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
⌀ |
|---|---|---|---|---|---|
ClC=1C=C(OCC=2OC(NCC3=CC=NC=C3)=C(N2)C#N)C=CC1
| 0.734627 | 6.046269 | 5.346269 | 5.546269 | 5.746269 |
S(C=1N(N=NN1)C=2C=3C(C=CC2)=CC=CC3)CC4=NC=CC=C4
| 0.538845 | 4.888448 | 3.588448 | 4.388448 | 3.788448 |
S1C(C=2N(CC=3OC=CC3)C(O)=C(O)C2C(=O)C4=CC=5CC(OC5C=C4)C)=CC=C1
| 0.451306 | 3.913056 | 1.513056 | 4.313056 | 2.313056 |
O(CC(=O)NC(C1C2CC(C1)CC2)C)C(=O)CCC(OCC)=O
| 0.688395 | 4.483954 | 4.083954 | 4.083954 | 4.283954 |
S(=O)(=O)(/C(=C\1/SCC(=O)N1CC=C)/C#N)C2=CC=C(C=C2)C
| 0.623052 | 3.530524 | 3.630524 | 4.030524 | 2.530524 |
ClC=1C=CC(C2=NC=3N(N=C(C3C(=O)N4CCOCC4)C)C(=C2)C(F)(F)F)=CC1
| 0.626705 | 7.067045 | 2.367045 | 5.967045 | 4.767045 |
S(C=1N(N=NN1)CC2=CC=CC=C2)CC(=O)NC3=C(C=C(OC)C(OC)=C3)C(OC)=O
| 0.392352 | 2.523521 | 0.823521 | 2.523521 | 1.723521 |
C1(=C(O)C=CC(/C=C/C(=O)/C=C(/C=C/C2=CC=C(C(=C2)OC)O)\O)=C1)OC
| 0.3902 | 3.302001 | 0.802001 | 2.802001 | 2.602001 |
O(C1=CC(OCC)=CC=C1)CCCNCCCOC
| 0.625275 | 2.852752 | 2.152752 | 2.252752 | 2.252752 |
O=C(NCC1(N2CCCCC2)CCCCC1)C(NC(=O)N)CC3=CC=CC=C3
| 0.672968 | 6.329681 | 6.029681 | 5.329681 | 4.929681 |
O=C(NC1=C2C(=NC(N(C)C)=C1)C=CC=C2)CCCCC
| 0.820625 | 6.206251 | 5.806251 | 6.006251 | 5.506251 |
S(C=1N(C2=CC=CC=C2)C(=NN1)COC)CC(=O)NCC3=CC=CC=C3
| 0.619367 | 5.093667 | 1.593667 | 5.093667 | 4.193667 |
S(SC1=CC=CC=C1)C2=CC=CC=C2
| 0.696301 | 4.063009 | 3.963009 | 3.363009 | 3.663009 |
S(=O)(=O)(N1CCCC1)C=2C=C(C(=O)NCC(N3CCOCC3)C4=CC=C(F)C=C4)C=CC2OC
| 0.610386 | 6.603862 | 2.303862 | 5.903862 | 5.203862 |
O(C(=O)CCC1=C(N2N=CN=C2N=C1C)C)C3=CC=C(C=C3)C
| 0.547031 | 4.370309 | 4.070309 | 3.670309 | 3.470309 |
S1C=2CCCC2C(=C1NC(=O)C3=NOC(=C3)C)C#N
| 0.911873 | 7.518727 | 6.818727 | 7.018727 | 6.818727 |
OC=1N(C(O)=C2C1C3CC2C=C3)CNC=4C=CC(=CC4)C
| 0.756031 | 6.760309 | 6.360309 | 6.560309 | 5.460309 |
O1C2=C(OCC1)C=CC(=C2)C(=O)COC(=O)C=3C=CC(OCC4=C(ON=C4C)C)=CC3
| 0.419365 | 4.293655 | 1.493655 | 4.093655 | 3.493655 |
ClC=1C=CC(C=2OC(=NN2)CN(C3CCCC3)CC(=O)NC=4C(OC)=CC=C(C4)C)=CC1
| 0.510222 | 4.202217 | 1.902217 | 4.602217 | 3.902217 |
C1(C2=CN(N=N2)CC3=CC=CC=C3)=CC=C4C(=C1)C=NN4
| 0.625137 | 5.251373 | 5.651373 | 5.051373 | 4.751373 |
