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=2N(N=C1NC=3C=CC=CC3)C(=O)C=4C(N2)=CC(=CC4)C(=O)NCC=5SC=CC5
| 0.43675 | 4.667503 | 1.867503 | 4.567503 | 3.267503 |
O(CN(C=1C(CC)=CC=CC1C)C(=O)CN2C(=NC=3C2=CC=CC3)C(O)C)CC
| 0.58584 | 3.058405 | 3.458405 | 2.758405 | 3.058405 |
S(=O)(=O)(NC(=O)C1(N(CC1)C(=O)CCC)C)C=2SC=CC2
| 0.882994 | 6.329938 | 6.129938 | 5.929938 | 4.929938 |
O=C(NC1CCCCC1)C(N(C2=CC(=C(C=C2)C)C)C(=O)CN3N=C(N=N3)C=4C=CC=CC4)C5=NC=CC=C5
| 0.362552 | 4.025522 | 0.825522 | 3.525522 | 2.125522 |
O=C1N(C2=C(N3C1CCC3)C=CC(=C2)C#N)CC4=CC=C(C=C4)C
| 0.852853 | 7.128527 | 6.128527 | 6.028527 | 6.428527 |
OC=1N(C(O)=C2C3CC(C21)CC3)CCCC(=O)O
| 0.765136 | 4.651357 | 4.851357 | 5.251357 | 4.651357 |
N=1SC(=NC1N2C=NC=C2)N(CCCNCC3=CC=C4C(=C3)OCCO4)C
| 0.594248 | 5.542485 | 2.642485 | 4.842485 | 4.242485 |
BrC=1C=2C(=NC=CC2)C(N)=CC1OC
| 0.794365 | 5.043652 | 4.543652 | 4.743652 | 4.643652 |
S1C(C=2C(C(C=3C1=CC=CC3)C)=CC=CC2)CCCN(C)C
| 0.750817 | 5.40817 | 5.80817 | 6.10817 | 4.30817 |
O=C(NC(=O)NC1=C(C=C(C=C1)C)C)CN2CCN(CC2)C=3C=CC(O)=CC3
| 0.756534 | 8.065338 | 4.165338 | 6.765338 | 6.265338 |
OC1=NC=2C(C=C1CCN=C(O)C3=CC(N(=O)=O)=CC=C3)=CC=C(C2C)C
| 0.307199 | 3.671995 | 1.971995 | 2.971995 | 2.371995 |
S1C(C2(ON=C(C2)C3=CC(N(=O)=O)=CC=C3)C)=C(N=C1C(=O)NC4CC4)C
| 0.626698 | 5.566984 | 2.866984 | 4.966984 | 4.966984 |
S(C=1OC(=NN1)C=2C=3C(N=C(C2)C=4N=CC=CC4)=CC=CC3)CC(=O)NC5=CC(OC)=CC=C5
| 0.329029 | 4.290292 | -0.209708 | 4.090292 | 3.090292 |
S(C=1N(C(=NN1)C2=C(F)C=CC=C2)C3=CC=CC=C3)CC(=O)C4=CC=5C(C=C4)=CC=CC5
| 0.23339 | 3.633898 | 0.033898 | 2.733898 | 1.033898 |
O1C2=C(C=C(CN(C)C)C(O)=C2C)C3=C(C1=O)C=CC=C3
| 0.579977 | 5.599767 | 4.499767 | 3.599767 | 2.999767 |
S1C(N2C(=C(C(O)=C2O)C(=O)C=3OC=CC3)C=4OC(=CC4)C)=NC5=C1C=C(C=C5)C
| 0.387636 | 3.276362 | 0.576362 | 1.076362 | 2.076362 |
ClC1=C(S(=O)(=O)N(CC)CC)C=C(C=C1)C(=O)NC2=NOC(=C2)C
| 0.842239 | 6.722394 | 6.122394 | 6.622394 | 5.622394 |
ClC=1SC(S(=O)(=O)NC(=O)C2(N(CC2)C(=O)CC3=CC(=CC(=C3)C)C)C)=CC1
| 0.773974 | 7.239736 | 5.639736 | 6.439736 | 5.139736 |
S(=O)(=O)(CC=1N=C(OC1C)C=2C=CC(=CC2)C)CC(=O)NC3=CC=C(OCC)C=C3
| 0.584047 | 6.240473 | 2.640473 | 5.140473 | 4.640473 |
O1CC2(COC1C3=C(O)C=CC=C3)COC(OC2)C4=C(O)C=CC=C4
