 |
O=C(N[C@H](C1=NC=2C(N1)=CC=CC2)CC3=CC=CC=C3)CC4=CC=CC=C4
| 0.544363 | 5.743627 | 4.243627 | 5.143627 | 4.343627 |
O=C1N(C=C(C2=C1N(C=3C2=CC=CC3)C)C(=O)N4CCN(CC4)C5=CC=C(OC)C=C5)C
| 0.50145 | 5.114504 | 2.414504 | 3.914504 | 4.114504 |
OC=1N(C(O)=CC1)C=2C=C(C=CC2)C(OC3=CC=CC=C3)=O
| 0.575058 | 4.950579 | 4.850579 | 5.250579 | 3.950579 |
O1C(C=2N(CC3=CC=CN=C3)C(O)=C(O)C2C(=O)C4=CC(OCC)=CC=C4)=CC=C1
| 0.447449 | 2.674489 | 2.374489 | 3.874489 | 1.774489 |
O=C1N(C(=O)N(C(=O)C1C=NCCOC=2C(=CC=CC2)C)C)C
| 0.462828 | 2.828276 | 2.728276 | 2.428276 | 2.728276 |
O(C1=C(C=C(C=C1)C)C)CC(=O)NC2=CC=C(C=3OC=4C(N3)=NC=CC4)C=C2
| 0.556294 | 6.362944 | 2.962944 | 5.362944 | 5.162944 |
FC1=CC=C(C=2N=C3N(C2C=4N=C(N=CC4)NCC(CN(C)C)(C)C)C=CN=C3)C=C1
| 0.488387 | 4.583869 | 2.083869 | 3.183869 | 3.683869 |
O1C=2C(N(C(=O)CCC(=O)NC3CCN(C(OCC)=O)CC3)CC1C)=CC(=CC2)C
| 0.795719 | 8.157192 | 4.657192 | 6.757192 | 5.957192 |
S1C=C(C2C(=CN(C=C2C(OC)=O)CC3OCCC3)C(OC)=O)C=C1
| 0.748933 | 4.889334 | 4.889334 | 4.989334 | 3.989334 |
C=1(CSC2=NN=C(C3=CC=C(C=C3)OC)N2N1)C=4C=CC(=CC4)OC
| 0.720744 | 6.007444 | 4.407444 | 5.707444 | 5.707444 |
FC=1C(N2CCN(C3=NC=4C(N=C3C(C(=O)NCCCC)C#N)=CC=CC4)CC2)=CC=CC1
| 0.558248 | 4.482478 | 1.882478 | 3.182478 | 3.982478 |
C1(C(C(C=2C=CC=CC2)C1C(OCCC(C)C)=O)C(O)=O)C=3C=CC=CC3
| 0.734296 | 5.642961 | 6.442961 | 6.342961 | 4.642961 |
ClC=1C=C(N2CCN(CC2)C(=O)CC3=CC=C(N4C(=O)C5=C(NC4=O)C=CC=C5)C=C3)C=CC1
| 0.492341 | 6.323406 | 2.723406 | 5.923406 | 5.923406 |
ClC=1C(CN2C(NC3=CC=CN=C3)=C4C(=C2O)C=CC=C4)=CC=CC1
| 0.532919 | 4.729185 | 4.729185 | 3.329185 | 3.629185 |
S(=O)(=O)(C=1C=2C(N(C1)CCC)=CC=CC2)CC(=O)NC=3C=CC(OCC)=CC3
| 0.622778 | 5.327775 | 4.627775 | 4.327775 | 4.927775 |
O=C1NC2=C(N(C1(C)C)C(=O)COC(=O)CN3C(=O)C4=C(N=C3)C=CC=C4)C=CC=C2
| 0.643544 | 7.335438 | 4.235438 | 5.035438 | 6.735438 |
S(C=1N(CC)C(=O)C2=C(N1)C=CC=C2)CC=3NC=4C(C(=O)N3)=CC=CC4
| 0.444757 | 4.347571 | 3.047571 | 4.047571 | 3.447571 |
FC(F)(F)C1=CC(N(C(=O)CN2C=3C(OC2=O)=CC=CC3)CC)=CC=C1
