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
⌀ |
|---|---|---|---|---|---|
ClC1=CC=2[C@]3(N4[C@H](C=5C3=C(O)N(C5O)CC6=CC=CC=C6)CCC4)C(=O)NC2C(=C1)C
| 0.561843 | 5.018434 | 2.018434 | 2.818434 | 3.518434 |
S(CC1=NC(=O)NC(C1C(OC)=O)C=2C(=CC=C(C2)C)C)CC3=CC=CC=C3
| 0.742139 | 6.321394 | 4.821394 | 6.021394 | 5.021394 |
S(=O)(=O)(NC1CCCCC1)C2=CC=C(C=C2)C
| 0.8997 | 7.097002 | 6.697002 | 6.997002 | 6.797002 |
S(C=1N=C(C(=NN1)C=2C=CC=CC2)C3=CC=CC=C3)CC(=O)N4C=5C(CC4)=CC=CC5
| 0.427186 | 4.671855 | 0.471855 | 5.171855 | 3.771855 |
O=C(N1C(=NN=C1)N)C=2C=CC(=CC2)C
| 0.743744 | 5.837435 | 5.137435 | 5.237435 | 5.637435 |
S(O)(O)(=CC=1N=C(OC1C)C2=C(F)C=CC=C2)=CC(=O)N3CC=4C(CC3)=CC=CC4
| 0.614205 | 5.642054 | 3.842054 | 5.242054 | 5.342054 |
O=C(N1CCCC=2C1=CC=CC2)CN3C=4C(C(=C3)C=O)=CC=CC4
| 0.694358 | 6.243584 | 6.743584 | 5.843584 | 6.243584 |
O(C1=CC=C(N2NC=3C(N2)=NNC3N)C=C1)CC
| 0.656752 | 4.367524 | 3.967524 | 3.867524 | 3.867524 |
ClC1=CC=C(N2C(N(O)C(=O)NC=3C=CC(Cl)=CC3)C(N(C2=O)CC(=O)NN)(C)C)C=C1
| 0.225438 | 1.354376 | -1.645624 | 0.254376 | 0.354376 |
S(=O)(=O)(N1CCOCC1)C=2C=CC(NC(=O)CSC3=NC(=CC(O)=N3)C)=CC2
| 0.52473 | 4.347302 | 2.547302 | 4.447302 | 3.647302 |
S1C(C2=N(=O)C=3C(N(OC)C2=O)=CC=CC3)=CC=C1
| 0.524355 | 2.943548 | 3.043548 | 3.443548 | 2.143548 |
O=C(C=1N(C(=C(C1/N=C/N(C)C)C#N)C)C2=CC=CC=C2)C3=CC=CC=C3
| 0.392576 | 2.425761 | 0.525761 | -0.074239 | 1.025761 |
ClC=1C=CC(C(=O)CSC=2N(C(=NN2)CCNC(=O)C=3SC=CC3)CC=C)=CC1
| 0.287674 | 1.476736 | -0.023264 | 1.376736 | 1.176736 |
S1C=2N3CCC(C2C(=C1NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(OCC)=O)CC3
| 0.515756 | 4.757559 | 1.457559 | 4.957559 | 3.557559 |
ClC1=CC=C(C=2N3C=4C=5C(N=C3SC2)=CC=CC5C=CC4)C=C1
| 0.538298 | 5.282984 | 5.682984 | 3.282984 | 4.282984 |
ClC=1C=CC(NC(O/N=C(/C2=NC=C(C=C2N3CCOCC3)C(F)(F)F)\C)=O)=CC1
| 0.426441 | 4.364408 | 2.564408 | 3.764408 | 2.264408 |
ClC=1C(OCC=2OC(N3CCCCCC3)=C(N2)C#N)=CC=CC1
| 0.841395 | 7.01395 | 6.71395 | 6.51395 | 6.91395 |
O1C(=C2C(=C1O)C(OC)=C(OC)C=C2)CC(=O)C=3C=CC(N(C)C)=CC3
| 0.680706 | 6.207058 | 4.607058 | 5.707058 | 4.307058 |
S1C(=NC=2C1=CC=CC2)C(=C3C=C(N(C(=C3)C)CC=4OC=CC4)C)C#N