| 0.87228 | 8.222795 | 6.222795 | 6.322795 | 7.322795 |
FC=1C=CC(NC(=O)CCC2=NC3=C(N(C2=O)C)N(N=C3C)C4=CC=C(C=C4)C)=CC1
| 0.537266 | 5.872656 | 2.872656 | 4.172656 | 4.772656 |
BrC=1OC(C(=O)NC2=C(C=C(N(CC)CC)C=C2)C)=CC1
| 0.865746 | 6.857456 | 5.857456 | 6.157456 | 6.057456 |
C=1(OC(CSCC=2OC(CN(C)C)=CC2)=CC1)CN(C)C
| 0.745894 | 4.658939 | 4.258939 | 4.158939 | 4.558939 |
C1C(C2=CC(=C(C=C2)C)C)=NN(C(C)=O)C1C3=CC=C(C=C3)Br
| 0.74902 | 7.090196 | 6.690196 | 6.090196 | 5.690196 |
O=C1C=2C(C(C3=C1C=CC=C3)=CC=4C(OC)=CC(OC)=CC4)=CC=CC2
| 0.534472 | 5.844718 | 4.144718 | 4.344718 | 3.944718 |
O1C(CNC(=O)C2=C(N3N=C(C(=C3N=C2)C4=CC=CC=C4)C)C)=CC=C1C
| 0.600004 | 6.60004 | 3.50004 | 5.90004 | 5.30004 |
ClC1=C(S(=O)(=O)N2CCCC2)C=C(C=C1)C(OCC(=O)NC3CCCCC3)=O
| 0.70299 | 7.129896 | 3.929896 | 6.429896 | 6.129896 |
O=C(N1CC(N(CC1)C=2C=C(C=CC2)C)C)C=3C=CN=CC3
| 0.854537 | 6.945368 | 4.945368 | 6.145368 | 6.745368 |
O(C(=O)N1[C@@H](CC=2C(C1)=CC=CC2)C(=O)N[C@H](C)C(=O)NCC=3OC=CC3)C(C)(C)C
| 0.764205 | 6.642055 | 5.442055 | 6.342055 | 5.442055 |
ClC1=CC(C2=C3C(NC(=C2C(OC)=O)C)=C4C(=C3O)C=CC=C4)=CC(OCC)=C1O
| 0.375438 | 1.654384 | -0.145616 | -0.045616 | 0.854384 |
S(=O)(=O)(NC=1C=C2C=3N(CCC2)C(=O)CCC3C1)C4=CC=C(C=C4)C
| 0.919201 | 9.192012 | 8.192012 | 8.492012 | 8.192012 |
FC=1C=CC(C=2N3C(=NC=4C3=CC=CC4)C5=C(N2)C=CC=C5)=CC1
| 0.443019 | 4.430189 | 2.330189 | 3.730189 | 2.830189 |
O=C(N1N=C(CC1C2=CC=CC=C2)C=3C=CC(OC)=CC3)CCC(=O)O
| 0.865493 | 7.354925 | 7.354925 | 7.054925 | 6.854925 |
ClC1=CC(CNC=2C=CC(S(=O)(=O)N)=CC2)=CC(OCC)=C1OC
| 0.781347 | 6.613466 | 5.213466 | 5.713466 | 5.313466 |
N1(C(C)C)C=2C(N=C1)=CC(NCC3=NC=CC=C3)=CC2
| 0.783875 | 6.53875 | 5.73875 | 5.83875 | 5.83875 |
O=C(NC=1C(N(=O)=O)=CC=CC1)CN2CCC(NC(=O)NC3=CC(OC)=CC=C3)CC2
| 0.460795 | 5.007955 | 1.807955 | 4.307955 | 4.107955 |
O=C(N1CC(N2CCN(CC2)C3=CC=C(OC)C=C3)CCC1)NCCC(OCC)=O
| 0.682529 | 5.325286 | 2.725286 | 4.725286 | 4.425286 |
O=C(NCCN1CCCCC1)NC2=CC=C(C=C2)C(OCC)=O
| 0.790331 | 6.703309 | 3.803309 | 5.803309 | 5.803309 |
S(=O)(=O)(N1CCCCC1)C=2C=C(C(=O)N3CC(CCC3)C(F)(F)F)C=CC2C
| 0.753977 | 7.439773 | 6.239773 | 6.039773 | 6.839773 |
O=C(N)/C(=N/NC1=CC=C(C=C1)C(=O)C)/C2=NC(CC=3C2=CC=CC3)(C)C