| 0.709873 | 6.498735 | 6.398735 | 6.198735 | 5.698735 |
S(C1=C(C(=O)N2N=NC=3C2=CC=CC3)C=CC=C1)CC
| 0.69237 | 4.823695 | 5.423695 | 5.423695 | 3.823695 |
S1C(CC(OC=2C=CC(NC(=O)C)=CC2)=O)=C(O)N=C1O
| 0.585274 | 4.352736 | 3.652736 | 3.652736 | 3.452736 |
O1C2=C(OC1)C=CC(=C2)C(=O)NCC(N3CCOCC3)C4=CN=CC=C4
| 0.878593 | 7.585933 | 7.485933 | 7.185933 | 6.985933 |
S(=O)(=O)(NCC(=O)N(CC=1SC=CC1)CC(=O)NCC=2OC=CC2)C3=CC=C(C=C3)C
| 0.481506 | 3.815057 | 1.215057 | 3.115057 | 3.315057 |
S(=O)(=O)(NCC1=CC=CC=C1)C=2C=CC(NC(OCC)=O)=CC2
| 0.850524 | 7.605236 | 5.905236 | 6.505236 | 6.305236 |
ClC=1C=C(N2C3=NC(=NC(=C3N=C2O)C(=O)N)C4=CC(OC)=C(OC)C=C4)C=CC1
| 0.503032 | 5.230319 | 1.130319 | 4.330319 | 3.930319 |
O=C(NN1C(=CC=C1C)C)C=2C=CC=CC2
| 0.818366 | 6.383655 | 5.983655 | 5.583655 | 4.083655 |
BrC1=CC=C(C2NC(=S)N=C3C2N4CCC3CC4)C=C1
| 0.789626 | 5.796262 | 6.296262 | 5.696262 | 4.896262 |
S(=O)(=O)(N1N=C(OC(=O)C=2OC=CC2)C=C1N)C3=CC=C(OC)C=C3
| 0.676123 | 5.361232 | 4.661232 | 5.361232 | 4.661232 |
S(C=1OC(=NN1)[C@@H](N)CC=2C=3C(NC2)=CC=CC3)CC4=CC=C(F)C=C4
| 0.498023 | 4.58023 | 4.38023 | 3.98023 | 4.18023 |
BrC=1C=C(S(=O)(=O)N2CCC(CC2)C(OCC)=O)C=3N(C(CC3C1)C)C(=O)C
| 0.628426 | 5.184264 | 2.284264 | 2.284264 | 3.184264 |
BrC=1C(OC)=C(C(=O)NC[C@H]2N(CCC2)CC)C(OC)=CC1
| 0.835602 | 5.656024 | 5.656024 | 5.556024 | 4.756024 |
S1C2=C(CCCC2)C3=C1N=C(SCC=4N(C5=CC=CC=C5)C(SCC(OCC)=O)=NN4)N=C3O
| 0.202015 | 1.620153 | -1.779847 | 1.020153 | 0.820153 |
O1C(=C(N)C=2C1=NC(=CC2C)C)C(=O)C3=CC=C(C=C3)CC
| 0.745478 | 6.754785 | 5.854785 | 6.254785 | 6.054785 |
S(C1=NN2C(=C(CC3=CC=C(C=C3)C)C(=NC2=N1)C)C)CC(=O)NCC=4OC=CC4
| 0.458701 | 4.087014 | 1.187014 | 4.487014 | 3.387014 |
S(C=1N(C(=O)C2=C(N1)C=CC=C2)CC=3OC=CC3)CC4=C5OCOCC5=CC(=C4)C(OCC)=O
| 0.219614 | 1.69614 | -1.60386 | 1.19614 | 0.69614 |
O=C1N=C(NC(=O)C1(CCCC)CCCC)NC2=CC(=CC=C2)C
| 0.747794 | 5.677942 | 6.577942 | 5.377942 | 4.977942 |
O=C1N(C(C)(C)C)CC(=O)N(C1C2=CC=C(N(C)C)C=C2)C=3C(=CC=CC3)C