| 0.580297 | 4.102974 | 2.102974 | 5.002974 | 3.702974 |
N12C(=NC=C1C=CN=C2N)C=3C=CC=CC3
| 0.667741 | 4.27741 | 4.17741 | 4.07741 | 3.97741 |
FC(F)(F)C1=CC(N2C=C3N(C(=O)NC(C3=C2O)C4=CC=CC=C4)C)=CC=C1
| 0.68263 | 6.926299 | 5.126299 | 7.026299 | 5.526299 |
O(C(C(=O)NCCN1C=2C(C=C1C)=CC=CC2)C)C3=CC=CC=C3
| 0.754235 | 7.042351 | 6.442351 | 6.342351 | 5.742351 |
ClC=1C=CC(CC(=NC(=O)C2=CC=CC=C2)C(OCC(=O)C=3C=CC(N(=O)=O)=CC3)=O)=CC1
| 0.159218 | 1.79218 | 0.09218 | 1.09218 | 0.29218 |
ClC=1C2=NON=C2C(N)=C(N3CCCC3)C1
| 0.770539 | 5.305392 | 4.705392 | 4.905392 | 4.705392 |
ClC1=C(OCCCC(=O)N2N=NC=3C2=CC=CC3)C=CC(Cl)=C1
| 0.646159 | 5.861586 | 5.161586 | 4.661586 | 5.361586 |
O1C=2C(C=3C(C1=O)=CC(OC)=CC3)=CC=C(OCC(=O)NC4CCCCC4)C2
| 0.537495 | 6.074948 | 3.174948 | 5.374948 | 4.774948 |
S(C=1N=C2N(C(=O)C1C=O)C=CC=C2)C3=CC=CC=C3
| 0.5472 | 4.072004 | 4.072004 | 3.372004 | 2.972004 |
O=C1C2=C(N(C=C1C(=O)N3CCN(CC3)CC=4C=C5OCOC5=CC4)CC)N=C(C=C2)C
| 0.627775 | 6.277753 | 4.077753 | 4.877753 | 5.277753 |
O=C(NC1C2C(CC(C2)C1)CC)C
| 0.692799 | 3.42799 | 3.02799 | 3.22799 | 2.82799 |
ClC=1C(OCC=2OC(NCC3=CC=CN=C3)=C(N2)C#N)=CC=CC1
| 0.734627 | 5.746269 | 5.246269 | 5.746269 | 5.646269 |
S1(=O)(=O)N=C(NCCOC(O)C2=CN(C=3C=C4C(=CC3)C=CC=C4)C(O)=C2)C5=C1C=CC=C5
| 0.29922 | 4.992202 | 0.392202 | 3.892202 | 1.092202 |
S1C2=C(CCCC2)C(=C1N)C(OCC)=O
| 0.786159 | 5.061592 | 4.861592 | 4.161592 | 4.561592 |
O=C(N)C1=C2N=C(NC2=CC=C1)C3=NC(NCCCN4CCN(CC4)C)=CC=C3
| 0.528837 | 5.088372 | 3.388372 | 4.788372 | 4.288372 |
O=C1C2C(N3N=C(C(=C3N=C2CCC1)C=4C=CC=CC4)C)C5=CC=CC=C5
| 0.656048 | 5.660484 | 5.560484 | 4.460484 | 5.060484 |
N1=C(N=C(OP(OCC)(OCC)=S)C=C1C)C(C)C
| 0.717616 | 3.776159 | 3.776159 | 4.076159 | 3.576159 |
O=C(C1=C(N2N=NN=C2N=C1C(OC)O)C3=CC=CC=C3)C=4C=CC(=CC4)C
| 0.421841 | 2.618414 | 0.618414 | 1.618414 | 2.018414 |
S(=O)(=O)(N1CCOCC1)C=2C=C(C=CC2)C=3N=C(SC3)C
| 0.86776 | 7.177601 | 6.677601 | 6.877601 | 6.077601 |
BrC1=C(C(OC2=NN(S(=O)(=O)C3=CC=CC=C3)C(N)=C2)=O)C=CC=C1
| 0.648758 | 6.187582 | 6.287582 | 4.887582 | 5.087582 |
S(C=1N=C(C2=CC=C(F)C=C2)C=C(N1)C(F)(F)F)CC(=O)NCC=3OC=CC3
| 0.372131 | 3.621311 | 2.021311 | 3.321311 | 2.821311 |
