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(=C1)COC=2C(OC)=CC=CC2)NC(=O)C=3OC=CC3
| 0.747664 | 6.376635 | 5.176635 | 5.876635 | 5.576635 |
O=C(NC=1N(N=C(C1)C)C=2N=C(C=C(N2)C)C)C(C3=CC=CC=C3)CC
| 0.761796 | 7.117961 | 4.917961 | 6.117961 | 5.817961 |
S(=O)(=O)(NCCC(=O)NC1=C(C=C(C=C1)C)C)C=2C=C3OC(=O)N(C3=CC2)C
| 0.654513 | 6.945133 | 5.345133 | 6.445133 | 5.345133 |
ClC=1C=C(N2CCN(C3=NC(=O)N(C(=O)C3)C4CCCCC4)CC2)C=CC1
| 0.777044 | 7.67044 | 4.57044 | 7.47044 | 6.77044 |
S(C=1N(C2=CC(OC)=CC=C2)C(=NN1)C3=NC=CN=C3)C
| 0.689453 | 4.794535 | 3.894535 | 3.594535 | 2.894535 |
S(=O)(=O)(N1CCN(C2CCCCC2)CC1)C3=CC4=C(N(CCC4)C(=O)C)C=C3
| 0.775639 | 7.056394 | 4.156394 | 7.256394 | 6.956394 |
ClC1=CC=C(N2C(N(O)C(=O)NC=3C=CC(Cl)=CC3)C(N(C2=O)CC(=O)NCC(OC)=O)(C)C)C=C1
| 0.280839 | 1.808388 | -0.991612 | 0.108388 | 0.508388 |
S1C(C=2N(C=3C(N2)=CC=CC3)C)C(N(C1=S)C4=CC=CC=C4)=N
| 0.713718 | 5.237177 | 5.537177 | 4.537177 | 4.937177 |
S(C=1N(C2=C(N(C(=O)NC2=O)C)N1)CCCC3=CC=CC=C3)CCN4CCCCC4
| 0.559524 | 4.395241 | 3.795241 | 4.095241 | 3.395241 |
O(C(=O)C1CCN(CC1)CC2=C(NN=C2)C3=CC=C(C=C3)C)CC
| 0.857153 | 6.771526 | 7.071526 | 6.971526 | 5.871526 |
ClC=1C=C2C(=C(C3=NNC(C3)C4=CC=CC=C4)C(O)=NC2=CC1)C5=CC=CC=C5
| 0.464263 | 4.942632 | 1.442632 | 3.442632 | 2.642632 |
S1C2=C(N(C(=C2)C(=O)NC=3C=C(OC)C(OC)=CC3)CC4=CC=C(F)C=C4)C=C1
| 0.477718 | 3.277183 | 2.877183 | 3.377183 | 3.077183 |
ClC1=CC=C(OCC(O)CN2S(=O)(=O)C3=C(C2=O)C=CC=C3)C=C1
| 0.872453 | 7.724528 | 7.224528 | 7.424528 | 7.424528 |
C1(C(=O)C=2C=CC=CC2)=C(C=C(C=C1)O)O
| 0.754118 | 6.241183 | 5.941183 | 5.241183 | 4.841183 |
S(=O)(=O)(N1C=2C(=CC(C=3N=C(SC3)NC(=O)CCC)=CC2)CC1)C
| 0.883503 | 7.535031 | 5.735031 | 7.835031 | 7.535031 |
O=C(NC1=CC=C(N(=O)=O)C=C1)/C(/NC(=O)C2CCCCC2)=C/C3=CC(N(=O)=O)=CC=C3
| 0.376817 | 4.368167 | 0.768167 | 3.468167 | 1.768167 |
S1C=2CCCC2C=C1C(OC3=CC=4OCOC4C=C3)=O
| 0.628646 | 4.886463 | 4.786463 | 4.286463 | 4.286463 |
O=C(NC1CCCCC1)C(N(CC=2OC=CC2)C(=O)CC=3NC(O)=NC3O)(CC)C
| 0.521003 | 3.610034 | 3.210034 | 3.710034 | 2.810034 |
C1=C(N)C(OC2=CC=CC=C2)=CC=C1Cl
| 0.781831 | 5.318307 | 5.018307 | 5.018307 | 4.818307 |
O1C(=NN=C1C=2C=CC=CC2)C3=CC(NC(=O)CC=4C=C(OC)C(OC)=CC4)=CC=C3
