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=C1C(C(=O)CCC1)C(=O)CC2=CC(OCC)=C(OCC)C=C2
| 0.722604 | 5.426043 | 4.826043 | 5.226043 | 4.926043 |
O=C(NC1CCCC1)C(N(C2=CC=C(C=C2)C)C(=O)CNC(=O)C)(CC)C
| 0.771252 | 6.112518 | 5.312518 | 5.312518 | 4.712518 |
O1C(CN(C(C=2N(N=NN2)C(C)(C)C)C3=CC=CN=C3)CC4=CC=CC=C4)=CC=C1
| 0.461085 | 3.110851 | 2.010851 | 2.510851 | 1.910851 |
FC(F)(F)C1(NC(=O)C2=CC=CN=C2)C3C(N(C1=O)CCCC)=CC(CC3=O)(C)C
| 0.78863 | 6.186302 | 5.886302 | 6.386302 | 5.386302 |
BrC1=C2C=3CCCNC(=O)C3OC2=CC(Br)=C1O
| 0.742862 | 6.028618 | 5.028618 | 5.028618 | 4.628618 |
S1C(C(=O)NCCN2C=3C(C=C2C)=CC=CC3)=CC=C1
| 0.782098 | 6.220977 | 5.820977 | 5.720977 | 5.620977 |
S1C=2CCC3=C(C2N=C1NC(=O)C=4C=CC(=CC4)C)C=CC(OC)=C3
| 0.757687 | 8.376866 | 5.376866 | 6.276866 | 5.576866 |
C=1(C=C2C(=CC1)[C@@H]3C(C=C2)[C@H]4[C@](CC3)(C(CC4)=O)C)O
| 0.774541 | 6.34541 | 8.14541 | 5.54541 | 5.44541 |
FC1=CC=C(C=2N=C3OC=CN3C2C=4N=C(N=CC4)NC5CCN(CC5)C(=O)C)C=C1
| 0.542608 | 6.626075 | 2.026075 | 4.726075 | 4.826075 |
N12C(NC3=C(C1=NC=4C2=CC=CC4)C=CC=C3)(CCC)C
| 0.741464 | 6.214641 | 6.214641 | 6.414641 | 5.014641 |
S1(=O)(=O)N=C(SCC(OC)=O)C2=C1C=CC=C2
| 0.751462 | 5.114617 | 4.214617 | 4.714617 | 4.214617 |
OC=1N(/N=C/C=2OC(C=3C(N(=O)=O)=CC(=CC3)C)=CC2)C(O)=C4C1C5C6C(C4C=C5)C6
| 0.277669 | 3.476693 | 1.076693 | 2.676693 | 2.376693 |
O(C1=C(O)C=C(C2=NC(C=3C(=CC=C(N(=O)=O)C3)C)=C(N2)C4=CC=CC=C4)C=C1)C
| 0.347067 | 3.570671 | 0.570671 | 2.370671 | 2.870671 |
SC=1N(/N=C/C2=CC3=C(N(C=4C3=CC=CC4)CC)C=C2)C=NN1
| 0.463026 | 3.430262 | 0.730262 | 3.130262 | 3.430262 |
S1/C(=C/C=2OC(N3CCOCC3)=CC2)/C(=O)N(CC4=CC=C(F)C=C4)C1=O
| 0.747467 | 6.874674 | 3.774674 | 6.374674 | 6.074674 |
S1C=C(N=C1C)C=2C(=NOC2C=3C(O)=CC(O)=CC3)C(F)(F)F
| 0.729418 | 5.494185 | 5.994185 | 5.194185 | 4.494185 |
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN(CCO)CCO
| 0.753107 | 4.53107 | 3.73107 | 4.03107 | 4.13107 |
S=1(O)(O)=CC(N(CC2=CC=C(N(CC)CC)C=C2)C(=O)C=3OC=CC3)CC1
| 0.701449 | 4.414489 | 3.714489 | 3.514489 | 3.914489 |
FC=1C(C=2N=C3N(C2C4=NC(=NC=C4)NCCC(O)(C)C)C=CN=C3C)=CC=C(F)C1
| 0.486247 | 5.562473 | 2.262473 | 3.962473 | 3.862473 |
S(C=1N(C2=C(N(C(=O)NC2=O)C)N1)CCC3=CC=CC=C3)CCC(C)C