| 0.486012 | 4.260117 | 3.160117 | 4.160117 | 2.960117 |
O1C=2C=C(C3=NN(C=C3/C=C/C(=O)NCCCN4CCOCC4)C5=CC=CC=C5)C=CC2OCC1
| 0.399274 | 4.792743 | 0.692743 | 3.392743 | 3.492743 |
O=C(NC1CCCC1)C2=C(C3=CC=CC=C3)C=CC=C2
| 0.8917 | 7.617 | 7.617 | 7.117 | 6.917 |
ClC=1C=C(CNC(=O)C2(OC=3N=CC=C(C3C2)C4=CC(=CC=C4)C(=O)N)C)C=CC1
| 0.658663 | 7.786627 | 4.786627 | 6.286627 | 6.686627 |
ClC=1C(OCC2=C(Cl)C=C(Cl)C=C2)=C(OC)C=C(CNCCO)C1
| 0.65928 | 4.792795 | 4.192795 | 4.492795 | 3.392795 |
O(C1=CC=C(C2N(CCC3=C2NC=4C3=CC=CC4)CCCN5N=CC=C5)C=C1)CC
| 0.48463 | 4.246301 | 2.146301 | 2.946301 | 3.446301 |
O(CCNC1=CC(N2CCCCC2)=CC=C1N(=O)=O)C=3C(=CC=CC3)C
| 0.453294 | 3.832945 | 1.932945 | 2.932945 | 2.932945 |
S(=O)(=O)(N1CCN(C(=O)CC1)CCOC(=O)NC=2C=CC(F)=CC2)C3=CC=C(C=C3)C
| 0.731461 | 7.614609 | 5.214609 | 7.314609 | 5.914609 |
O=C(N1CCCCC1)CN2N=C(C=CC2=O)C=3C=CC=CC3
| 0.869508 | 7.995083 | 7.395083 | 7.995083 | 6.695083 |
S(CCC(=O)N(CC(=O)NC=1C(F)=CC=CC1F)CC)C2=CC=C(C=C2)C
| 0.683783 | 5.937831 | 4.637831 | 5.837831 | 5.837831 |
ClC1=CC=C(C=2NN=C(NC(=O)C)C2)C=C1
| 0.840933 | 6.809334 | 6.509334 | 5.909334 | 5.809334 |
O=C(NC1=C(C=CC=C1)C)C(CC2=CC=CN=C2)C#N
| 0.923882 | 7.238824 | 7.438824 | 7.138824 | 6.838824 |
S(=O)(=O)(N1CCOCC1)C=2C=C(C(=O)NC3CCCC=4C3=CC=CC4)C(F)=CC2
| 0.828409 | 9.084091 | 6.084091 | 8.084091 | 7.684091 |
O[C@H]([C@H](CCCC)C(=O)N(CC=C)C1=CC=CC=C1)C=2C=CC(=CC2)C(=O)C
| 0.46938 | 3.093798 | 2.293798 | 2.493798 | 2.693798 |
O(C1=CC(NC(=O)COC(=O)/C=C/C=2OC=CC2)=CC=C1)C
| 0.654865 | 5.048649 | 4.148649 | 4.548649 | 4.448649 |
S1(=O)(=O)N=C(NCCC(OC(C(=O)NCC2=CC=CC=C2)C)=O)C3=C1C=CC=C3
| 0.660365 | 7.203647 | 4.803647 | 6.303647 | 5.603647 |
ClC1=CC=C(NC(=O)C2=C3N(N=C2)C=CC=N3)N=C1
| 0.77534 | 6.053398 | 5.753398 | 5.453398 | 5.853398 |
S1CCC(NC(=O)CCCC2=CC=CC=C2)C1=O
| 0.885184 | 6.751839 | 6.351839 | 6.151839 | 6.151839 |
ClCC1(N(S(=O)(=O)C2=CC=CC=C2)C1)C
| 0.600391 | 2.803912 | 2.603912 | 2.503912 | 2.203912 |
S=1(O)(O)=CC(NC(=O)CSC=2N(N=NN2)C3=C(C=C(C=C3)C)C)CC1
| 0.532579 | 4.625786 | 2.625786 | 3.225786 | 2.425786 |
S1CCN(C=2C1=NC=CC2)C(=O)NC=3C=C(C=CC3)C(=O)NC4=CC(F)=C(C=C4)C
| 0.627963 | 7.579635 | 4.779635 | 7.279635 | 6.979635 |
S1C(=C(C(=O)CCC(=O)N(CC2OC=3C(OC2)=CC=CC3)C)C=C1C)C