| 0.474649 | 5.746494 | 2.446494 | 5.546494 | 5.046494 |
S1C(=NC(=C1C)C2=CC=C(OC)C=C2)NC(=O)C=3N(N=C(C3)C(C)(C)C)C
| 0.723299 | 6.732993 | 3.232993 | 6.032993 | 6.032993 |
FC(F)(F)C1N2N=C(C=C2NC(C1)C=3OC=CC3)C(=O)NC4=NOC(=C4)C
| 0.718163 | 6.681626 | 5.081626 | 6.281626 | 7.081626 |
S1N=NC(C(=O)N(C2CC2)C(C=3C=CN=CC3)C(=O)NCC4=CC=CC=C4)=C1
| 0.666576 | 5.265758 | 4.565758 | 5.465758 | 3.665758 |
O(CC(=O)NN1C=2C(N=C1)=CC=CC2)C3=CC=C(C=C3)C
| 0.799051 | 6.790508 | 6.690508 | 6.390508 | 6.490508 |
ClC1=C(N2CCOCC2)C=CC(NC(=O)CSCC(=O)NC=3C=CC(=CC3)C)=C1
| 0.694624 | 6.14624 | 4.14624 | 7.04624 | 5.14624 |
P1(=O)(NC=2C(N1)=CC=CC2)C3=CC=C(OC)C=C3
| 0.814716 | 6.447162 | 6.447162 | 6.247162 | 5.847162 |
O(CC(=O)N1CCN(CC=2C=3C(NC2)=CC=CC3)CC1)C4=CC=C(OC)C=C4
| 0.715536 | 6.555361 | 4.855361 | 6.555361 | 6.255361 |
O=C(NCCC)C=1C2=NC=3C(N=C2N(C1N)C4=CC(OC)=CC(OC)=C4)=CC=CC3
| 0.509964 | 4.299641 | 0.899641 | 2.999641 | 2.799641 |
O1C(=CC=C1COC2=CC=C(OCC)C=C2)C(O)=O
| 0.866282 | 6.562817 | 6.062817 | 5.862817 | 5.662817 |
O=C1N(C(=O)CC(=C1C#N)C)CC(O)C
| 0.645732 | 3.757316 | 2.957316 | 2.757316 | 2.657316 |
ClC\1=NSS/C1=N/C2=CC(OC)=C(OC)C(OC)=C2
| 0.812773 | 4.327727 | 4.027727 | 4.227727 | 4.027727 |
S(C=1N(C(=NN1)C=2OC=3C(C2)=CC=CC3OC)CC)CC(=O)NC4CCCCC4
| 0.581846 | 5.718464 | 3.718464 | 4.718464 | 4.118464 |
O1NC(CC1(O)C2(O)CCCCC2)C(C)C
| 0.668076 | 3.880763 | 3.780763 | 4.180763 | 3.780763 |
ClC=1C(OC)=CC(S(=O)(=O)N2CCN(CC2)C)=CC1
| 0.84408 | 4.840802 | 6.040802 | 5.640802 | 5.840802 |
OC1=C(C(NC=2N=CC=CC2)C3=CC(OC)=C(O)C(OC)=C3)C=CC4=C1N=C(C=C4)C
| 0.422837 | 3.528366 | 0.228366 | 2.728366 | 2.528366 |
O1C(=C(C(=CC1=O)C)C(=O)NCC2=CC=CN=C2)C
| 0.906838 | 7.368385 | 6.968385 | 6.868385 | 6.068385 |
S(C=1N(C=2C(=CC=CC2CC)CC)C(=NN1)C3=CN=CC=C3)C=C4N=C5SC=CN5C(=O)C4
| 0.457556 | 3.175562 | 0.975562 | 3.075562 | 2.775562 |
S1C(=C(C2=C1N=CN(C2=O)CC)C)C(=O)N3CCN(CC3)C4=CC=C(OC)C=C4
| 0.659214 | 4.892141 | 3.092141 | 3.792141 | 4.892141 |
S1C2=C(N3CCN(CC3)CC)N=C(N=C2N(C1=S)C)C
| 0.79519 | 4.851898 | 4.051898 | 5.051898 | 4.151898 |
ClC1=C(N2CCCC2)C=CC(NC(=O)C=3OC=CC3)=C1
| 0.935353 | 8.053532 | 7.653532 | 7.553532 | 6.653532 |
O1C2=C(OC1)C=CC(=C2)C3=NN(N=N3)CC(=O)NCC=4OC=CC4
