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
⌀ |
|---|---|---|---|---|---|
O1C2=NC=3C(C=C2C=C1C(=O)NCCC=4C=C(OC)C(OC)=CC4)=CC=C(OC)C3 | 0.499905 | 5.499051 | 1.899051 | 4.599051 | 3.899051 |
C=1C=CC2=C(C1)/C(/C(=N2)C3C(NC4=C3C=CC(=C4)Br)=O)=N/OC(C)=O | 0.620938 | 5.709381 | 6.009381 | 4.709381 | 4.909381 |
FC=1C(C2C3C(=NC4=NNC(=C24)C)CC(CC3=O)(C)C)=CC=CC1 | 0.858607 | 6.786066 | 6.586066 | 5.786066 | 6.486066 |
C1=2C(N3CCN(C(NC4=CC=C(OC5=CC=CC=C5)C=C4)=O)CC3)=NC=NC1=CC(=C(C2)OC)OC | 0.419892 | 4.898923 | 1.498923 | 3.498923 | 2.198923 |
O=C1NC(=O)N(C=2N=C(N(C21)CC=3C(=CC=CC3)C)CN4CCN(CC4)C(OCC)=O)C | 0.635974 | 6.159738 | 2.459738 | 4.059738 | 4.659738 |
ClC=1C2=C(SC1C=3OC=NN3)C=C(OC)C=C2 | 0.710824 | 5.908238 | 4.708238 | 4.308238 | 4.008238 |
O=C(N1CCN(CC1)C=2N=CC=CN2)C3=C4C(=C(N5CCN(CC5)C=6N=CC=CN6)N=C3)C=CC=C4 | 0.43428 | 4.342801 | 1.942801 | 3.042801 | 3.842801 |
ClC1=C(C2=NOC(=C2C(=O)NC3=CC=4OCOC4C=C3)C)C(Cl)=CC=C1 | 0.684931 | 5.749314 | 5.849314 | 5.449314 | 4.849314 |
O=C1N(C2CCCCC2)C(C(C3=C1C=CC=C3)C(=O)N4CCN(CC4)C)C5=CC=C(OC)C=C5 | 0.688531 | 5.085313 | 2.785313 | 5.985313 | 4.885313 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(C=CC4)C)C=C3)=C1)C(=NC=C2C#CCN(CC)CC)N | 0.285561 | 3.455609 | -0.444391 | 1.555609 | 0.755609 |
S(C1=NN2C(=C(CC=3C=C(C=CC3)C)C(=NC2=N1)C)C)CC(=O)NCC=4OC=CC4 | 0.458701 | 4.587014 | 1.487014 | 4.487014 | 3.687014 |
O=C1C(N2CCC(CC2)C(OCC)=O)C(=NCC=3C=CC(=CC3)C(=O)NCCC(C)C)C1=O | 0.452117 | 3.921167 | 1.021167 | 4.021167 | 1.821167 |
O=C1C(N(C=2C=CN=CC2)C(=O)C)C(=NC(C(C)(C)C)C)C1=O | 0.797083 | 4.570827 | 3.970827 | 3.570827 | 3.970827 |
S(=O)(=O)(NCCC(=O)N1CC=C(C2=CC=CC=C2)CC1)C=3C=C4C(N(C(=O)N(C4=O)C)C)=CC3 | 0.568144 | 7.381442 | 3.681442 | 6.781442 | 5.781442 |
ClC1=C2N(N=C1C(=O)N(CC=3C(=NN(C3)C)C)C)C(CC(N2)C4=CC=C(OC)C=C4)C(F)(F)F | 0.561774 | 4.817737 | 1.817737 | 2.617737 | 2.617737 |
O1C(CN2C(C(=O)N(CC2=O)C3CCCC3)C4=CC=C(C=C4)C)COC=5C1=CC=CC5 | 0.759855 | 7.498545 | 3.698545 | 5.198545 | 6.398545 |
C1=C(C(=CC(=C1)C(CNC(C)C)O)O)O | 0.563272 | 2.332719 | 1.932719 | 2.532719 | 2.032719 |
S1C2=C3N=C(SC3=CC=C2N=C1NC(=O)C=4C=CC(S(=O)(=O)N(C)C)=CC4)C | 0.530602 | 5.406018 | 1.806018 | 4.006018 | 3.406018 |
S(=O)(=O)(N1CCN(CC1)C(=O)COC(=O)CCC=2N=C3C(=C(O)N2)C=CC=C3)C4=CC=CC=C4 | 0.497531 | 5.775314 | 2.375314 | 5.275314 | 5.475314 |