N12N=C(N=C1C3=C(N=C2C4CC4)C=CC=C3)N
| 0.68445 | 5.444499 | 4.844499 | 5.044499 | 4.544499 |
O(C=1C=C(N2C(=O)C=3C(N=C2)=CC(OC)=C(OC)C3)C(=CC1OC)C(OC)=O)C
| 0.581087 | 3.510865 | 1.610865 | 3.210865 | 2.710865 |
BrC1=CN2N=C(C=C2N=C1)C(=O)NCC=3C=C4OCOC4=CC3
| 0.759276 | 6.692761 | 5.592761 | 6.792761 | 6.092761 |
O1C(CCC1)CNC(=O)CN(C2=CC(=CC(=C2)C)C)C(=O)CCC(=O)NC3=NOC(=C3)C
| 0.617191 | 6.171909 | 2.271909 | 4.971909 | 5.471909 |
ClC1=CC=C(SC(=O)NC2CCCCC2)C=C1
| 0.802591 | 5.725905 | 5.925905 | 5.225905 | 5.225905 |
S(C=1OC=2C(N1)=CC=CC2)CCCN3C(=O)C=4C(C3=O)=CC=CC4
| 0.40392 | 3.739197 | 3.439197 | 2.839197 | 2.739197 |
S(CC(=O)NCCC1=CC=CC=C1)C=2NC(=NN2)C
| 0.785599 | 6.255986 | 5.455986 | 5.655986 | 5.455986 |
O(C1=CC(=CC=C1)C)CCCCCN2C=NC=C2
| 0.697543 | 4.175432 | 4.175432 | 3.675432 | 4.075432 |
S1C=2N(CN(C1)C3=CC=C(OC)C=C3)C(=O)CC(C2C#N)C4=C(OC)C(OC)=CC=C4
| 0.701495 | 5.514951 | 3.514951 | 4.814951 | 4.314951 |
S1C2=NC3=C(C=C2C(N)=C1C(=O)NCC=4OC=CC4)C(=O)CCC3
| 0.763056 | 7.330563 | 5.730563 | 6.030563 | 5.130563 |
O1C=2C=C(C(=O)N3C4=C(N=C3)C=C(C(=C4)C)C)C=CC2OC1
| 0.69187 | 6.818704 | 5.918704 | 6.018704 | 5.118704 |
ClC1=CC(NC=2N=C(N=C(N2)N)CN3CCN(CC3)CC4=CC=5OCOC5C=C4)=CC=C1C
| 0.565271 | 6.852706 | 3.252706 | 6.052706 | 5.452706 |
N1=C(NC2=CC3=C(C=C2)NN=C3)N=C(NC=4C=CC=CC4C(O)=O)C=C1
| 0.436614 | 5.266141 | 2.266141 | 4.366141 | 3.466141 |
S1C(COCC(O)CN2CCN(C3=NC=CC=C3)CC2)=CC=C1
| 0.837822 | 6.178221 | 5.578221 | 5.778221 | 5.778221 |
S(=O)(=O)(N1C=2C(N=C1C)=CC=CC2)C3=CC=C(OCCCC)C=C3
| 0.638865 | 4.788653 | 4.088653 | 4.688653 | 4.388653 |
C1=CC=C(S(N(C2=CC=C(C=C2)C(NC3=NOC(=C3)C)=O)C)(=O)=O)C=C1
| 0.744011 | 7.740113 | 5.140113 | 7.040113 | 6.540113 |
ClC1=CC=C(C=2N=C(ON2)CCC(=O)NC3=CC=C(C=C3)C(OCC)=O)C=C1
| 0.599859 | 5.398592 | 3.498592 | 5.498592 | 4.698592 |
S(C=1N(C=2C(=C(C=CC2)C)C)C=CN1)CC(=O)NC=3SC(SCC)=NN3
| 0.469458 | 3.494582 | 2.194582 | 2.994582 | 2.394582 |
O=C(NC1=CC(=CC(=C1)C(=NNC(=N)N)C)C(=NNC(=N)N)C)C=2C=C(C(=O)NC3=CC(=CC(=C3)C(=NNC(=N)N)C)C(=NNC(=N)N)C)C=CC2
| 0.0719 | 2.919004 | -1.680996 | 0.519004 | 1.719004 |
O(C=1C=CC(NC=2N=C(CC(OC)=O)C=C(O)N2)=CC1)CC
| 0.788559 | 5.685591 | 5.085591 | 5.685591 | 5.185591 |