S(=O)(=O)(NNC1=NC=2C(N=C1C(F)(F)F)=CC=CC2)C3=CC=C(C=C3)C
| 0.676947 | 6.469475 | 7.069475 | 6.869475 | 5.569475 |
S(C1=NC(C(F)(F)F)=CC(=N1)C2=CC=CC=C2)CCC(OCC)=O
| 0.440889 | 2.908889 | 2.508889 | 2.608889 | 2.008889 |
S(C=1N(C(=NN1)CNC(=O)C2=C(OC)C=CC=C2)C3=CC=C(OC)C=C3)CC(OC)=O
| 0.398127 | 2.181271 | 0.181271 | 2.281271 | 1.881271 |
FC1=CC=C(C2=C3N(N=C2C)C(=C(CCC(=O)NCCOC)C(=N3)C)C)C=C1
| 0.635599 | 5.65599 | 3.95599 | 4.95599 | 4.05599 |
S(=O)(=O)(N1CCCCC1)C=2C=CC(NS(=O)(=O)C=3C=C(C(OC)=CC3)C)=CC2
| 0.769548 | 7.595478 | 6.095478 | 6.895478 | 5.895478 |
S(=O)(=O)(C=1SC(=CC1C=2OC(SN2)=O)C)C
| 0.831704 | 4.717045 | 4.917045 | 4.917045 | 3.717045 |
O1C2=C(N[C@@H](C(CC)C)C(=O)O)N=C(N=C2C=3C1=CC=CC3)CC
| 0.714711 | 5.447111 | 5.047111 | 5.247111 | 4.347111 |
ClC1=CC=C(C=2C(=O)N(NC=3C=CC(=CC3)C)C(=O)C2)C=C1
| 0.883405 | 8.234053 | 8.234053 | 7.834053 | 6.634053 |
N12C(=NC=3C1=CC=CC3)C4=C(N(C2C5=NC=CC=C5)CC6=CC=CC=C6)C=CC=C4
| 0.399549 | 2.695487 | 2.395487 | 1.495487 | 2.995487 |
O=C(N1CCCCC1)C23CC4CC(C2)CC(C3)C4
| 0.696474 | 4.864742 | 5.664742 | 4.964742 | 4.164742 |
ClC=1C(=O)N(N=CC1SCC2=CC=C(C(C)(C)C)C=C2)C(C)(C)C
| 0.698158 | 5.881585 | 3.481585 | 5.681585 | 4.281585 |
S1C=2CC(CCC2C(=C1NC(=O)C=3OC(CN4N=CC(N(=O)=O)=C4)=CC3)C#N)C
| 0.503131 | 4.731308 | 2.131308 | 4.631308 | 4.331308 |
OC=1N(C=C2C1C(=CC=C2)C(=O)NC3=C(OC)C=CC=C3)CCOC
| 0.722362 | 6.023617 | 5.123617 | 5.323617 | 5.623617 |
FC1=CC=C(CN2N=C(C(NC(=O)C3=NOC4=C3CCC=5C4=CC=CC5)=C2C)C)C=C1
| 0.523705 | 7.43705 | 2.83705 | 6.03705 | 4.73705 |
ClC=1C2=C(SC1C(=O)NCC3=CC=CN=C3)C=C(Cl)C=C2
| 0.762718 | 6.12718 | 6.32718 | 5.02718 | 5.12718 |
ClC1=CC=C(N2N=CC=3C2=NC=NC3NCC=4OC=CC4)C=C1
| 0.619648 | 6.896475 | 4.596475 | 4.996475 | 4.196475 |
ClC=1C2=C(SC1)N=CN=C2NC3=CC(O)=CC=C3
| 0.748058 | 5.880584 | 5.580584 | 5.280584 | 4.780584 |
FC=1C(C=2N=C3OC=CN3C2C4=NN5C(=NN=C5CC(O)(C)C)C=C4)=CC=C(F)C1
| 0.488715 | 4.787152 | 1.487152 | 3.387152 | 3.487152 |
C=1(C(=CC(=CC1OC)C(NCC=2C=CC(OCCN(C)C)=CC2)=O)OC)OC
| 0.674743 | 4.84743 | 2.04743 | 5.04743 | 4.24743 |
ClC1=CC=C(C2=C(C=3N(N=C(N3)C(C)(C)C)C=C2)C#N)C=C1
| 0.675937 | 5.159367 | 6.259367 | 5.259367 | 3.559367 |
