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
⌀ |
---|---|---|---|---|---|
FC1=CC(NC(=O)CN(C(=O)C2=C3C(=NC(=C2)C4=CC(OC)=C(OC)C=C4)C=CC=C3)C)=CC=C1
| 0.418329 | 4.683287 | 0.183287 | 3.783287 | 4.083287 |
O(C(=O)C1(CCN(CC1)CC(O)C=2C=CC(NC(=O)C)=CC2)C3=CC=CC=C3)CC
| 0.685172 | 5.951721 | 4.551721 | 4.851721 | 6.051721 |
S(CC(=O)NC1CCCC1)C=2NC(N)=C(NC(=O)C=3SC=CC3)C(=O)N2
| 0.437418 | 2.974182 | 2.874182 | 2.874182 | 1.974182 |
ClC=1C=C2C3=C(NC2=CC1)[C@]4(N(CC3)C(=O)[C@H](C[C@@H]4C(=O)N5CCN(CC5)C(=O)C6CC6)CC(=O)NCC7=CC(=CC=C7)C(F)(F)F)CC
| 0.351919 | 3.019188 | 1.519188 | 2.319188 | 3.519188 |
O1CCN(CCCNC(=O)C=2C(NC(=O)C=3C=CC=CC3)=CC=CC2)CC1
| 0.737465 | 7.37465 | 6.17465 | 6.47465 | 5.77465 |
[C@H]1(C)C2=CCC([C@@]2(C)[C@H]3[C@H]4[C@@H](OC([C@]4(C(O3)(O)C)C)=O)C1)=O
| 0.543292 | 3.53292 | 2.53292 | 1.23292 | 2.23292 |
O(C=1C(NC(=O)C2=NN3C(=C2)C=CC=C3)=CC(OCC)=CC1)CC
| 0.754358 | 6.243584 | 4.943584 | 5.443584 | 6.143584 |
O1CCN(CC1)C=2N=C3N(CCC4=CC=CC=C4)C(=O)C(=NC3=CN2)C=5C=CC(OC)=CC5
| 0.453122 | 5.331221 | 1.531221 | 4.331221 | 3.231221 |
O=C1N(C(=O)C=2C1=CC(=CC2)C(=O)NC3=CC=CN=C3)C
| 0.847122 | 7.771219 | 6.771219 | 6.871219 | 7.171219 |
O=C(NCC=1N(CCC)C=2C(N1)=CC=CC2)CC3=CC=CC=C3
| 0.759262 | 6.992616 | 6.192616 | 6.492616 | 5.792616 |
S1C(N(CCN(C)C)C(=O)C=2SC=CC2)=NC=3C1=CC=4OCCOC4C3
| 0.669919 | 4.799192 | 3.199192 | 4.299192 | 3.899192 |
O(C=1C=C(C2NC(=O)N=C(C2C(=O)C)C3=CC=CC=C3)C=CC1OCC#N)C
| 0.833715 | 5.337151 | 4.137151 | 4.737151 | 6.237151 |
S(=O)(=O)(N[C@@H](CC1=CC=CC=C1)C(OCC(=O)NC2CCCCC2)=O)C=3C(F)=CC=CC3
| 0.558235 | 5.382355 | 3.582355 | 4.982355 | 4.582355 |
S(CC(=O)NCC1=CC=2OCOC2C=C1)C=3N(N=NN3)C
| 0.796756 | 6.567558 | 5.867558 | 5.767558 | 6.267558 |
S(=O)(=O)(NC1=C2O[C@@H]([C@H](CN([C@@H](CO)C)C(=O)C2=CC=C1)C)CN(CC3=CC=CC=C3)C)C4=CC=C(C=C4)C
| 0.414707 | 2.747072 | -0.252928 | 1.447072 | 2.547072 |
ClC=1C(NC(=S)N/N=C/C2=C(Cl)C=CC=C2)=CC=CC1Cl
| 0.461991 | 3.41991 | 3.01991 | 2.41991 | 2.31991 |
BrC=1OC(C=2N=C(ON2)COC=3C(Cl)=CC=CC3)=CC1
| 0.69707 | 5.770698 | 5.070698 | 5.470698 | 5.270698 |
S1C(=C2C(=C1O)C=CC=C2)C=NC=3C=CC(=CC3)C
| 0.672511 | 5.925113 | 5.325113 | 5.025113 | 3.725113 |
O1C(=C(C2=C(N3CCCCC3)N=CN=C12)C(=O)N4CCN(CC4)C=5C(=C(C=CC5)C)C)C