S(C=1C=2C(N(CC)C(=O)C1)=CC=CC2)CC(=O)NCC3=CC=4OCOC4C=C3 | 0.648435 | 6.384351 | 4.384351 | 6.584351 | 5.184351 |
S(C=1N=C2N=C3C(C(C2=C(O)N1)C4=CC=C(C=C4)C)C(=O)CCC3)CC(=O)NCC=5OC=CC5 | 0.406521 | 3.365209 | 0.965209 | 2.265209 | 3.665209 |
O1C=2C(OCC=C(C)C)=C3OC(C=CC3=CC2C=C1)=O | 0.534977 | 4.349772 | 3.449772 | 3.749772 | 3.249772 |
S1N=CC2=C(C3=CC=C(NC(=O)NC4=CC(=CC(=C4)C)C)C=C3)C=CC=C12 | 0.447493 | 5.574927 | 1.674927 | 3.774927 | 4.074927 |
S1C2=NC=NC(N)=C2C(C3=CC=C(NC(=O)NC4=CC(=C(C=C4)C)C)C=C3)=C1 | 0.448788 | 6.38788 | 1.88788 | 3.78788 | 2.88788 |
ClC1=CC=C(C=C1)NC(=O)C2=C(NCC3=CC=NC=C3)C=CC=C2 | 0.715056 | 6.450563 | 5.750563 | 5.950563 | 5.350563 |
FC(F)(F)C1=CC(NC(=O)NC2=CC=C(C3=C4C(NN=C4C)=CC=C3)C=C2)=CC=C1 | 0.376274 | 6.162735 | 1.562735 | 4.062735 | 3.362735 |
S1C2=NNC(=C2C=C1C(=O)NCC3CCCCC3)C4=CC=CC=C4 | 0.729545 | 7.795449 | 4.395449 | 6.595449 | 6.695449 |
O=C(N1N=C(NC(=O)CCC)C=2C1=NC=3C(C2)=CC=CC3)CC | 0.801168 | 7.111679 | 5.711679 | 7.011679 | 6.211679 |
N1(C=2N=C(N=C3C2C=CC=C3)C=4C=CN=CC4)C(CCCC1)C | 0.715437 | 5.954372 | 5.854372 | 4.454372 | 4.754372 |
C=1C(=CC=2NC(=NC2C1)SCC(=O)NC=3C=CC4=C(C3)OCCO4)OC | 0.670652 | 6.206517 | 3.806517 | 5.506517 | 5.406517 |
ClC1=CC=C(CNC2C(=NC=3C=CN=CC3)C(=O)C2=O)C=C1 | 0.877653 | 7.176533 | 7.076533 | 6.976533 | 6.476533 |
[C@]12(C(C(C(=O)CC1)=O)CC[C@H]3[C@@H]4CCC([C@]4(CC[C@H]23)C)=O)C | 0.644807 | 5.048072 | 5.148072 | 2.748072 | 3.848072 |
O(C=1C=C(C=NC1)C=CC2=CC=NC=C2)CC(O)CC=3C=4C(NC3)=CC=CC4 | 0.512814 | 5.128137 | 4.228137 | 4.228137 | 4.228137 |
S(=O)(=O)(N1CCC2(OCCO2)CC1)N3CCC(CC3)C(=O)N4CC(CCC4)C(OCC)=O | 0.538055 | 4.080551 | 1.680551 | 3.680551 | 3.980551 |
O1C=2C(C(C=3C1=CC=CC3)CC(=O)N4CCN(C5=NC=CC=C5)CC4)=CC=CC2 | 0.682167 | 8.421666 | 6.221666 | 6.221666 | 6.121666 |
S(=O)(=O)(NC(C=1OC=CC1)CC(=O)NC2CCCC2)C3=CC=C(OC)C=C3 | 0.719868 | 5.598675 | 5.298675 | 5.298675 | 4.898675 |
S=C1N(C(=O)C2=C(N1)C=C(C=C2)C(=O)NCCC=3C=C(OC)C(OC)=CC3)CC=4OC=CC4 | 0.385302 | 3.353025 | 0.753025 | 4.153025 | 3.553025 |
N1=C2NC=CC2=CC(C3=CC=4NN=CC4C=C3)=C1 | 0.531345 | 4.913447 | 4.013447 | 3.913447 | 3.213447 |
O(C1=CC(C=2C=C3C(NN=C3C)=CC2)=CN=C1)CC(N)CC4=CC=CC=C4 | 0.54825 | 5.7825 | 4.3825 | 4.2825 | 4.4825 |