| 0.647456 | 4.974564 | 4.474564 | 4.474564 | 3.274564 |
ClC=1C(C(NC=O)C(=O)NC=2C(=CC=CC2C)C)=CC=CC1
| 0.830761 | 7.30761 | 7.10761 | 6.30761 | 5.60761 |
S(=O)(=O)(N1CCN(CC1)C(=O)CSC=2N(CC)C(=NN2)C=3SC=CC3)C4=CC=CC=C4
| 0.486327 | 4.063267 | 1.063267 | 3.263267 | 2.663267 |
S(=O)(=O)(N(C1CCCCC1)CC(=O)NCC2=CC=NC=C2)C3=CC=C(C=C3)C
| 0.773393 | 5.833927 | 5.933927 | 6.233927 | 5.833927 |
O(C(COC(=O)C)COC(=O)C)C(=O)C
| 0.478698 | 0.986982 | 0.386982 | 0.286982 | 0.486982 |
C=1C(=CC=C(C1)N(CCCl)CCCl)C[C@H](N)C(=O)O
| 0.720239 | 4.002392 | 3.902392 | 3.602392 | 3.402392 |
S(C=1N(C(=NN1)C=2SC=CC2)CC3=CC=CC=C3)CC(=O)C=4NC(=C(C4C)C(OCC)=O)C
| 0.202382 | 1.323824 | -1.476176 | 0.423824 | -0.276176 |
S1C(C(N(CC)C1=S)=N)C(=O)NC
| 0.658718 | 2.287178 | 1.987178 | 2.187178 | 2.087178 |
S1C2=C(N(C(=C2)C(=O)NC=3C=C4OCCOC4=CC3)CC5=CC=CC=C5)C=C1
| 0.545852 | 4.758524 | 3.058524 | 4.158524 | 4.458524 |
BrC=1C=CC(C(=O)CN2C=3C(C(=O)N(C2=O)CC=4OC=CC4)=CC(OC)=C(OC)C3)=CC1
| 0.361941 | 2.819414 | -0.480586 | 1.319414 | 1.419414 |
O=C(NC1CC2N(C(C1)CCC2)CC(=O)NC=3C=CC=CC3)C4=CC(OC)=CC=C4
| 0.769532 | 7.495317 | 4.295317 | 7.095317 | 5.995317 |
ClC1=CC=C(CC(NC(=O)C2=CC=C(C=3C=CN=CC3)C=C2)CO)C=C1
| 0.698263 | 6.882632 | 3.782632 | 5.882632 | 5.182632 |
CCN(CC)CCNC(=O)C=1C(C)=C(NC1C)/C=C\2/C=3C=C(Cl)C=CC3NC2=O
| 0.602034 | 5.720339 | 2.020339 | 5.520339 | 4.420339 |
O1C2=C([C@H]3[C@](O)(CC=4C3=CC(O)=C(O)C4)C1)C=CC(O)=C2O
| 0.469461 | 2.594613 | 2.494613 | 3.394613 | 1.994613 |
S(=O)(=O)(N(CC)CC)C=1C=C(C=CC1)C(OCC(=O)C=2C(=C(NC2C)C)C(OCC)=O)=O
| 0.423559 | 2.935592 | 0.535592 | 3.035592 | 2.335592 |
O1C2(OCC1)CCN(CC2)C(C(=O)NC3CCCCC3)C4=CC=C(OC)C=C4
| 0.840226 | 7.002264 | 4.102264 | 6.702264 | 6.402264 |
O=C(NC=1C=C2C(C3=CC=CC=C3)=CNC2=NC1)C=4C=CC(OC)=CC4
| 0.57355 | 6.2355 | 3.5355 | 4.6355 | 5.0355 |
O1N=C(N2N=NC(=C2C3=CC=CC=C3)C(OCC)=O)C(OC)=N1
| 0.652194 | 3.921938 | 3.421938 | 4.021938 | 2.921938 |
S1C2=C(N(C(C(=O)N3CCN(C=4SC=5C(N4)=CC=CC5)CC3)=C2)CC6=CC=CC=C6)C=C1
| 0.365859 | 4.358593 | 0.358593 | 2.558593 | 1.858593 |
S(=O)(=O)(N(C=1C=C(NC(=O)C2=C(OC)C=CC=C2)C=CC1)C)C
| 0.910494 | 8.004943 | 7.304943 | 6.604943 | 7.704943 |
S(C=1N(C2=C(N(C(=O)NC2=O)C)N1)CCC(C)C)CC(OC)=O
| 0.61483 | 3.848304 | 3.648304 | 3.248304 | 2.448304 |