| 0.81525 | 7.552501 | 3.952501 | 5.252501 | 6.052501 |
ClC=1C(NC2=C(CC(OCC(=O)O)=O)C=CC=C2)=C(Cl)C=CC1
| 0.769662 | 6.596621 | 5.896621 | 5.396621 | 5.096621 |
O=C1N(C2CCCCC2)C(C(=O)N1C3=CC(OC)=CC=C3)CC(=O)NC=4C=CC=CC4
| 0.709486 | 6.194863 | 3.694863 | 6.794863 | 6.494863 |
S=C(N1CCCCC1)NC2=C(C=C(OC)C(OC)=C2)C(OC)=O
| 0.668818 | 3.688179 | 3.388179 | 3.888179 | 3.288179 |
O=C1N(C(=O)NC1(C2=CC=CC=C2)C)CC(=O)C3=CC(OC)=C(OC)C=C3
| 0.624935 | 5.849352 | 4.749352 | 5.149352 | 4.349352 |
OC1=NC=2C(C=C1C(N3C=4C(CC3)=CC=CC4)C=5N(N=NN5)C(CC)(C)C)=CC(OC)=C(OC)C2
| 0.424691 | 3.546908 | -0.153092 | 2.646908 | 2.546908 |
S1C(=NN2C1=NC(=O)C=C2C(OC)=O)C=3C=CC(F)=CC3
| 0.674303 | 6.043035 | 5.343035 | 4.643035 | 3.643035 |
ClC=1N=CC=CC1NC(=O)C2C=3C(OC=4C2=CC=CC4)=CC=CC3
| 0.695078 | 7.350782 | 6.750782 | 5.650782 | 5.350782 |
OC1=CC(C2N3C(=NC=4N(N=C(C24)C)C5=CC=CC=C5)C(=NC=6C3=CC=CC6)NC7=CC=CC=C7)=CC=C1O
| 0.243518 | 1.835178 | -0.864822 | 0.635178 | 2.935178 |
BrC12CC3(CC(C1)CC(C3)C2)CC(=O)NC=4C=CC(S(=O)(=O)NC=5ON=C(C5C)C)=CC4
| 0.511079 | 6.310786 | 2.210786 | 5.810786 | 3.510786 |
FC1=CC=C(CN2N=NN=C2CN(CC3=CC=4C(N=C3O)=CC(=CC4)C)CCO)C=C1
| 0.449761 | 4.797614 | 2.997614 | 3.697614 | 2.697614 |
O(C1=C(C2=NC=3NN=NC3C(O)=N2)C=CC=C1)CCC
| 0.751947 | 6.419472 | 5.319472 | 5.719472 | 5.119472 |
S(=O)(=O)(N(C(C(=O)N1CCN(CC1)C(OCC)=O)C)C2=CC=C(OC3=CC=CC=C3)C=C2)C
| 0.610977 | 5.20977 | 2.30977 | 2.60977 | 3.10977 |
O1C(=NN=C1C2=CC=CN=C2)C3=CC(OC)=C(OC)C=C3
| 0.732918 | 5.729184 | 5.429184 | 5.429184 | 5.429184 |
S1C=2N(C(C(=C(N2)C)C(OC)=O)/C=C/C3=CC=CC=C3)C(=O)C1C
| 0.792736 | 5.927356 | 4.627356 | 6.327356 | 5.027356 |
S1N=C(C(N)=C1C(=O)N(C(C=2OC(=CC2)C)C(=O)NCCOC)C=3C=C(C(=CC3)C)C)C(=O)N
| 0.393457 | 1.834573 | -0.365427 | 0.534573 | 1.334573 |
ClC1=CC=C(C2N3N(CCC3)C(=S)N2C4=CC=CC=C4)C=C1
| 0.768025 | 6.780246 | 5.680246 | 4.980246 | 4.780246 |
ClC1=CC(NC(=O)CSC=2OC(=NN2)CN3N=NC=4C3=CC=CC4)=CC=C1
| 0.495743 | 4.557434 | 2.357434 | 4.157434 | 4.057434 |
O=C1N(C(=O)C=2C3=C1C=CC=C3C=CC2)CCCC(=O)N4CC=5C(CC4)=CC=CC5