S1C=2N=CN=C(N)C2C(C3=CC=C(NC(=O)NC4=CC=CC=C4)C=C3)=C1 | 0.497636 | 5.676365 | 2.076365 | 4.276365 | 3.276365 |
O1C=2C=C(CNC(=O)CCNC(=O)C3=CC(OC)=C(OC)C(OC)=C3)C=CC2OC1 | 0.64313 | 5.731301 | 2.831301 | 5.431301 | 4.331301 |
S(C1=NC(=NN1)C2=C(O)C=CC=C2)CC(=O)N3C=4C(CCC3)=CC=CC4 | 0.692843 | 7.928428 | 5.528428 | 7.228428 | 7.028428 |
ClC=1C(=CC(OC2CCCC2)=C(NC(=O)NC=3N=CC(=NC3)C#N)C1)C | 0.83513 | 7.151299 | 6.551299 | 6.851299 | 6.551299 |
ClC=1C=CC(C2=NN(CCC(=O)N3CCOCC3)C(=O)C=C2)=CC1 | 0.845826 | 8.058263 | 7.158263 | 7.358263 | 6.658263 |
S(=O)(=O)(NCC(=O)N(CC1OCCC1)CC(=O)NCC2=CC=C(OC)C=C2)C3=CC=CC=C3 | 0.506441 | 4.564411 | 1.164411 | 3.564411 | 3.664411 |
C12=C(N=CN=C1C=C(C(=C2)NC(C=C)=O)OCCCN3CCOCC3)NC4=CC(=C(C=C4)F)Cl | 0.342973 | 3.029726 | -0.270274 | 2.729726 | 2.229726 |
S1(=O)(=O)N(C(=O)C2=C1C=CC=C2)CC(=O)NC | 0.776397 | 5.363973 | 4.963973 | 5.363973 | 4.863973 |
CC/C(/C=1C=CC=CC1)=C(\C=2C=CC(O)=CC2)/C3=CC=C(OCCN(C)C)C=C3 | 0.503204 | 3.532042 | 0.532042 | 3.132042 | 2.132042 |
S1C(C(N(CC=2SC=CC2)C(=O)C=3OC=CC3)C(=O)NC4CCCCC4)=CC=C1 | 0.560042 | 3.10042 | 0.70042 | 2.40042 | 2.70042 |
C1(=CC(C=2C(=CC(=CC2O1)O)O)=O)C=3C=CC=CC3 | 0.700092 | 6.400915 | 5.900915 | 5.900915 | 5.000915 |
O1C(C=2N(C(O)=C(O)C2C(=O)C=3C=CC=CC3)CCN4CCOCC4)=CC=C1C | 0.62296 | 4.829599 | 3.929599 | 5.129599 | 3.829599 |
C1(=C(C(O)=C(C(=C1O)C)C=CCCC#CCCCC#CCO)C)C | 0.43553 | 3.1553 | 2.3553 | 2.2553 | 2.2553 |
S(=O)(=O)(NC1=CC=C(C=2C=C3C(NN=C3NC(=O)CC)=CC2)C=C1)CCC | 0.57535 | 5.753496 | 2.853496 | 4.853496 | 5.253496 |
O=C1N(C(NC2=C1C=CC=C2)C3=CC=C(C=C3)C)CC=4OC=CC4 | 0.78044 | 6.804401 | 6.704401 | 6.304401 | 5.904401 |
O=C1N(C2CCCCC2)C(=O)CC(=N1)NC=3C=C(C(=CC3)C)C | 0.903065 | 8.430646 | 8.330646 | 7.530646 | 7.430646 |
O1C(=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)C(=O)C=4C1=CC(O)=CC4O)C=5C=C(O)C(O)=CC5 | 0.139518 | 1.995178 | -2.904822 | -1.104822 | -0.104822 |
S(N1C(=O)C=2C(C1=O)=CC=CC2)C3CCCCC3 | 0.605454 | 4.654542 | 4.354542 | 4.254542 | 4.154542 |
FC=1C(NC(=O)NC2=CC=C(C=3C(N)=C4N=CC=NC4=CC3)C=C2)=CC(=CC1)C | 0.432759 | 5.227587 | 1.827587 | 4.727587 | 4.327587 |
ClC=1C(Cl)=CC=C(C1)CNC(=O)NC2=CC=3C(=NNC3)C=C2 | 0.671575 | 6.315747 | 5.315747 | 5.515747 | 5.215747 |
O(C=1C=C(C2=NN(N=N2)CC(=O)NC3=C(OC)C=CC(OC)=C3)C=CC1OCC)CC | 0.526007 | 4.360068 | 0.760068 | 4.060068 | 3.660068 |
