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(C(=O)N2CCC(CC2)C(=O)NC3=C(OC)C=C(OC)C=C3)=CC=C1
| 0.872284 | 6.922837 | 5.422837 | 6.722837 | 6.922837 |
O1N=C(C=C1C2=CC=C(OCC)C=C2)CCCC(=O)NC3=C(OC)C=CC(OC)=C3
| 0.520768 | 4.407676 | 3.707676 | 4.007676 | 4.007676 |
O1C(C(=O)N2CCN(C3=NN=C(C4=C3C=CC=C4)C5=CC=C(C=C5)C)CC2)=CC=C1
| 0.518536 | 4.58536 | 3.18536 | 5.88536 | 4.78536 |
O1C=2C(OCC1CC(=O)NC3=C(OC)C=CC=C3)=CC=CC2
| 0.942881 | 8.028811 | 8.228811 | 7.828811 | 7.928811 |
S1C2=C(CCCC2)C(=C1NC(=O)CC=3SC=CC3)C(OC)=O
| 0.867725 | 6.47725 | 6.17725 | 6.57725 | 5.87725 |
O=C1C2=C(N(C1=O)CCCOC3=CC=C(C=C3)C)C(=CC=C2)C
| 0.628676 | 5.586759 | 4.986759 | 4.886759 | 4.986759 |
BrC1=CN(N=C1)CC=2OC(C(=O)NC=3SC4=C(C3C#N)CCCCCC4)=CC2
| 0.586361 | 5.663612 | 2.363612 | 5.563612 | 4.563612 |
O(C=1C=C2CN(CCC2=CC1OC)CC(=O)NC3=CC(=CC=C3)C)C
| 0.908992 | 8.489918 | 5.989918 | 7.589918 | 7.589918 |
NC(=O)C=1C=CC(=CC1)C=2NC(=C(N2)C3=CC=C4OCOC4=C3)C5=CC=CC=N5
| 0.55917 | 5.791699 | 4.491699 | 5.791699 | 5.391699 |
S(=O)(=O)(N1C(CCCC1)C(=O)N2C(CC=3C2=CC=CC3)C)C4=CC=CC=C4
| 0.816497 | 7.864969 | 7.464969 | 6.364969 | 5.464969 |
FC1=CC=C(C=2N=C(ON2)C=3C(C(=O)NC4=CC(OC)=CC=C4)=CC=CC3)C=C1
| 0.530328 | 6.803276 | 4.503276 | 5.303276 | 5.303276 |
S1C=2CCCCCCC2C=C1C(=O)NN
| 0.435371 | 1.853708 | 1.653708 | 1.653708 | 2.253708 |
O(C=1C=C2C=3N=CN=C(NCCCN4C(=O)CCC4)C3NC2=CC1)C
| 0.674459 | 6.044592 | 4.844592 | 4.844592 | 5.044592 |
N1(C=2C(C=3C1=CC=CC3)=CN=C(/N=C/N(C)C)C2C#N)CC
| 0.549285 | 4.092845 | 3.392845 | 2.992845 | 2.592845 |
N(C=1C=CC(N)=CC1)(C=2C=CC(N)=CC2)C3=CC=CC=C3
| 0.699781 | 4.797806 | 4.897806 | 4.397806 | 4.397806 |
N1(C(C=2N(N=NN2)C3CCCC3)C=4C=C(C=CC4)C#N)CCCCCC1
| 0.841973 | 7.119726 | 7.819726 | 7.219726 | 5.819726 |
O(C1=CC=C(CCC)C=C1)CC=2ON=C(N2)C3=CC=C(NC(=O)C=4OC=CC4)C=C3
| 0.439418 | 3.894178 | 2.194178 | 4.294178 | 3.494178 |
S(=O)(=O)(N1CC(CCC1)C(=O)NC=2C(OCC)=CC=C(OCC)C2)C=3SC=CC3
| 0.680886 | 5.808864 | 3.108864 | 5.008864 | 5.208864 |
O(C(=O)C1C(N2N=CN=C2N=C1C)C=3C(OC)=CC=C(OC)C3)CCCC
| 0.548429 | 3.384295 | 2.884295 | 3.784295 | 2.084295 |
C([C@@H](C)C1=CC=C(CC(C)C)C=C1)(=O)O
| 0.8216 | 5.715995 | 5.115995 | 4.715995 | 5.415995 |
FC(F)(C=1N=C(N=C(C1)C2=CC(=CC=C2O)C)C=3C=CC=CC3)C(F)F