| 0.628354 | 8.883544 | 4.983544 | 6.283544 | 6.883544 |
S(C1CCOC1=O)C=2OC(=NN2)C=3C=CC(O)=CC3
| 0.857269 | 7.072691 | 6.572691 | 6.472691 | 6.072691 |
FC(F)(F)C=1N=C(N=C(C1)C2=CC=C(OC)C=C2)NCC3=CN=CC=C3
| 0.739706 | 6.897062 | 6.297062 | 6.397062 | 6.997062 |
O1C=2C(N(C(=O)C1C)CCC(=O)N3CCC4(OCCO4)CC3)=CC(=CC2)C
| 0.807923 | 8.079232 | 4.879232 | 6.779232 | 6.179232 |
S(C=1N(C=2C(N1)=CC=CC2)CC(=O)NC3CCCC3)CC(=O)N4CC=5C(CC4)=CC=CC5
| 0.583152 | 6.63152 | 2.23152 | 5.23152 | 5.03152 |
S1C(=NC(C2=CC(=C(O)C=C2)C(=O)N)=C1)NCC=C
| 0.729912 | 5.999121 | 4.999121 | 4.699121 | 4.699121 |
ClC1=CC(NC(=O)NC2=CC=C(C=3C4=C(SC3)C(=CN=C4N)C(=O)NC)C=C2)=CC=C1
| 0.341443 | 4.714429 | 1.014429 | 3.714429 | 1.714429 |
ClC1=CC=C(S(=O)(=O)NC2=NC=3C(N=C2SCC4=C(ON=C4C)C)=CC=CC3)C=C1
| 0.404862 | 3.248616 | 2.448616 | 3.048616 | 2.248616 |
S(CC=1ON=C(N1)C2=CC=CN=C2)C3=CC=CC=C3
| 0.679139 | 5.091395 | 4.891395 | 4.791395 | 4.791395 |
O1C=2C(OC1)=CC=C(C2)CNC(=O)C3=NC=CC=C3
| 0.90829 | 7.482897 | 7.082897 | 7.182897 | 7.182897 |
O=C(NC1=C(C=C(N(CC)CC)C=C1)C)CN2N=C3C(=C2)CC(CC3)C
| 0.858276 | 7.482763 | 5.382763 | 7.382763 | 6.482763 |
O(C1=CC=C(NC(=O)C=2N=NN(CC(=O)NC=3C(OC)=CC=CC3)C2N)C=C1)CC
| 0.518033 | 4.78033 | 2.38033 | 4.68033 | 4.48033 |
O1C2=C(C=3C(C1=O)CCC3)C(OC(C(OC)=O)C)=CC(=C2)C
| 0.634284 | 4.642838 | 4.242838 | 4.242838 | 4.142838 |
ClCC(=O)N1C2C=3N(C=4C(C(=O)C3CC2)=CC(=CC4)C)CC1
| 0.758089 | 6.980887 | 7.780887 | 5.580887 | 5.680887 |
S(C=1N(CC)C(=NN1)COC2=CC=C(C=C2)C)CC3=CC=C(C=C3)C#N
| 0.583294 | 5.332936 | 3.432936 | 4.332936 | 4.032936 |
S(CC1=C(N(N=C1)C2=CC=CC=C2)N3C=CC=C3)CC(=O)NC4CCN(C(OCC)=O)CC4
| 0.547156 | 4.171564 | 2.071564 | 4.671564 | 4.071564 |
S(C=1OC(=NN1)C=2C=CC(C(C)(C)C)=CC2)CC(=O)C3=CC=4OCCOC4C=C3
| 0.442507 | 4.52507 | 2.42507 | 4.52507 | 3.92507 |
O=C(N1C=2C(N=C1)=CC=CC2)CCCC(=O)N3C=4C(N=C3)=CC=CC4
| 0.573021 | 5.630208 | 5.230208 | 4.930208 | 4.830208 |
O=C(NC1=C(C2=NN(N=N2)CC(=O)NC(C)(C)C)C=CC=C1)C=3N=CC=NC3