| 0.725844 | 6.358436 | 5.158436 | 5.758436 | 4.958436 |
OC=1N(C=C(C1)C(O)NC2=C(C=CC=C2)C(=O)NC)C(C)C
| 0.638068 | 4.980675 | 4.180675 | 4.280675 | 3.780675 |
S\1C=2N(C(C(=C(N2)C)C(OCC)=O)C3=CC=CC=C3)C(=O)/C1=C/C4=CC=C(OCC(=O)O)C=C4
| 0.522302 | 3.823021 | 1.523021 | 2.623021 | 3.723021 |
BrC=1C=C2C(=C(NC2=CC1)C(=O)NN)C3=CC=CC=C3
| 0.383569 | 2.635688 | 2.735688 | 2.035688 | 2.935688 |
N1C(C=C(C2=C1C=CC(=C2)C)C)(C)C
| 0.654 | 4.340001 | 4.040001 | 4.340001 | 4.140001 |
FC(F)(F)C1=CC(N2CCN(C3CCCN(C3)C(=O)C4=NOC(C5CC5)=C4)CC2)=CC=C1
| 0.707959 | 7.379588 | 4.279588 | 5.079588 | 5.479588 |
O=C1N(N=C(N2C1=CC3=C2C=CC(=C3)C)C)CC=4C=C(C=CC4)C
| 0.566255 | 5.662548 | 4.162548 | 5.162548 | 4.562548 |
O(C1=CC(C(=O)NCCCNC(=O)C2=CC=CN=C2)=CC(OC)=C1)C
| 0.711526 | 6.215261 | 4.815261 | 5.315261 | 5.715261 |
S1C(C=2N(C(O)=C(O)C2C(=O)C=3OC=4C(C3)=CC=CC4)C=5SC6=C(N5)C=CC(=C6)C)=CC=C1
| 0.285506 | 1.455061 | -1.144939 | 0.355061 | 1.955061 |
S1C=2CC(CCC2C(=C1NC(OC)=O)C(=O)N)C
| 0.861885 | 6.718853 | 6.218853 | 6.018853 | 4.818853 |
ClC1=C(NC(=O)CC2N(CCNC2=O)C(=O)NC3=CC=C(F)C=C3)C=C(Cl)C=C1
| 0.681509 | 6.215088 | 4.415088 | 5.915088 | 6.015088 |
S(CC1=CC(=CC=C1)C(F)(F)F)C=2N(C(=NN2)C=3OC=CC3)C
| 0.661539 | 6.315394 | 4.815394 | 5.815394 | 4.715394 |
N1=C2C(CCCC3=C2C=CC=C3)=C(N)C=4C1=CC=CC4
| 0.663861 | 6.138613 | 6.038613 | 5.038613 | 5.138613 |
O=C(NC1CCCCC1)C2=CC=3C(C=C2)=CC=CC3
| 0.863641 | 8.536408 | 7.836408 | 7.236408 | 7.436408 |
BrC=1C=C(SC1Br)/C=N/NC(=O)C=2C=CN=CC2
| 0.646352 | 4.163524 | 2.263524 | 3.263524 | 3.463524 |
S(C1=NC(=C(C=C1C#N)C(OCC)=O)C2=CC=CC=C2)C
| 0.638092 | 4.180917 | 3.480917 | 3.280917 | 2.880917 |
S1C=2N(C(=CC2C=C1)C(=O)NCCC3=CC(OCC)=C(OCC)C=C3)C
| 0.649955 | 5.199547 | 3.799547 | 4.699547 | 4.399547 |
S(=O)(=O)(N1CCCCC1)C=2C=CC(NC(O)C3=CN(C(O)=C3)C=4C(=CC=CC4)C)=CC2
| 0.506399 | 5.463992 | 3.063992 | 4.363992 | 3.863992 |
N12C(C=3NC=4C(C3CC1)=CC=CC4)C=5C(CCC2)=CC=CC5
| 0.660668 | 5.406684 | 6.306684 | 4.206684 | 4.706684 |
O(C(=O)[C@]12[C@@H](C(=O)N(C1=CCCCC2)CC=C)CC(=O)NCCCN3CCCC3=O)C
| 0.340992 | 2.009919 | 0.509919 | 1.309919 | 0.809919 |
OC=1N(C=C(C1)C(O)NC2=C(C=C(C=C2)C)C)CCC3=CC=CC=C3
| 0.592597 | 5.625969 | 4.725969 | 4.525969 | 4.625969 |