S(=O)(=O)(NC1=CC=C(C2=CC3=C(NN=C3N)C=C2)C=C1)CC | 0.68827 | 6.9827 | 5.3827 | 5.1827 | 5.2827 |
C(CN(CCO)C1=NC(=C2C(C(=NC(=N2)N(CCO)CCO)N3CCCCC3)=N1)N4CCCCC4)O | 0.308145 | 0.881455 | -2.618545 | -2.118545 | -0.118545 |
O=C(NC=1C=C(C=CC1)NC2=NC=CC(=N2)NC3=CC(C(F)(F)F)=CC=C3)C4CC4 | 0.509031 | 5.990307 | 2.990307 | 6.190307 | 4.690307 |
ClC1=CC=C(CSC=2SC(NC(=O)C=3OC=CC3)=NN2)C=C1 | 0.547038 | 4.070385 | 3.670385 | 4.170385 | 3.470385 |
O(C1=C2C(CCC(=NC(=O)C)C3C2=CC=C(OC)C(=O)C3)=CC(OC)=C1OC)C | 0.773459 | 4.434593 | 5.534593 | 3.134593 | 4.434593 |
N1C(=NC2=C1C=C(C(C)(C)C)C=C2)C3=NNC4=C3C=CC=C4 | 0.545498 | 5.554978 | 4.954978 | 4.354978 | 5.454978 |
O=C1NC=2C(C1=CC=3NC(=C(C3C)CCC(=O)O)C)=CC=CC2 | 0.758715 | 7.087145 | 6.487145 | 5.487145 | 5.687145 |
N=1C(=C2C(NCCC(C=3C=CC(NC(NC4=CC(=CC=C4F)C(F)(F)F)=O)=CC3)=N2)=NC1)N | 0.420071 | 5.900706 | 2.500706 | 4.800706 | 4.200706 |
C1(=CC=C2C(=C1)C=NN2)C=3N=C4N(C3)C=CC=N4 | 0.550259 | 4.502586 | 4.302586 | 3.502586 | 3.102586 |
O1CCN(CCN2C(=NC=3N(C(=O)NC(=O)C23)C)CN(CC4=CC=CC=C4)CC5=CC=CC=C5)CC1 | 0.387593 | 3.575934 | 0.475934 | 2.775934 | 2.075934 |
S1N=CC=2C1=CC(N(C)C)=C(NC(=O)C(=O)O)C2 | 0.801633 | 4.916327 | 4.916327 | 5.116327 | 4.216327 |
N(C1=CC=CC=C1)C2=CC=NC(NC3=CC=CC=C3)=N2 | 0.746761 | 6.867606 | 5.667606 | 6.267606 | 6.367606 |
N1(C=2C(=CC=C(C2)SC)SC3=C1C=CC=C3)CCC4N(C)CCCC4 | 0.619208 | 4.692082 | 3.592082 | 4.792082 | 3.692082 |
C=1(C=2C(=CC=CC2)N=C3C1C=CC=C3)N | 0.558615 | 4.086151 | 3.186151 | 3.486151 | 3.386151 |
S(C=1N(CCCCC)C(=O)C=2C(N1)=CC(=CC2)C(=O)NCC=3OC=CC3)CC4=CC=NC=C4 | 0.206892 | 1.668923 | -1.931077 | 1.168923 | 0.468923 |
O1C2=C(N(CC(=O)NC3CCCC=4C3=CC=CC4)C(=O)C1)C=C(C=C2)C | 0.925921 | 9.359214 | 8.659214 | 8.459214 | 7.559214 |
S(=O)(=O)(N1CCCC1)C=2C=C(N(C2)C)C(=O)NC3CCN(CC3)C(OCC)=O | 0.782127 | 6.421272 | 3.621272 | 5.821272 | 5.721272 |
C1=C(N)C(Cl)=C(N=C1C(NCC2=CC=C(C=C2)S(C)(=O)=O)=O)OCC | 0.789127 | 6.591267 | 4.291267 | 6.791267 | 5.491267 |
OC=1C(=C(N(C1O)CCCN2C=NC=C2)C3=CC=C(OC(C)C)C=C3)C(=O)C=4OC(=CC4)C | 0.356857 | 1.868574 | 0.368574 | 1.368574 | 0.568574 |
S1C(C=2C3=NNC=C3C=C(C=4C5=NC(=NC=C5N(C4)CC(=O)N)N)C2)=CC=6C1=CC=CC6 | 0.383365 | 6.033655 | 2.133655 | 4.533655 | 3.733655 |