O1C2C(N(C1)C3=CC=C(OC)C=C3)C=4C5=C2C=CC=C5C=CC4
| 0.698424 | 7.984237 | 6.884237 | 6.484237 | 4.884237 |
O1C2=C(N=CN(C2=O)CC(=O)NCC=3OC=CC3)C=4C1=CC=CC4
| 0.620573 | 5.905729 | 4.605729 | 4.805729 | 5.305729 |
C1=CC=C(N=C1)C2=CC=CC(=N2)C3=CC=CC=N3
| 0.681849 | 5.218493 | 5.318493 | 5.318493 | 4.518493 |
S1(=O)(=O)N(CC(=O)C=2C(=CC=C(C2)C)C)C(=O)C3=C1C=CC=C3
| 0.810377 | 7.303772 | 7.203772 | 7.503772 | 6.303772 |
S1C(=NN=C1NC(=O)C=2C=CC(S(=O)(=O)C3=CC=CC=C3)=CC2)C4CC4
| 0.726007 | 8.060073 | 4.160073 | 6.860073 | 6.260073 |
O1C(=O)C(C(=O)N(C2CCCCC2)CC=3C=C(OC)C(OC)=CC3)=CC=4C1=CC=CC4
| 0.535681 | 4.05681 | 2.15681 | 4.15681 | 3.65681 |
ClC1=CC=C(OCCN2C=3C(N=C2)=CC=CC3)C=C1
| 0.722859 | 5.628587 | 5.328587 | 5.028587 | 5.328587 |
ClC1=C(N)C(C(OCC(=O)NC2CC2)=O)=CC(Cl)=C1
| 0.658323 | 4.88323 | 3.98323 | 3.78323 | 3.88323 |
O(C1=NC=NC=2C=3C(NC21)=CC=C(OC)C3)CCCC
| 0.723225 | 5.432254 | 5.132254 | 4.632254 | 4.232254 |
S(C=1N(C=2C(N1)=CC=CC2)CC)CC(=O)NC3=CC=4OCOC4C=C3
| 0.709605 | 6.596053 | 5.396053 | 5.996053 | 5.196053 |
N12N=C(N=C1N=C(C=C2NC3=C(C=C(C=C3)C)C)C)C
| 0.774829 | 6.748287 | 6.648287 | 6.148287 | 5.648287 |
C1(C(C(C=2C=CC=CC2)C1C(OC3=CC=CC(=C3)C)=O)C(O)=O)C=4C=CC=CC4
| 0.50539 | 4.953903 | 4.353903 | 1.753903 | 2.853903 |
O(C1CCC(C(C)(C)C)CC1)CC(O)CN2CCN(CC2)C3=CC=CC=C3
| 0.821742 | 7.317417 | 6.017417 | 7.217417 | 5.417417 |
C=1C(=CC2=C(C1)C(C(=CO2)C=3C=CC(=CC3)OC)=O)O
| 0.775103 | 7.65103 | 6.65103 | 6.05103 | 5.85103 |
S1C2=NC(N(CC=3OC=CC3)C(=O)C2C(=O)C4=C1C=CC=C4)=CCC
| 0.786683 | 6.166829 | 7.566829 | 5.666829 | 5.866829 |
OC=1N(C=2N=C(N)C=3C(C2C1)=C(C(=NC3N)N4C(CCCC4)CO)C#N)C(C)(C)C
| 0.503764 | 3.937642 | 1.737642 | 1.037642 | 2.537642 |
FC=1C(NCCO)=NC(F)=C(F)C1OC2=C(C=CC=C2)C(OCC)=O
| 0.58656 | 4.7656 | 3.6656 | 3.5656 | 3.6656 |
ClC=1C=C(C(C=2N3N=CN=C3N=C(C2)C)C#N)C=CC1
| 0.725115 | 5.551149 | 5.251149 | 5.151149 | 4.551149 |
S(C=1N(N=NN1)C2C3CC(C2)CC3)CC(=O)NC4=C5C(=NC=C4)C=CC=C5
| 0.683635 | 7.036347 | 6.636347 | 6.136347 | 4.636347 |
O=C(O)[C@@H](N)CCCN/C(/N)=N/C
| 0.243443 | -1.565575 | -1.765575 | -1.965575 | -2.165575 |
O1C(=NC(=C1OC(=O)C=2C=COC2)/C=N/C3=CC=CC=C3)C=4OC=CC4
| 0.389505 | 2.995048 | 2.495048 | 2.695048 | 2.495048 |