| 0.682578 | 6.325779 | 4.825779 | 5.425779 | 4.725779 |
OC=1N(C(NC=2C=C3OCCOC3=CC2)=C4C1C=CC=C4)CC=5OC=CC5
| 0.559262 | 4.692621 | 5.192621 | 4.192621 | 3.992621 |
S=C1N(CCCOC)C(=O)C=2C(N1)=NC=CC2
| 0.660398 | 3.10398 | 3.00398 | 3.30398 | 2.80398 |
C=1(C(=CC=C(C1)C(C(O)=O)C)C=2C=CC=CC2)F
| 0.89375 | 7.437504 | 7.137504 | 6.837504 | 6.237504 |
S(C=1N=CN=C(C1)C)CNC(=O)C=2C=CC=CC2
| 0.519665 | 3.096647 | 2.896647 | 2.696647 | 2.696647 |
FC1=C(C(O)(CN2N=CN=C2)CN3N=CN=C3)C=CC(F)=C1
| 0.751516 | 5.11516 | 5.21516 | 5.31516 | 3.91516 |
S1C(N(C(=O)C2=CN=CC=C2)C)=NN=C1C=3C=CC(=CC3)C
| 0.745237 | 6.352374 | 3.752374 | 5.752374 | 4.752374 |
O(C(=O)C=1N=C(NC2=CC=C(C=C2)C(OCC)=O)C=3C(N1)=CC=CC3)CC
| 0.665674 | 6.356737 | 3.756737 | 5.156737 | 4.556737 |
S1C(=C2NC(NC(=O)C2=C1C)(CCCC)C)C(OCC)=O
| 0.81894 | 5.689402 | 5.689402 | 5.689402 | 4.589402 |
C1=CC=2C(=NC=3N(C2C=C1)N=C(C3)C)O
| 0.601169 | 4.511694 | 3.911694 | 3.511694 | 3.411694 |
O/N=C\1/C(C(NC(C1C)C2=CC=C(N(C)C)C=C2)C3=CC=C(N(C)C)C=C3)C
| 0.613092 | 6.030921 | 2.930921 | 4.530921 | 3.730921 |
O(C=1C=C2C(=CC1)C=CC=C2)CC(=O)N3CCN(C(=O)C4=CN=CC=C4)CC3
| 0.703239 | 7.432393 | 4.032393 | 6.532393 | 6.532393 |
O1N=C(N=C1COC=2C(=CC=CC2)C)C3=CC=C(NC(=O)C=4OC=CC4)C=C3
| 0.534668 | 5.346678 | 3.246678 | 5.146678 | 4.946678 |
S(CC=1N(C=2C(C1C#N)=CC=CC2)C)C3=CC=C(C=C3)C
| 0.657346 | 5.373455 | 5.173455 | 4.673455 | 4.873455 |
BrC1=CC2=C3N=CN(/N=C/C4=CC(CN5CCOCC5)=C(OC)C=C4)C(O)=C3N=C2C=C1
| 0.424293 | 4.542927 | 1.042927 | 3.542927 | 3.042927 |
O1C=2C(C(C=3C1=NC=4C(C3)=CC=CC4)C(C#N)C#N)C(=O)CC(C2)(C)C
| 0.78413 | 7.741296 | 4.041296 | 4.441296 | 5.341296 |
C1=C(C=C(C(=C1O)C(CCC=2C=CC(=CC2)O)=O)O)O
| 0.641341 | 4.813414 | 4.613414 | 4.413414 | 3.913414 |
P(OCC)(OCC)(=O)C=1N=C(OC1NCC2=CC=CC=C2)/C=C/C3=CC=CC=C3
| 0.452764 | 3.427638 | 0.527638 | 2.927638 | 2.927638 |
FC=1C(C=2N=C3OC=CN3C2C=4C=C5N(N=NC5=CC4)C(C)C)=CC=C(F)C1
| 0.448903 | 4.589026 | 3.689026 | 2.689026 | 3.589026 |
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