| 0.650561 | 6.205606 | 5.005606 | 6.405606 | 5.305606 |
S(=O)(=O)(N)C=1C(OC2=CC=CC=C2)=C(N3CCCC3)C=C(C1)C(O)=O
| 0.845155 | 6.25155 | 5.65155 | 4.85155 | 5.45155 |
O(CC1=NN=C(NC2=NC(=CC(=N2)C)C)N1)C3=CC=CC=C3
| 0.751842 | 7.018418 | 6.518418 | 6.418418 | 6.418418 |
O1C(C2N3N=CN=C3N=C(C2)C4=CC=C(C=C4)C5=CC=CC=C5)=CC=C1
| 0.545232 | 5.852321 | 3.952321 | 5.152321 | 4.152321 |
S(C=1N(CC=2OC=CC2)C(=NN1)C3=NC=CC=C3)CC(=O)NC=4C=C5OCOC5=CC4
| 0.440389 | 4.103893 | 1.403893 | 3.903893 | 3.503893 |
S=P1(OCCO1)N(C2=CC=CC=C2)C(OCC)=O
| 0.799934 | 4.299339 | 4.899339 | 4.499339 | 3.399339 |
O1C(=NC(=C1NCCCN2C=NC=C2)C#N)C=3C=CC(OCCC)=CC3
| 0.591346 | 4.113456 | 2.813456 | 3.413456 | 3.713456 |
FC(F)(F)C=1N2N=CC(C(=O)NCC3OCCC3)=C2N=C(C1)C=4C=CC(OC)=CC4
| 0.685246 | 7.452458 | 3.552458 | 6.652458 | 5.452458 |
O=S1(=O)C=2C(C(C(N1CC(C=3C=CC=CC3)=O)C(=O)C=4C=CC=CC4)=O)=CC=CC2
| 0.468567 | 4.485665 | 4.485665 | 2.285665 | 2.785665 |
S(=O)(=O)(N1CCOCC1)C=2C=C3NC(SCC(=O)N4CCOCC4)=NC3=CC2
| 0.695747 | 6.057469 | 4.357469 | 6.157469 | 4.857469 |
ClC=1C=CC(C(=O)NC(C=2N3CCCCCC3=NN2)CC=4C=5C(NC4)=CC=CC5)=CC1
| 0.471884 | 5.218841 | 2.918841 | 4.918841 | 3.918841 |
S1C=2N(C(=C(N2)C3=CC=C(F)C=C3)C=4C=CN=CC4)C=C1
| 0.55277 | 3.9277 | 3.8277 | 3.6277 | 2.9277 |
BrC1=CC=2C(NCCO)=C(C=NC2C=C1)C(OCC)=O
| 0.819593 | 5.39593 | 5.39593 | 5.39593 | 5.09593 |
ClC=1C=C(N2CCN(C(=O)C3CCN(C=4SC(N5C=CC=C5)=NN4)CC3)CC2)C(=CC1)C
| 0.579223 | 5.992233 | 2.892233 | 3.992233 | 4.792233 |
BrC1=C(S(=O)(=O)N2CCOCC2)C=C(C=C1)C(=O)NCCCN3C=CN=C3
| 0.636394 | 5.163943 | 3.663943 | 5.063943 | 3.663943 |
S(=O)(=O)(N(C1CCCCC1)CC(=O)N2CCN(CC2)C(OCC)=O)C3=CC=C(C=C3)C
| 0.663556 | 5.135557 | 2.935557 | 4.735557 | 3.735557 |
ClC=1C=C(NC(=O)CC=2N(C(SCC(=O)N3CCN(C4=CC=CC=C4)CC3)=NN2)C)C=CC1Cl
| 0.479271 | 4.492708 | 2.892708 | 4.992708 | 4.592708 |
S(=O)(=O)(N1C=2C(CC1)=CC=CC2)C=3C=C(C(=O)NC=4SC(=NN4)C(CC)CC)C=CC3
| 0.567183 | 6.271834 | 2.371834 | 5.971834 | 4.971834 |
BrC1=CC(C=2N(C3=C(N(CC4=CC=CC=C4)C(=O)NC3=O)N2)C)=C(O)C(OC)=C1
| 0.490799 | 4.707985 | 1.007985 | 3.407985 | 3.007985 |
S(=O)(=O)(NC1=CC=C(C=C1)C(OCC(=O)NC2=NOC(=C2)C)=O)C=3C=C(C(=CC3)C)C
| 0.536799 | 6.767989 | 3.167989 | 5.867989 | 5.467989 |