O(C1=C(OC)C=C(C=C1)/C=N/N2C=NN=C2)C(=O)C3=CC=CN=C3
| 0.403668 | 2.936685 | 1.636685 | 2.236685 | 2.536685 |
ClC=1C=CC(C2=NN(C=C2C3=NC=NC=C3)CCOC)=CC1
| 0.724763 | 5.147635 | 4.347635 | 5.247635 | 4.347635 |
O1C(=C(C(=O)NC2=C(OC)C=CC(=C2)C)C=C1)C
| 0.903213 | 7.73213 | 6.93213 | 6.53213 | 6.23213 |
S(C(C1=CC=CC=C1)C(=O)NN2C=NN=C2)C3=CC=CC=C3
| 0.736196 | 5.461962 | 5.461962 | 4.861962 | 5.561962 |
S(=O)(=O)(NC(C(C)C)C(=O)NCCN1CCN(CC1)C2=CC=CC=C2)C=3SC=CC3
| 0.610678 | 5.806785 | 3.206785 | 4.906785 | 4.106785 |
O1C=2C=C(CN3CCN(CC3)CC4=NC(=NC(=N4)N)NC=5C=CC(=CC5)C)C=CC2OC1
| 0.607099 | 6.97099 | 3.87099 | 6.47099 | 5.47099 |
S(C=1N(C(=NN1)CNC=2SC=C(N2)C3=CC=CC=C3)C)CC(=O)C=4C=CC(OC)=CC4
| 0.295586 | 2.455863 | 0.655863 | 2.455863 | 1.755863 |
S(C=1OC(=NN1)C=2C=CN=CC2)CCC(=O)NC=3C=CC=CC3
| 0.700345 | 5.803452 | 5.103452 | 5.603452 | 5.903452 |
S1C(SCN2C=3C(OC2=O)=CC=CC3)=NC=4C1=CC=CC4
| 0.537159 | 4.271589 | 4.071589 | 3.771589 | 4.171589 |
ClC=1C=C(N2CCN(CC2)CCCN3N=C(N(C3=O)CCOC4=CC=CC=C4)CC)C=CC1
| 0.454218 | 3.54218 | 1.64218 | 4.14218 | 3.94218 |
ClC=1C(N2CCN(CC2)C(=O)C=3N=NC(O)=C4C3C=CC=C4)=CC=CC1
| 0.752726 | 7.227262 | 4.527262 | 5.827262 | 6.427262 |
S1C2=C(N=C1C)C(OCC)=CC=C2OCC
| 0.816303 | 4.963032 | 4.463032 | 4.463032 | 3.863032 |
OC(N1CC(N(C2=NC=NC=3NC=CC23)C)C(CC1)C)C=O
| 0.805582 | 5.855817 | 5.855817 | 5.455817 | 4.055817 |
S(C=1N(C(=O)C2=C(N1)C=CC=C2)C3=CC=CC=C3)CC(=O)NCC=4OC=CC4
| 0.40271 | 4.727099 | 2.827099 | 2.127099 | 2.927099 |
O1C2=C(C(=C1C)C3=CC=CC=C3)C(NC(OCC)=O)=C(O)C=C2
| 0.688733 | 6.287325 | 3.687325 | 4.587325 | 3.487325 |
O1C(=C(C(=C1C)C(O)=O)CNC(=O)C=2C=CC(OC)=CC2)CC(C)C
| 0.802469 | 7.024688 | 6.424688 | 6.024688 | 5.824688 |
S(C=1N(C2=C(N1)N(C(=O)NC2=O)C)CCCCC)C=3SC=4C(N3)=CC=CC4
| 0.500754 | 3.007539 | 3.407539 | 3.407539 | 2.807539 |
S(=O)(=O)(N1CCCCC1)C2=C(C=CC(N3SC4=C(C3=O)C=CC=C4)=C2)C
| 0.689553 | 7.295531 | 5.595531 | 5.695531 | 5.495531 |
S1C=2N(N=C1C3CCCCC3)C(=NN2)C4=CC(OC)=C(OC)C=C4
| 0.717758 | 6.277582 | 5.077582 | 5.777582 | 5.177582 |
ClC1=CC=C(NS(=O)(=O)C=2C=C(C(C)C)C=CC2OCC)N=C1
| 0.848943 | 6.489432 | 6.289432 | 6.789432 | 6.189432 |
BrC1=CC=C(OCC(=O)NC2=CC=C(C=3OC(=NN3)C=4OC=CC4)C=C2)C=C1
| 0.464417 | 4.844174 | 2.144174 | 4.544174 | 3.644174 |