O=C(NCC1=CC=CC=C1)C=2C=C(C3=CC4=C(N=C3)NC=C4)C=CC2 | 0.591148 | 7.011484 | 3.211484 | 5.911484 | 5.811484 |
S(C=1N(N=NN1)C=2C(OCC)=CC=CC2)CC(=O)NC3=NOC(=C3)C | 0.638169 | 5.081693 | 4.881693 | 4.581693 | 4.881693 |
C(C1=CC=C(OC(C2=CC=CC=C2)CCNC)C=C1)(F)(F)F | 0.851796 | 7.617964 | 7.017964 | 6.217964 | 6.017964 |
ClC1=CC=C(CN2N=NC3=C2N=CN(C3=O)CC4=CC(=CC=C4)C)C=C1 | 0.557226 | 6.172259 | 5.472259 | 4.372259 | 4.772259 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(C=CC4)C)C=C3)=C1)C(=NC=C2C#CC(N)(CC)CC)N | 0.247571 | 2.675714 | 0.075714 | 2.075714 | -0.224286 |
S(C=1OC(=NN1)C2=CC(OC)=C(OC)C(OC)=C2)CC(OCCCC)=O | 0.348702 | 1.187019 | -0.312981 | 0.987019 | 0.787019 |
O=C1N(C(=O)NC2=C1C=CC(=C2)C(=O)N3CCN(C=4C(OC)=CC=CC4)CC3)CCOC | 0.623406 | 5.234057 | 2.334057 | 4.834057 | 4.134057 |
O=C1N(N(C(C1=NC=2N3C(=NC=4C3=CC=CC4)C(=C(C2CC)C)C#N)C)C)C5=CC=CC=C5 | 0.470842 | 3.908418 | 0.908418 | 1.708418 | 2.408418 |
FC(F)(F)C=1N=C(N2CCCCC2)N=C(C1)C3=CC(OC)=CC=C3 | 0.842818 | 7.228178 | 5.928178 | 7.428178 | 6.728178 |
O1C=2C(C(=O)C(=O)C1C3=C(O)C=C(O)C=C3)=C(O)C=C(O)C2 | 0.586643 | 4.966431 | 4.566431 | 4.966431 | 2.666431 |
S1C2C(N=C(SCC(=O)NC=3C=CC(OC)=CC3)N(C2=O)C4=CC=C(OCC)C=C4)=CC1 | 0.655751 | 6.157512 | 2.357512 | 4.757512 | 4.657512 |
C12=C(C(=O)NC1)C=CC=C2C=3C=C(C)C(NC(NC4=CC(C)=CC=C4)=O)=CC3 | 0.615376 | 8.253759 | 3.253759 | 6.153759 | 5.753759 |
ClC1=C(C=2OC(=C(N2)CSCC(=O)NC3CC3)C)C=CC=C1 | 0.870983 | 7.009832 | 6.309832 | 6.509832 | 6.609832 |
S=P(C1CCCCC1)(C=2N(C=CN2)C=C)C=3N(C=CN3)C=C | 0.789687 | 4.896873 | 4.096873 | 4.396873 | 3.696873 |
S1C=C(CC(C)C)C(=C1NC=O)C(OCC)=O | 0.6278 | 2.878003 | 2.778003 | 2.378003 | 2.178003 |
O(C1=NC=NC=2NC=C(C21)C=3C=CC=CC3)CCCC | 0.715165 | 5.151652 | 4.951652 | 4.951652 | 4.351652 |
FC1=CC(CNC(=O)C=2C=C3NC(=O)C=4C(NC3=CC2)=CC(C=5C=C(OC)C(O)=CC5)=CC4)=CC=C1 | 0.302727 | 5.127266 | 1.827266 | 2.627266 | 2.827266 |
S1C=2N(C(C=3C=C4N(C(=NC4=C(F)C3)N)CC(C)C)=C(N2)C5=CC=C(F)C=C5)C=C1 | 0.409523 | 4.895232 | 0.895232 | 2.195232 | 2.695232 |
S(O)(O)(=CC=1N=C(OC1C)C2=CC(OC)=CC=C2)=CC(=O)NCCCOC(C)C | 0.417942 | 2.979415 | 1.079415 | 2.179415 | 1.679415 |
S1C(C2N(C(=O)C3=C(C2C(=O)N4CCN(CC4)C5=NC=CC=C5)C=C(OC)C(OC)=C3)C)=CC=C1 | 0.543458 | 3.734584 | 1.234584 | 2.234584 | 2.834584 |
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