O1C(CN(CC1C)CC=2N(CCN3CCOCC3)C4=C(N2)N(C(=O)N(C4=O)C)C)C
| 0.636904 | 4.769038 | 3.769038 | 3.169038 | 4.069038 |
FC=1C(C=2N=C3N(C2C4=NN5C(=NN=C5C=C4)C(CO)(C)C)CCC3)=CC=C(F)C1
| 0.559056 | 5.190561 | 2.990561 | 3.390561 | 3.790561 |
BrC1=CN2N=C(C(=O)N3CCOCC3)C=C2N=C1
| 0.787113 | 5.071131 | 5.171131 | 5.571131 | 4.971131 |
S1C(NC2=C(F)C=CC=C2)=NN=C1SCC(=O)NCC=3OC=CC3
| 0.625476 | 5.154761 | 4.054761 | 4.654761 | 4.654761 |
S(C=1N(CC2=CC=3OCOC3C=C2)C(=NN1)C=4C=CC=CC4)CC(=O)NC=5C(=CC=CC5C)C
| 0.378542 | 4.685416 | 0.585416 | 2.885416 | 3.385416 |
ClC1=CN(N=C1)CC=2OC(=CC2)C(=O)NC3=C(C=CC=C3)C(OC)=O
| 0.706697 | 6.366971 | 5.266971 | 5.666971 | 5.666971 |
O(CCNC1=NC=NC=2N(N=CC21)C3=CC=CC=C3)CCO
| 0.638434 | 5.084344 | 4.284344 | 4.084344 | 3.884344 |
S(=O)(=O)(N(C1=CC=C(C=C1)C)CC(=O)NC=2C(OCC)=CC=CC2)C=3C(=NNC3C)C
| 0.554978 | 3.349784 | 2.849784 | 4.549784 | 3.149784 |
O=C(N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3)CN4C=CC=C4
| 0.698295 | 6.682947 | 4.782947 | 4.782947 | 5.982947 |
S1C2=C(CC(OC2)(CC)C)C3=C1N=C(SCCC)N=C3SCC(=O)NCC4=CC=CC=C4
| 0.232252 | 2.022524 | -1.877476 | 0.822524 | 0.622524 |
ClC=1C=CC(NC(=O)N2CC=3C=4C(NC3CC2)=CC=CC4)=CC1
| 0.683662 | 7.036624 | 3.736624 | 6.436624 | 5.536624 |
O1C(=NC(=C1OC(=O)C)/C=N/C2=NC=CC=C2)C=3C=CC=CC3
| 0.544968 | 4.149677 | 3.449677 | 4.049677 | 3.349677 |
O=C1N(C=2N(C3=C1C4(CC=5C3=CC=CC5)CCCCC4)C=NN2)CC
| 0.685726 | 5.957263 | 5.757263 | 2.857263 | 4.957263 |
ClC=1C=C(C(NC(=O)C=2C=CC(OC)=CC2)=CC1)C(=O)NCCN3CCOCC3
| 0.723604 | 7.236038 | 5.236038 | 6.136038 | 5.136038 |
OC1=C2C(NC(=C2C)C(OCCCC)O)=CC(C3=CC(OC)=C(OC)C(OC)=C3)=C1
| 0.347007 | 2.370069 | -0.629931 | 1.570069 | 0.670069 |
C1(C2(C3(C4(C2(C5(C(C3(Cl)C15Cl)(C4(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)=O
| 0.453223 | -0.367769 | 0.132231 | -0.967769 | -0.067769 |
O(C1CCCCCCC1)C(=O)C2C(NC(=O)N=C2C)C=3C=CC(O)=CC3
| 0.802498 | 7.824979 | 7.624979 | 7.024979 | 5.624979 |
O1C2=NC(=C3C(=C2C(N)=C1C(OCC)=O)CCC3)CC(C)C
| 0.876861 | 7.068612 | 6.968612 | 6.568612 | 6.568612 |
S1C2=C(C(=C1NC(=O)CSC=3N=C(NN3)N)C#N)C=C(CC2(C)C)/C=C/C4=CC=C(OCC)C=C4
| 0.356779 | 3.66779 | 0.96779 | 1.86779 | 2.76779 |
O1C(=CC=2C1=CC=CC2)C(=O)NC3=C(C=CC(=C3)C=4OC=5C(N4)=NC=CC5)C