O1CCN(C2=CC=C(NC=3N=NC(C=4C(=CC=CC4)C)=CC3)C=C2)CC1
| 0.77277 | 7.527696 | 5.327696 | 7.827696 | 6.627696 |
O(C(=O)NC=1C=CC(N(C)C)=CC1)C2=CC=CC=C2
| 0.915088 | 7.250885 | 6.650885 | 7.150885 | 7.250885 |
O(C1=NC(CCCC)=CC2=C1C=CC=C2)CCN(C)C
| 0.770878 | 5.708783 | 5.208783 | 5.508783 | 4.308783 |
O(C1=CC=C(OC2=CC=CC=C2)C=C1)CC(=O)NCCOC
| 0.761539 | 5.515388 | 4.915388 | 5.315388 | 5.215388 |
O(C(=O)C=1NC=2C(C1[N+]#N)=CC=CC2)CC
| 0.61937 | 3.793695 | 2.993695 | 3.093695 | 3.093695 |
O1C(CN2C(=C(C=3C2=NC=NC3NCCCN4C=CN=C4)C5=CC=CC=C5)C6=CC=CC=C6)=CC=C1
| 0.256181 | 2.061805 | -1.038195 | -0.038195 | 1.061805 |
S(C=1N=C(NN1)C=2C=CC=CC2)CC(=O)N=C3C(=O)N(N(C3C)C)C4=CC=CC=C4
| 0.63808 | 6.0808 | 3.9808 | 5.1808 | 5.5808 |
O1C2=C(C(=CC1=O)C)C=CC(NC(OCCCC)=O)=C2
| 0.685074 | 5.350743 | 4.550743 | 4.550743 | 4.650743 |
S1C(CC(=O)NC=2C=CC(=CC2)C)C(=O)N(C1=O)C3=CC=CC=C3
| 0.923482 | 8.334815 | 7.034815 | 7.734815 | 8.034815 |
S\1/C(/N(C(=O)/C1=C/C2=CC(OC)=C(OC)C(OC)=C2)CC=C)=C(\C=3N(C=4C(N3)=CC=CC4)C)/C#N
| 0.371539 | 2.515394 | -1.584606 | 1.615394 | 1.415394 |
BrC=1OC(C(OCC(=O)NC=2SC=3C(N2)=CC=C(C3)C)=O)=CC1
| 0.680799 | 6.607988 | 5.607988 | 5.707988 | 4.707988 |
S1C(=C(C=2C1=NC=NC2O)C)C(OC(C)C)=O
| 0.829938 | 5.599381 | 5.399381 | 5.299381 | 4.799381 |
OC1=C2C(=NC(=C1)C3=CC=CC=C3)N=C(N=C2C)C4=CC=CC=C4
| 0.596664 | 6.36664 | 3.66664 | 5.86664 | 4.66664 |
S(C=1OC(=NN1)C=2C=CN=CC2)CC(=O)NC=3C=CC(=CC3)C
| 0.725361 | 6.453606 | 5.453606 | 6.153606 | 6.153606 |
BrC1=CN2N=C(C(=O)N3CCN(CC3)C(=O)C4=CC(F)=CC=C4)C=C2N=C1
| 0.623088 | 6.03088 | 3.43088 | 5.63088 | 5.53088 |
S1C=2N(N=C1C3=CC(NCC=4SC(=CC4)C)=C(C=C3)C)C(=NN2)C
| 0.587423 | 5.374229 | 4.574229 | 5.074229 | 5.174229 |
O1C(=C(C(=C1C)C(O)=O)CN(CC)CC)CC(C)C
| 0.823 | 4.929999 | 5.029999 | 4.829999 | 4.329999 |
S(=O)(=O)(N1CCN(C2=NC=3C(C=C2C#N)=CC(=CC3)C)CC1)C=4C=C5OCCOC5=CC4
| 0.605338 | 6.35338 | 2.65338 | 4.45338 | 4.25338 |
O=C(NC1=C(C=2C=CC=CC2)C=CC=C1)C(NC3CCCC3)C
| 0.868347 | 7.683473 | 7.483473 | 7.583473 | 6.183473 |
BrC1=CC(C(=O)N2CC(CCC2)(C)C)=COC1=O
| 0.800599 | 5.105993 | 5.805993 | 5.805993 | 4.805993 |
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