| 0.744472 | 6.744721 | 6.044721 | 6.544721 | 6.044721 |
O=C(NC=1C(=CC(=CC1)C)C)C(=NC(=O)C2CCCCC2)CC3=CC(N(=O)=O)=CC=C3
| 0.405299 | 4.452988 | 1.752988 | 3.152988 | 2.752988 |
O([C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)C=4C(CC3)=CC(O)=CC4)CC1)C)C(=O)CCCC
| 0.739743 | 7.197427 | 5.497427 | 6.797427 | 5.297427 |
S1C(NC(=O)C=2OC=CC2)=C(C(N3CCCC3)C4=CC=CN=C4)C(=C1C)C
| 0.690228 | 5.30228 | 3.00228 | 4.90228 | 4.60228 |
S(=O)(=O)(C=1N=C(C=2C(OC)=CC=CC2)C=C(N1)C(F)(F)F)CCCC(=O)NC(C)C
| 0.626678 | 5.366783 | 4.666783 | 5.166783 | 4.466783 |
S1C2=C(CCCC2)C(=C1NC(=O)C(C)C)C=3NC=4C(N3)=CC=CC4
| 0.72228 | 6.222797 | 5.222797 | 5.522797 | 5.322797 |
FC(F)(F)C1(NC(=O)N(C1=O)CC2=CC=CN=C2)NC(=O)C=3C=CC=CC3
| 0.794383 | 7.143831 | 6.543831 | 6.943831 | 6.043831 |
O1C2(C(O)(N(C1=O)CCCN3C(=NC=C3)C)C)CCCCC2
| 0.927498 | 7.574982 | 7.374982 | 6.674982 | 5.874982 |
FC=1C(C(=O)NC(CC2=CC=CC=C2)CO)=CC=C(C1)C=3C=CN=CC3
| 0.71749 | 7.174904 | 5.974904 | 5.974904 | 5.074904 |
O=C(NCC1=CC=CN=C1)CCC2=CC=CC=C2
| 0.871162 | 6.811619 | 6.411619 | 6.311619 | 6.211619 |
O=C(NC(CC1=CC=CC=C1)(C)C)C=C
| 0.747445 | 4.774453 | 4.274453 | 4.274453 | 4.274453 |
O(C(=O)C1=CC(N2C=C3C(=C2NC)C=CC=C3)=CC=C1)C
| 0.747133 | 6.471326 | 6.371326 | 5.171326 | 5.271326 |
O1C(C=2N(CC3=CC=CN=C3)C(O)=C(O)C2C(=O)C4=CC(OC)=CC=C4)=CC=C1
| 0.48558 | 2.955805 | 2.855805 | 4.355805 | 2.455805 |
S(=O)(=O)(N1CCCCC1)C=2C=CC(=CC2)C(=O)C(C=3N(C4=C(N3)C=CC=C4)C)C#N
| 0.588297 | 5.682967 | 2.482967 | 5.482967 | 3.782967 |
O1N=C(N=C1CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C=5C=CC(=CC5)C
| 0.438122 | 5.381217 | 1.781217 | 3.381217 | 4.081217 |
O=C(O)C1=CC(N2C(=CC=C2)/C=N/O)=CC=C1
| 0.480664 | 3.206638 | 2.306638 | 2.606638 | 2.306638 |
O1C(CCC1)CNC=2N3C(=NC2C4=CC(OCC)=C(O)C=C4)C=CC=C3
| 0.707227 | 6.172268 | 5.272268 | 5.072268 | 5.772268 |
S(=O)(=O)(NCC=1C=CC(C(=O)N2CCC(CC2)CC3=CC=CC=C3)=CC1)C=4C(=CC=C(C4)C)C
| 0.528707 | 7.387069 | 3.487069 | 5.787069 | 5.787069 |
O=C(N1CCN(CC1)CC2=CC=CC=C2)NC=3C4=C(C=CC3)C=CC=C4
| 0.772491 | 8.624908 | 5.024908 | 7.224908 | 6.724908 |
O(C=1C=C(N/C(/NC2=NC(=CC(=N2)C)C)=N/C(=O)C)C=CC1OC)C
| 0.650055 | 5.200551 | 5.300551 | 4.400551 | 4.100551 |