S1C2=C(C(=C1NC(=O)C)C(OCC)=O)C=CC=C2OC
| 0.879952 | 6.399523 | 6.099523 | 5.899523 | 5.499523 |
O(C=1C(C2=NC(=NC(=N2)NC(=O)C)C3=CC=CC=C3)=CC=CC1)C(=O)C
| 0.575049 | 5.350486 | 2.950486 | 5.350486 | 3.950486 |
S(CCNC(=NC)CN(=O)=O)CC=1N=C(SC1)CN(C)C
| 0.241598 | -1.084024 | -1.184024 | -1.384024 | -1.284024 |
S(C=1N(C(=NN1)CC(=O)NC=2C=CC(=CC2)C)CC)CC(=O)NC=3SC=C(N3)C
| 0.531917 | 4.519169 | 2.419169 | 4.119169 | 4.019169 |
S(CC=1C=2C(OC1C(OCC)=O)=CC=CC2)C=3N(N=NN3)C4=CC=C(C=C4)C
| 0.358136 | 1.98136 | 2.58136 | 2.48136 | 1.58136 |
S=1(O)(O)=CC(N(CC)C(=O)CSC=2N(C(=NN2)C(N(C)C)CC)CCCC)CC1
| 0.398971 | 0.789708 | -0.010292 | 0.789708 | -0.110292 |
FC1=CC=C(C=2N=C3OC=CN3C2C=4N=C(N=CC4)NCC(CN(C)C)(C)C)C=C1
| 0.494414 | 4.944144 | 1.444144 | 3.644144 | 3.344144 |
ClC=1C(NC(=O)COC(=O)C(N2C(=O)C=3C(C2=O)=CC=CC3)CC(C)C)=NC=C(Cl)C1
| 0.496217 | 5.262166 | 3.262166 | 3.862166 | 3.662166 |
O(C=1C(C2N3N=NN=C3NC(C2)C4=CC=C(OC)C=C4)=CC=CC1OC)C
| 0.742232 | 6.222318 | 4.622318 | 5.322318 | 5.022318 |
BrC1=CC=C(S(=O)(=O)C=2C3=NC=4C(N=C3N(C2N)C)=CC=CC4)C=C1
| 0.54061 | 5.1061 | 2.6061 | 3.2061 | 2.7061 |
FC=1C(N2CCN(C3=NC=4C(N=C3C(C(=O)NC5CCCCC5)C#N)=CC=CC4)CC2)=CC=CC1
| 0.600527 | 6.00527 | 2.60527 | 4.90527 | 4.40527 |
BrC1=CC=C(N2C(=O)C3SCC=C3N=C2SCC=4OC(=CC4)C(OC)=O)C=C1
| 0.603344 | 4.133442 | 3.733442 | 3.733442 | 3.833442 |
OC=1N(C(O)=CC1N(CCO)CC)C=2C(=CC=CC2)C
| 0.781185 | 5.411854 | 5.211854 | 5.111854 | 4.111854 |
O1C23C(C(C1C=C2)C(=O)NCC=4OC=CC4)C(=O)N(C3)CC5=CC=C(C=C5)C
| 0.809905 | 7.799046 | 4.899046 | 6.499046 | 7.099046 |
ClC=1C(N2CCCC2)=C(NC(=S)NC(=O)C=3OC(C4=CC(N(=O)=O)=CC=C4)=CC3)C=CC1
| 0.298662 | 4.786617 | -0.313383 | 3.386617 | 1.686617 |
O(C=1C=CC(NC(=O)C)=CC1)CC(O)CN2C=3C(N=C2)=CC=CC3
| 0.729664 | 5.996643 | 4.896643 | 5.996643 | 5.996643 |
O1C(CC(CC=2C=3C(C=CC2)=CC=CC3)C(OCCN(CC)CC)=O)CCC1
| 0.568241 | 4.182411 | 3.582411 | 4.082411 | 3.682411 |
O=C\1N(C=2C(/C1=C(/C3=NC4=C(N3)C=CC=C4)\C#N)=CC=CC2)C
| 0.554426 | 5.044261 | 4.844261 | 4.244261 | 3.344261 |
ClC1=C(NC(=O)NCC=2OC=CC2)C=CC=C1
| 0.878572 | 6.785724 | 6.285724 | 6.485724 | 6.185724 |
ClC=1C=CC(NC(=O)C=2C=CN=CC2)=CC1
| 0.865031 | 6.450314 | 5.950314 | 5.950314 | 5.350314 |