| 0.472814 | 5.928142 | 2.528142 | 5.628142 | 5.628142 |
O1CCN(CC1)C2=C(NC(=O)COC3=C(C=C(C=C3)C)C)C=CC=C2
| 0.908323 | 8.283235 | 7.483235 | 7.683235 | 6.283235 |
O(C1=C(NN=C1)C=2C(O)=C(C(O)=CC2)C)C3=CC=C(CCC)C=C3
| 0.643548 | 5.435483 | 5.235483 | 4.635483 | 3.935483 |
N1(C2=C(CCC3=C1C=CC=C3)C=CC=C2)CCCNC
| 0.851637 | 7.316372 | 6.516372 | 5.916372 | 6.116372 |
S(C=1OC(=NN1)[C@@H](NC(OC(C)(C)C)=O)C(CC)C)CC=2C(=NC(O)=NC2O)C
| 0.56381 | 4.338102 | 3.938102 | 3.538102 | 2.738102 |
S(=O)(=O)(NCCC(=O)NC=1SC=C(N1)C)C=2C=C3C(N(C(=O)N(C3=O)C)C)=CC2
| 0.570388 | 5.003876 | 3.303876 | 5.403876 | 4.503876 |
ClC1=CC=C(NC(=O)NC=2C=C(SC)C=CC2)C=C1
| 0.804736 | 6.347356 | 5.547356 | 5.647356 | 5.347356 |
ClC=1C=CC(C=2N3N=C(N4N=CC(=C4)C)C=CC3=NN2)=CC1
| 0.570913 | 5.409135 | 4.609135 | 4.909135 | 3.809135 |
FC1=CC=C(CC(=O)N=C2N(C(=O)N(C(=O)C2)C)C)C=C1
| 0.821954 | 7.119544 | 6.819544 | 6.319544 | 6.619544 |
S1C(N2CCN(C(C=3N(N=NN3)CC=4OC=CC4)C(C)C)CC2)=NC=5C1=CC=CC5
| 0.470093 | 3.700931 | 1.900931 | 3.800931 | 3.000931 |
S(=O)(=O)(NC=1SC=2C(N1)=CC=C(OC)C2)C=3C=CC(NC(=O)C)=CC3
| 0.712117 | 5.921172 | 3.921172 | 5.821172 | 5.321172 |
S1C=2CC3=C(C2N=C1NC(=O)C=4C=CC(OC)=CC4)C=CC(OC)=C3
| 0.603349 | 5.833494 | 3.033494 | 4.933494 | 4.233494 |
O1C2CC(CC2)(C1=O)C3=CC=CC=C3
| 0.630221 | 3.702211 | 3.202211 | 3.202211 | 3.802211 |
O(CCOCCOC(=O)C=C)CCOCCOC(=O)C=C
| 0.262374 | -1.276255 | -1.976255 | -1.676255 | -1.676255 |
O=C1N(C=2C3=C1C=CC=C3C=CC2)CC(=O)NC4=C(OC)C=C(OC)C=C4
| 0.754783 | 7.547826 | 5.947826 | 6.347826 | 6.847826 |
O1C(CN(C(C(=O)NC2CCCC2)C=3C=CC=NC3)C(=O)CCC(=O)NC4=NOC(=C4)C)CCC1
| 0.531935 | 5.319349 | 2.019349 | 3.019349 | 4.619349 |
S1C=2N(N=C1C3OC=4C(OC3)=CC=CC4)C(=NN2)COC5=CC=CC=C5
| 0.551995 | 5.319951 | 4.019951 | 5.019951 | 4.919951 |
S1C2=C(CC(OC2)(C)C)C=3C1=NC(=NC3NCC(O)CC)N4N=C(C=C4C)C
| 0.680314 | 6.10314 | 3.10314 | 4.70314 | 5.20314 |
S1C(NC(=O)CCN2C=3C(OC2=O)=CC=CC3)=NC(=C1)C
| 0.802519 | 7.225187 | 6.225187 | 6.525187 | 6.725187 |
O=C(NC=1C=2C(NC1C(OC)=O)=CC=C(C2)C)CN3CCN(CC3)CC4=CC=CC=C4
| 0.599692 | 6.296924 | 2.696924 | 4.396924 | 4.596924 |
S1C2=C(CC(OC2)(C)C)C=3C1=NC(SCCC)=NC3NCC=4OC=CC4
| 0.458871 | 3.588705 | 3.088705 | 1.988705 | 2.888705 |