FC1=CC=C(N2CCN(C(C=3N(N=NN3)C4CCCC4)C5=CC=6C(N=C5O)=CC(=CC6)C)CC2)C=C1
| 0.446711 | 4.567105 | 1.267105 | 3.267105 | 4.267105 |
ClC=1C(O)=C(C=2OC(=O)C=C(C2C1)C)CN3CCC(CC3)C
| 0.857027 | 7.770266 | 7.070266 | 6.670266 | 6.270266 |
O(CC(CCCC)CC)C(=O)CCCCC(OCC(CCCC)CC)=O
| 0.230356 | -0.596438 | -0.996438 | -1.096438 | -0.896438 |
O=C1N(N=C(C=2C1=CC=CC2)C(=O)N3CCN(CC3)C/C=C/C4=CC=CC=C4)CC5=CC=CC=C5
| 0.434135 | 5.641346 | 1.741346 | 3.141346 | 5.941346 |
BrC1=CC=C(C=2N=C(C=C(N2)NO)C)C=C1
| 0.830107 | 6.401069 | 6.301069 | 5.601069 | 4.901069 |
S1C(C(N(C1=S)C2=CC=C(OCC)C=C2)=N)C(=O)NCC3=CN=CC=C3
| 0.743407 | 5.134069 | 4.834069 | 5.434069 | 4.534069 |
O(C(C(=O)NC1=C(C=CC=C1)C(OC)=O)C)C2=CC=CC=C2
| 0.862214 | 7.022139 | 6.822139 | 6.922139 | 6.722139 |
ClC=1C(C(=O)N2CC(OC(C2)C)C)=CC(S(=O)(=O)NCC(C)C)=C(Cl)C1
| 0.789587 | 5.495873 | 4.895873 | 4.595873 | 5.695873 |
FC=1C=C2C(NC(=O)CCN3CCN(CC3)CC4=CC=5OCOC5C=C4)=C(NC2=CC1)C(OC)=O
| 0.500098 | 5.800976 | 2.200976 | 5.100976 | 4.500976 |
ClC=1C=C(CSCC(=O)NCC=2C=C3OCOC3=CC2)C=CC1
| 0.864924 | 7.44924 | 7.24924 | 6.94924 | 6.64924 |
O=C1C(C(=O)N(C=2C1=CC=CC2)C)C(=O)NC3CCCCCCC3
| 0.848928 | 7.989276 | 8.089276 | 5.889276 | 6.289276 |
O(C(=O)C=1C(NC(=O)N(C1C)CC2=CC=CC=C2)C3=CC=C(OC)C=C3)CC
| 0.774305 | 6.64305 | 4.34305 | 4.04305 | 4.64305 |
O(CCCC(=O)NC1=CC(=CC=C1)C(OC)=O)C2=CC=CC=C2
| 0.629191 | 5.091909 | 3.991909 | 4.291909 | 4.391909 |
C=1C=2[C@H](C=3OC(=C4C3C=CC(=C4OC)OC)O)N(CCC2C=C5C1OCO5)C
| 0.742394 | 7.623936 | 3.723936 | 4.723936 | 5.123936 |
O=C1N(C2=C(C(=O)N1CCCCC(=O)NC3CCCC3)C=CC=C2)CC(=O)NC4CCCC4
| 0.56834 | 5.383403 | 3.383403 | 4.483403 | 4.583403 |
C=1C=CC=2N(N=C(C2C(=O)C(C)C)C(C)C)C1
| 0.758117 | 5.08117 | 4.88117 | 5.28117 | 4.78117 |
O=C(NC(C1=CC=CC=C1)C2=CC=CC=C2)CN3C=4C(N=C3)=CC=CC4
| 0.597517 | 5.275174 | 5.375174 | 5.075174 | 5.775174 |
S(CC1=NC(N2CCCCC2)=NC(=N1)N)C3=NC(C4=CC=CC=C4)=C(C(O)=N3)C#N
| 0.467781 | 5.077807 | 1.477807 | 4.377807 | 2.677807 |
S=C1N(CC2OCCC2)C(=O)C3=C(N1)C=C(C=C3)C(=O)NCC=4OC=CC4
| 0.659457 | 6.29457 | 3.19457 | 5.79457 | 4.99457 |
O(C1=CC=CC=C1)CC(O)CN2N=C(C=C2C)C
| 0.876679 | 6.166794 | 6.366794 | 6.166794 | 5.966794 |
S1C(=NC(C=2SC=CC2)=C1)NC(=O)CC=3C(F)=CC=CC3