BrC=1OC(C(=O)NC2=CC(Cl)=C(N3CCCC3)C=C2)=CC1
| 0.863172 | 7.131716 | 5.931716 | 7.031716 | 5.831716 |
S1C(C=2N(C3=C(C(=O)N2)C=CC=C3)C1=S)C(=O)NCC4=CC=CC=C4
| 0.721238 | 6.112383 | 5.812383 | 6.312383 | 5.212383 |
FC(F)(F)C1=CC=2OC=3C(C(=O)C2C=C1)C(=O)CCC3
| 0.686492 | 6.06492 | 6.46492 | 6.36492 | 5.26492 |
S(=O)(=O)(N1CCCCCC1)C=2C=CC(=CC2)C(=O)NCCCN3C=CN=C3
| 0.735233 | 6.452329 | 3.952329 | 6.452329 | 5.752329 |
ClC=1C=CC(C(=O)CSC2=NC=3N(N=CC3C(O)=N2)C4=CC=CC=C4)=CC1
| 0.309854 | 2.898535 | 1.298535 | 2.198535 | 1.598535 |
S(=O)(=O)(N1CCOCC1)C=2C=C(C=3N(C4CCCCCC4)C(SCC(=O)NCC5=CC=CC=C5)=NN3)C=CC2
| 0.303022 | 3.530219 | 0.630219 | 3.630219 | 1.930219 |
O=C1NC2=C(C1=CC=3OC=CC3)C=C(C4=CC(OCC(N)CC=5C=6C(NC5)=CC=CC6)=CN=C4)C=C2
| 0.277769 | 4.377689 | -0.722311 | 3.677689 | 3.677689 |
FC(F)(F)C=1C(N2C=3C(C(C(C2=N)C(OC)=O)C=4C=C5OCOC5=CC4)C(=O)CCC3)=CC=CC1
| 0.634876 | 6.348764 | 3.448764 | 2.848764 | 4.348764 |
BrC1=CC(C(=O)NC2=C(N3CCN(CC3)C(=O)C=4C=CC=CC4)C=CC=C2)=C(Cl)C=C1
| 0.529812 | 4.39812 | 1.49812 | 4.69812 | 3.39812 |
S1C(C=2C=C3C(NN=C3C)=CC2)=C(C=C1C(=O)NC(C4=CC(OC)=CC=C4)C)C
| 0.466591 | 5.465905 | 1.365905 | 4.565905 | 3.765905 |
S(C1=NC(=NC2=C1OC3=C2C=CC=C3)C)CC(=O)NC4=CC=5OCCOC5C=C4
| 0.400953 | 4.50953 | 1.10953 | 4.70953 | 4.20953 |
FC=1C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(C(=O)O)(C)C)C=CN=C3C)=CC=C(F)C1
| 0.469362 | 4.093622 | 2.093622 | 3.493622 | 3.593622 |
O(C(=O)C=1C2=NC=3C(N=C2N(C1NC(=O)C=4OC=CC4)CCCC)=CC=CC3)CC
| 0.456599 | 2.965992 | 1.465992 | 3.265992 | 2.365992 |
N=1C=C(C(NCC2CCC(CN)CC2)=NC1NCC3=CC=CC=C3SC)N(=O)=O
| 0.319867 | 2.498673 | -0.401327 | 2.798673 | 2.198673 |
ClC1=C(NC(=O)COC(=O)C23CC4(NC(=O)C)CC(C2)CC(C3)C4)N=CC(Cl)=C1C
| 0.662413 | 7.224129 | 5.224129 | 6.424129 | 6.524129 |
O=C1C2=C(N=C(N=C2)NC(=O)C3=C(OC)C=CC=C3)CC(C=4C(OC)=CC(OC)=CC4)C1
| 0.633112 | 6.831117 | 3.831117 | 5.831117 | 5.131117 |
ClC=1C=CC(C2=NN(C=C2C3NC(=S)N=C(C3C(=O)N(CC)CC)C)C4=CC=CC=C4)=CC1
| 0.501356 | 3.513556 | 0.513556 | 3.013556 | 2.513556 |
FC(F)(F)C1=CC(N2CCN(CC2)C(=O)C3=NN4C(=C3)C=CC=C4)=CC=C1
| 0.691086 | 7.810861 | 4.510861 | 6.010861 | 5.710861 |
S1C(C2=NN(N=N2)CC(=O)N(C3=CC=4C(N=C3)=CC=CC4)C(C(=O)NC(C)(C)C)CC)=CC=C1
| 0.435291 | 4.352907 | 0.452907 | 1.952907 | 1.752907 |