ClC1=C(C=2OC(=CC2)C(=O)O)C=CC(Cl)=C1
| 0.88545 | 6.754499 | 6.254499 | 5.954499 | 5.754499 |
S(=O)(=O)(N1CCN(CC1)C)C=2C=C(C=CC2)C(=O)NC=3SC=CC3C(=O)N
| 0.767414 | 6.97414 | 5.07414 | 6.27414 | 5.17414 |
S1C2=C(N=C1C3=CC=C(NC(=O)CSC=4N(N)C(=NN4)C5=NNC(=C5)C)C=C3)C=CC(=C2)C
| 0.249538 | 3.795381 | 0.395381 | 3.095381 | 1.595381 |
O=N(=O)CC(C=1C=2C(NC1)=CC=CC2)C3=CC=CC=C3
| 0.579303 | 4.593029 | 4.293029 | 3.993029 | 2.893029 |
O(C=1C2(N(=O)=O)CC(N(=O)=O)(CN(C2)C)CC1)CCO
| 0.541755 | 2.117549 | 1.917549 | 1.817549 | 0.717549 |
S(=O)(=O)(N1CCC(CC1)C(=O)NN2CCCCC2)C3=CC=C(C=C3)C
| 0.884915 | 7.949149 | 6.249149 | 7.949149 | 6.649149 |
C(C1=CC=C(C=C1)S(NCC(=O)NC=2C=CC(=CC2)C(=O)OC(C)(C)C)(=O)=O)(=[NH2+])N
| 0.274332 | 2.543316 | -0.356684 | 2.243316 | 0.943316 |
O(C=1C(NC2=NC3=C(N4C2=NN=C4)C=C(C=C3)C)=CC(OC)=CC1)C
| 0.616432 | 5.664324 | 3.364324 | 5.364324 | 4.664324 |
C=1(C=CC(=CC1)C=2C=CC=3C(=C(C=CN3)NC=4C=CC(=CC4)O)C2)C
| 0.477496 | 5.77496 | 3.27496 | 4.37496 | 4.17496 |
S(C(C=1ON=C(N1)C2=CC=CN=C2)C)C3=CC=C(C=C3)C
| 0.672196 | 5.521957 | 4.921957 | 5.421957 | 5.621957 |
S=C1N(CCC2=CC(=C(OC(C)C)C=C2)C)CCC(=O)N1
| 0.848484 | 7.084842 | 6.284842 | 5.884842 | 6.184842 |
O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1N2C(=O)NC(=O)C=C2)CCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(CC=4OC=CC4)C
| 0.28447 | 2.944697 | -1.055303 | 2.344697 | 1.644697 |
O1C2=C(NC(=O)C1)C=C(C=C2)C(=O)COC(=O)CNC(=O)C3=CC=C(OC)C=C3
| 0.530778 | 5.507784 | 2.907784 | 4.207784 | 4.007784 |
ClC1(Cl)C(C1)(C)C(=O)NC(=S)N(CC2=CC=CN=C2)CCC#N
| 0.636831 | 3.868309 | 3.468309 | 3.868309 | 2.868309 |
FC1=CC=C(CNC(=O)C[C@@H]2O[C@H]3[C@@H](N(C(=O)C=4C(OC3)=CC=C(NC(=O)C)C4)C)CC2)C=C1
| 0.702092 | 7.720918 | 4.820918 | 6.420918 | 6.620918 |
O(C1=C(SCCCCCC(O)=O)C=CC=C1)C(=O)C
| 0.3427 | 0.326995 | 0.326995 | 0.226995 | 0.826995 |
S1C(CNC(=O)C=2N=NN(CC(=O)NC=3C=CC(OC)=CC3)C2N)=CC=C1
| 0.565194 | 4.951942 | 2.451942 | 4.251942 | 3.651942 |
OC=1N(C(O)=C2C1CC=CC2)CN(C3=CC=C(OC)C=C3)C(=O)C=4OC=CC4
| 0.662048 | 5.520479 | 4.820479 | 4.120479 | 3.920479 |
S(=O)(=O)(NC=1C=CC(=CC1)C)C=2C=CC(C(=O)N3CCCN(CC3)C)=CC2
| 0.87544 | 8.854404 | 6.354404 | 8.154404 | 7.354404 |
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