| 0.783424 | 7.134236 | 5.534236 | 6.134236 | 6.534236 |
FC1=CC=C(CN2N=NN=C2CN(C3CCCC3)CC4=CC=5C(N=C4O)=CC(=CC5C)C)C=C1
| 0.431544 | 4.415439 | 3.215439 | 3.915439 | 4.615439 |
S(=O)(=O)(N1CCOCC1)C2=CC=C(OCC(OC)=O)C=C2
| 0.724986 | 5.049857 | 4.349857 | 4.649857 | 4.149857 |
S(=O)(=O)(NCCC1=CC=CC=C1)C=2C=C3N(C(=O)N(C3=CC2)C)C
| 0.759562 | 6.695625 | 5.895625 | 6.695625 | 5.495625 |
S(=O)(=O)(NC(CCSC)C(=O)NC=1SC2=C(N1)C=CC(OCC)=C2)C=3SC=CC3
| 0.466852 | 3.268521 | 1.068521 | 2.668521 | 2.668521 |
FC(F)(F)C1=CC(NC(=O)C=2C=CC(N3N=C(C=C3C)C)=CC2)=C(N4CCOCC4)C=C1
| 0.639295 | 6.992945 | 4.092945 | 6.992945 | 5.192945 |
O1N=[N+](C=C1NC(OC)=O)CCCC
| 0.73426 | 3.742599 | 2.942599 | 3.242599 | 3.342599 |
S(=O)(=O)(N1C(CC=2C(C1)=CC=CC2)C(=O)NC=3SC=CN3)C4=CC=C(OC)C=C4
| 0.673741 | 5.537409 | 4.137409 | 4.537409 | 4.837409 |
ClC1=CC=2N(C=3N=C(N=C(N)C3C(=O)C2C=C1)N)C4=C(C=C(O)C=C4)C
| 0.444773 | 4.147733 | 2.447733 | 0.647733 | 2.047733 |
C12(C(C(Cl)(C3C1C(C=C3)Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
| 0.402356 | 0.023557 | 1.423557 | -0.076443 | -0.276443 |
ClC1=C(S(=O)(=O)N2N(C(=O)C(=C2C)CCO)C3=CC=CC=C3)C(Cl)=CC(Cl)=C1
| 0.628322 | 4.683216 | 3.983216 | 2.983216 | 3.483216 |
FC(F)(F)C1N2N=C(C=C2NC(C1)C=3OC=CC3)C(=O)NCC45CC6CC(C4)CC(C5)C6
| 0.684143 | 7.341429 | 3.641429 | 6.741429 | 5.941429 |
S(C=1OC(=NN1)C(N)CC2=CC=CC=C2)CC
| 0.824339 | 5.843394 | 5.443394 | 5.443394 | 5.043394 |
OC=1N(C(O)=C2C1C3CC2C=C3)CC(=O)NC4C=5C(CCC4)=CC=CC5
| 0.744168 | 7.841682 | 5.741682 | 5.741682 | 6.241682 |
S(=O)(=O)(N1CC(CCC1)C(=O)N2CCN(CC2)C=3N=CC=CN3)C4=CC=CC=C4
| 0.746496 | 7.564964 | 4.764964 | 7.364964 | 5.464964 |
SC1=NC=2C(C(=C1)C)=CC(=CC2)C
| 0.628115 | 3.581149 | 2.981149 | 2.881149 | 3.281149 |
S1(=O)(=O)C(C(N2CCOCC2)C1C=C)(C)C
| 0.662707 | 2.92707 | 2.92707 | 3.12707 | 1.52707 |
O=C(N1C=2C(CC1)=CC=CC2)C=3C(=C(NC3C)C(OCC)=O)C
| 0.886221 | 7.262211 | 7.662211 | 6.962211 | 6.262211 |
BrC=1C=C(C(=O)NC2=CC(Cl)=C(NC(=O)C=3OC=CC3)C=C2)C=CC1OCC
| 0.498577 | 4.585768 | 1.685768 | 3.785768 | 2.785768 |
ClC=1C(OCC=2OC(NCC=3OC=CC3)=C(N2)C#N)=CC=CC1
| 0.735859 | 5.758586 | 5.358586 | 5.358586 | 5.558586 |
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