O(C=1N=C(N=C(N1)NCC)NC(C)C)C2=NN(C(=O)C=C2)CCC
| 0.753902 | 5.039021 | 4.939021 | 5.039021 | 4.839021 |
CCOC(=O)C1=C(C)NC2=C1C=C(O)C=3C=CC=CC23
| 0.699668 | 5.996684 | 5.896684 | 5.296684 | 4.596684 |
BrC=1C=C(C(=O)NC=2C=C3C(=CC(N4CCN(CC4)CC)=NC3=CC2)C)C=NC1
| 0.643642 | 6.436424 | 3.536424 | 5.036424 | 4.636424 |
O1C(=N/C(=C\NC2=CC=C(NC(=O)C)C=C2)/C1=O)C=3C=CC(=CC3)C
| 0.664054 | 7.040538 | 4.240538 | 6.340538 | 5.940538 |
FC1=CC=C(CNC2=NC(N)=C(NC(OCC)=O)C=C2)C=C1
| 0.789883 | 7.498834 | 5.898834 | 6.198834 | 5.698834 |
O1C(CN(C(C=2C(=CC=CC2)C)C(=O)NCC3=CC=CC=C3)C(=O)C4=NC=CC=C4)=CC=C1
| 0.432442 | 3.924417 | 0.224417 | 1.624417 | 1.824417 |
S1C=2N=C(SCC(=O)NC3=NOC(=C3)C)N(C(=O)C2C(=C1C)C)C4CCCC4
| 0.492864 | 3.828639 | 3.428639 | 3.128639 | 3.528639 |
O1CCN([N+]2=NOC(NC(OCC)=O)=C2)CC1
| 0.720682 | 3.906823 | 3.706823 | 3.606823 | 3.106823 |
S(C1=NC2=C(N1)C=CC=C2)CCOC3=CC=CC=C3
| 0.566753 | 3.867527 | 3.967527 | 3.367527 | 3.667527 |
ClC=1C=C(N2CCN(CC2)CC(=O)C3=CC=4CCN(C4C=C3)C(=O)C)C=CC1
| 0.742675 | 7.926748 | 4.426748 | 7.026748 | 7.526748 |
C(C(C=1C=CC=CC1)=O)(O)C=2C=CC=CC2
| 0.793888 | 6.538879 | 5.638879 | 5.838879 | 5.338879 |
C12=C(NC=C1)C=CC=C2OCC(CNC(C)C)O
| 0.731592 | 4.415916 | 4.815916 | 4.215916 | 3.815916 |
S1CC(=NN=C1NCC)C=2C=CC(=CC2)C
| 0.851338 | 6.613379 | 6.113379 | 6.013379 | 4.813379 |
O=C1NC(=O)N(C=2N=C(N(C21)CCCC)NCCC)C
| 0.827281 | 5.672814 | 5.672814 | 5.472814 | 4.672814 |
O1C(C2=NN(C(=N2)N)C(=O)C3=CC=CN=C3)=CC=C1
| 0.73815 | 5.581495 | 5.581495 | 4.981495 | 4.381495 |
C=1C=C(C(OCCCC)=O)C(C(=O)OCCCC)=CC1
| 0.538282 | 2.482824 | 2.282824 | 2.082824 | 2.182824 |
OC1=C(C=C(C=C1C(C)C)CN2CCN(CC2)CCC#N)C(C)C
| 0.864959 | 6.44959 | 5.94959 | 6.04959 | 6.34959 |
FC(F)(F)C=1C=C(NC=2OC=3C(N2)=CC=CC3)C(OCCOC)=CC1
| 0.656439 | 5.464387 | 5.164387 | 4.964387 | 4.864387 |
O=C1C(=NC=2C=CN=CC2)C(NCCC3=CC=C(OC4=CC=CC=C4)C=C3)C1=O
| 0.631392 | 6.313923 | 3.613923 | 5.913923 | 5.913923 |
N1=C(NC2=C1C=CC=C2)C=3C(=NNC3C4=CC=CC=C4)C5=CC=CC=C5
| 0.470341 | 4.403405 | 3.203405 | 4.303405 | 3.603405 |
BrC1=CC(=C(NC(=O)C2OCCC2)C=C1)CC
| 0.930765 | 6.807647 | 6.807647 | 6.407647 | 6.107647 |
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