S(C=1OC(=NN1)C=2C=CN=CC2)CC=3C=4C(C=CC3)=CC=CC4
| 0.51543 | 5.3543 | 3.8543 | 4.6543 | 4.6543 |
ClC=1C=C2C=3N=CN=C(NCCCN4CCOCC4)C3NC2=CC1
| 0.695962 | 6.659622 | 4.959622 | 5.459622 | 5.059622 |
S(=O)(=O)(N1C(CC=2C(C1)=CC=CC2)C(=O)NC=3SC(=NN3)C4CC4)C=5C(F)=CC=CC5
| 0.633369 | 6.333694 | 2.833694 | 4.633694 | 5.433694 |
O1CCN(CC1)CCOC(=O)NC2=C(C=C(C=C2C)C)C
| 0.926091 | 7.760905 | 7.160905 | 6.960905 | 6.160905 |
S(=O)(=O)(N(CC=1C(O)=NC=2C(C1)=CC(=C(C2)C)C)CCCN3C(=O)CCC3)C4=CC=C(OC)C=C4
| 0.483132 | 4.531317 | 2.331317 | 3.731317 | 4.231317 |
S1C=2N=C(SCC=3C=C4OCOC4=CC3)N(C(=O)C2C(C=5OC=CC5)=C1)CC=C
| 0.248519 | 1.58519 | -0.81481 | 1.18519 | 0.48519 |
S=1(O)(O)=CC(N(CC2=CC=C(C=C2)C)C(=O)C3=CC=4C(OC3=O)=CC=CC4)CC1
| 0.502346 | 4.123458 | 1.723458 | 2.123458 | 3.123458 |
S1C(=C(NC(=O)C=2OC=CC2)C=C1)C(OC)=O
| 0.85021 | 5.602101 | 5.202101 | 5.102101 | 4.402101 |
S1N=C(SC)C(NC(OCC2=CC=CC=C2)=O)=C1SC
| 0.828574 | 5.485738 | 5.285738 | 5.385738 | 4.885738 |
O=C1N(C(=O)N(C=2N=C(N(C21)CC3=CC=CC=C3)NC=4C=C(C=CC4)C)C)C
| 0.594871 | 5.348715 | 5.148715 | 4.148715 | 4.548715 |
S(C=1OC(=NN1)C2=CC(OC)=C(OC)C(OC)=C2)CC(=O)NC3=CC=4OCCOC4C=C3
| 0.503457 | 3.934572 | 1.634572 | 4.334572 | 3.334572 |
S\1C=2N(N=C(N2)C=3OC=CC3)C(=O)/C1=C/C=4OC(=CC4)C
| 0.564622 | 5.246221 | 3.946221 | 3.846221 | 3.046221 |
BrC1=CC=C(C2N3N=CN=C3N=C4C2C(OC=5C4=CC(Cl)=CC5)C=6C=CN=CC6)C=C1
| 0.367255 | 2.972549 | 0.272549 | 1.372549 | 2.372549 |
O(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)C)C/C=C/C
| 0.72729 | 4.872904 | 4.572904 | 4.772904 | 3.772904 |
S(C=1N(C(=NN1)C=2SC=CC2)CC)CC(=O)NC3C=4C(CCC3)=CC=CC4
| 0.628644 | 5.786441 | 3.386441 | 4.486441 | 4.686441 |
O1C=2C(C(=C(C1=O)C)C)=CC=C(OCC=3OC(=CC3)C(OC)=O)C2
| 0.539539 | 5.595388 | 3.495388 | 4.195388 | 3.795388 |
S(CC1=CC=C(OCCC)C=C1)C=2NN=CN2
| 0.799724 | 5.097236 | 4.897236 | 4.497236 | 4.597236 |
ClC1=C(C(=O)CSC2=NC(=CC(=C2C#N)C)C)C=CC(Cl)=C1
| 0.583529 | 4.635295 | 3.335295 | 3.535295 | 3.535295 |
ClC=1C(C=2ON=C(C2)C(=O)NCC=3C=C4OCOC4=CC3)=CC=C(Cl)C1
| 0.717784 | 7.377837 | 4.577837 | 7.377837 | 6.177837 |
S(=O)(=O)(N1C(C2=CN=CC=C2)CCCC1)C3=CC=CC=C3
| 0.8755 | 6.854996 | 6.554996 | 7.854996 | 5.754996 |
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