ClC1=CC=C(N2CCN(C(=O)C3CCN(S(=O)(=O)C4=C5N=CC=CC5=CC=C4)CC3)CC2)C=C1
| 0.548797 | 5.787971 | 3.187971 | 4.987971 | 6.587971 |
C1(C(C)(C)C)CCC=2ON=C(C(NC=3C=NN(C3)CC4=CC=C(C=C4)F)=O)C2C1
| 0.706555 | 8.365545 | 4.565545 | 7.265545 | 6.265545 |
S(=O)(=O)(N1CC(NC(=O)N2CCN(C3=CC=CC=C3)CC2)CCC1)C4=CC=C(C=C4)C
| 0.790268 | 9.502677 | 5.002677 | 8.002677 | 6.002677 |
[C@@]12(CC[C@@H]3C=4C(=CC(OC(=O)C5=CC=CC=C5)=CC4)CC[C@H]3[C@@H]1CC[C@@H]2O)C
| 0.584236 | 7.642362 | 4.042362 | 6.442362 | 5.742362 |
O=C(N1CCN(CC1)C2=NC=CC=C2)C3=C4C(=C(N5CCN(CC5)C6=NC=CC=N6)N=C3)C=CC=C4
| 0.44114 | 4.111402 | 1.511402 | 3.911402 | 4.611402 |
S(=O)(=O)(N1N=C(N=C1N)C(=O)N2CCOCC2)C3=CC=CC=C3
| 0.806437 | 7.364371 | 6.864371 | 6.264371 | 5.764371 |
S1C(C(N(C1=S)C2=CC=CC=C2)=N)C(=O)N3CCCCC3
| 0.85164 | 5.916403 | 5.716403 | 5.216403 | 5.016403 |
C1=2SC3=CC(N(C)C)=CC=C3N=C1C=CC(C2)=[N+](C)C
| 0.505007 | 2.950065 | 3.050065 | 2.950065 | 1.950065 |
N1(C=2N=CC=C3N(C=NC23)C)CCN(CC1)C
| 0.724509 | 3.845088 | 4.845088 | 4.045088 | 3.645088 |
O(C=1C=C(C2=NN(C=3N=CN=C(N)C23)C4CCC(N5CCN(CC5)C(=O)C)CC4)C=CC1NC(=O)C=6N(C=7C(C6)=CC=CC7)C)C
| 0.283438 | 5.534385 | 1.234385 | 3.234385 | 2.934385 |
O=C(C=1N(C=CC1)CC(=O)NCC2=CN=CC=C2)C=3C=CC=CC3
| 0.709801 | 6.398005 | 5.798005 | 5.798005 | 5.798005 |
C=1(SCC(C=2C=C(C(O)=CC2)O)=O)N(N=NN1)C3=CC=C(C=C3)OC
| 0.391305 | 2.613048 | 2.313048 | 2.113048 | 1.813048 |
S(C=1N(C(=NN1)COC2=CC=CC=C2)C)CCN3CCOCC3
| 0.720108 | 5.201075 | 4.701075 | 5.101075 | 5.001075 |
FC(F)(F)C1N2N=CC(=C2NC(C1)C3=CC(OC)=C(OC)C=C3)C(=O)NCC4=CC=CN=C4
| 0.579128 | 4.391284 | 2.691284 | 4.691284 | 4.891284 |
BrC=1C=CC(NC(=O)CSC=2OC(=NN2)[C@@H](NC(OC(C)(C)C)=O)C(C)C)=CC1
| 0.543675 | 4.136746 | 3.236746 | 4.336746 | 2.936746 |
S(=O)(=O)(N(CC=1OC(=CC1)C(OC)=O)C2=CC=C(C=C2)C)C3=CC=4OCCOC4C=C3
| 0.537858 | 4.178583 | 3.678583 | 4.778583 | 4.378583 |
S(CC1=C(OC=2C1=CC=CC2)C(=O)N3CCN(CC3)C=4N=CC=CN4)CC5=CC=CC=C5
| 0.432513 | 4.525126 | 0.325126 | 3.925126 | 4.125126 |
S(C1=NC(=NC2=C1OC3=C2C=CC=C3)C)CC(=O)N4CCN(C5=CC=CC=C5)CC4
| 0.366904 | 4.169036 | 0.869036 | 3.869036 | 2.969036 |
O1CCN(CCCNC=2N=C(N=C3C2C=CC=C3)C4=CC=CC=C4)CC1
| 0.691797 | 7.41797 | 6.21797 | 6.11797 | 5.41797 |
O1CC(N(C1)C(=O)C=2N(C=3N=C4N(C(=O)C3C2)C=CC=C4)C)(C)C
| 0.677645 | 5.276452 | 4.676452 | 6.076452 | 4.476452 |
S(=O)(=O)(NC1=C(F)C=CC=C1F)C=2C(OC)=CC=C(OC)C2
| 0.916004 | 7.260037 | 7.060037 | 7.460037 | 6.760037 |
S1C(CN2CCOCC2)=CN=C1NC(=O)C3=CC(=CC=C3)C
| 0.941355 | 8.913551 | 5.713551 | 7.913551 | 7.513551 |
O1C2=CC(NC(=O)CCC3=C(N4N=C(N=C4N=C3C)C)C)=CC=C2OC1
| 0.774176 | 7.141762 | 5.641762 | 6.641762 | 6.741762 |
ClC=1C=CC(C2=NN(CCC(=O)N3CCN(CC3)C(OCC)=O)C(=O)C=C2)=CC1
| 0.743088 | 7.830883 | 4.430883 | 6.630883 | 6.230883 |
O1CCN(C(C=2N(N=NN2)CC3=CC=CC=C3)C4=CC=NC=C4)CC1
| 0.703873 | 4.938727 | 6.038727 | 5.338727 | 3.438727 |
S=1(O)N(C2=CC=C(S(=O)(=O)N)C=C2)C=C(C(C1)C)C
| 0.819757 | 6.59757 | 6.09757 | 5.99757 | 4.39757 |
O1C=2C(N(C1=O)CC(=O)C3=C(N(C(=C3)C)C(COC)C)C)=CC=CC2
| 0.645721 | 4.657214 | 3.457214 | 4.657214 | 3.957214 |
S1C(C2=CC(OCC(N)CC=3C=4C(NC3)=CC=CC4)=CN=C2)=CC5=C1C=CN=C5
| 0.42965 | 4.396499 | 1.996499 | 3.496499 | 3.496499 |
N1=C(C2=CC=CC=C2)C(=C(N=C1C3=CC=CC=C3)N)C#N
| 0.776447 | 6.864474 | 7.064474 | 5.864474 | 5.164474 |
S1C=2CCCCC2C(=C1NC(=O)CSC=3N(CC4OCCC4)C(=CN3)C5=CC=CC=C5)C#N
| 0.467966 | 4.879657 | 1.279657 | 3.279657 | 2.479657 |
S(O)(O)(=CC=1C=C(C=CC1)C)=CC=2OC(=CC2)C(=O)NCC=3OC=CC3
| 0.590296 | 5.702956 | 3.002956 | 5.102956 | 4.602956 |
OC1=C(C=2C(C=C1)=CC=CC2)C=NC=3N(C=4C(N3)=CC=CC4)C
| 0.564545 | 5.545452 | 4.545452 | 4.345452 | 4.145452 |
O(C1=CC=2C=3N(C(=O)NC(=NCC4=NC=CC=C4)C3)CCC2C=C1OC)C
| 0.766767 | 7.367666 | 4.667666 | 6.467666 | 6.467666 |
O=C(NC1=CC=CC=C1)C2=NNC3=C2C=C(C=4C=C(OC)C(O)=CC4)C=C3
| 0.509632 | 5.796325 | 2.996325 | 4.796325 | 4.296325 |
N1(C(=O)N(C(C(C=NC=2C(=CC=CC2)OC)C1=O)=O)C)C
| 0.615462 | 3.454618 | 4.454618 | 3.554618 | 3.454618 |
FC(F)C=1N2N=CC(=C2N=C(C1)C3CC3)C(=O)NCC=4C(=NN(C4)C)C
| 0.758457 | 7.284574 | 6.384574 | 6.284574 | 6.284574 |
C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(O)C(=CC3)O)=O
| 0.510622 | 4.706223 | 3.906223 | 3.706223 | 2.706223 |
O1C(C2NC(=O)N=C(C2C(OCC)=O)C)=CC=C1
| 0.827433 | 4.674334 | 5.374334 | 5.374334 | 4.274334 |
S(C1=CC=C(C=C1)C)CC=2ON=C(N2)C=3C=CN=CC3
| 0.682762 | 5.52762 | 4.82762 | 5.22762 | 4.62762 |
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