| 0.61961 | 4.596103 | 2.896103 | 2.996103 | 5.296103 |
S1N=NC(C(=O)N(C(C(=O)NC2CCCC2)C3=CC=CN=C3)C4=CC=C(F)C=C4)=C1
| 0.652892 | 5.028915 | 2.728915 | 3.428915 | 3.928915 |
S(=O)(=O)(C1=CC=C(C=C1)C)C=2N=C(OC2SCC(=O)NC=3C=CC(OCC)=CC3)C=4C=CC(F)=CC4
| 0.277289 | 3.472894 | -0.427106 | 1.972894 | 1.372894 |
BrC1=C(NC(=O)CN(C(=O)C2=C3C(=NC(=C2)C4=CC(OC)=C(OC)C=C4)C=CC=C3)C)C=CC=C1
| 0.343988 | 3.639875 | 0.339875 | 2.639875 | 3.739875 |
O=C(NC1=C(OC)C=CC=C1)C(N2CCN(CC2)C/C=C/C3=CC=CC=C3)C
| 0.801319 | 7.81319 | 4.81319 | 6.91319 | 6.51319 |
S(C=1C=2C(N(CC(=O)N3CCOCC3)C1)=CC=CC2)CC(=O)NC4=C(C=CC=C4)C(OCC)=O
| 0.391828 | 3.918275 | 1.018275 | 2.718275 | 3.518275 |
O(C1=CC(C2=CC(=NC(N)=C2C#N)C3=CC=C(NC(=O)C)C=C3)C=CC1=O)CC
| 0.811206 | 7.812058 | 4.612058 | 7.312058 | 6.012058 |
ClC1=CC=C(N2C(O)CN(C2=S)C(=O)C=3C=CC=CC3)C=C1
| 0.858813 | 7.388135 | 5.788135 | 6.588135 | 6.088135 |
S(CC(=O)NC1=C(C=CC=C1)C(F)(F)F)C=2N=C(N)C(=CN2)C#N
| 0.646733 | 5.567329 | 5.167329 | 4.467329 | 4.967329 |
C1(=CC(C=2C=CC(=CC2)CO)=CC(=C1)O)C(C)(C)C
| 0.856472 | 7.764717 | 7.264717 | 7.064717 | 6.164717 |
S1C(N2C(=C(C(O)=C2O)C(=O)C=3OC(=CC3)C)C4=CC(OC)=C(OC)C=C4)=NC(=C1C(OC)=O)C
| 0.283167 | 1.631669 | -1.568331 | -1.168331 | 0.231669 |
ClC1=CC2=C(C=C(N=C2C=C1)C3=NC=CC=C3)C(=O)N4N=CC(=C4)C
| 0.545832 | 4.258322 | 3.658322 | 4.058322 | 4.258322 |
ClC=1C=C(N(C(=O)COC=2C=3C(N(C(=O)C2)C)=CC=CC3)C)C=CC1
| 0.720795 | 7.007949 | 5.107949 | 6.707949 | 6.307949 |
ClC1=C(S(=O)(=O)N)C=C(C=C1)C(OCC(=O)NC=2C=C3N=C(O)NC3=CC2)=O
| 0.448676 | 4.286757 | 2.586757 | 3.786757 | 2.986757 |
ClC1=CC=2N(C(=O)N3CCC(CC3)C(=O)NC4CCCCCC4)CC(OC2C=C1)C
| 0.693144 | 8.431438 | 4.131438 | 5.931438 | 5.331438 |
S=1(O)(O)=CC(N(C)C(=O)COC(=O)C2=CC(OC)=C(OCC(=O)NC=3C=CC(OC)=CC3)C=C2)CC1
| 0.317819 | 2.578193 | -0.021807 | 2.278193 | 1.478193 |
S1(=O)(=O)N=C(NC2=CC(=CC=C2)C(OC)=O)C=3C1=CC=CC3
| 0.856999 | 8.369994 | 6.969994 | 6.869994 | 6.069994 |
ClC(Cl)C(SC1=CC=C(C=C1)C)=C(N(=O)=O)C2=NC=3C(N2)=CC=CC3
| 0.271763 | 1.817634 | 1.217634 | 0.917634 | -0.182366 |
BrC1=CC(S(=O)(=O)NCC2=CC=CC=C2)=C(OC)C=C1C
| 0.879288 | 6.692876 | 6.992876 | 6.792876 | 6.792876 |
ClC1=CC=C(CNC(=O)C2=NOC(C=3C(OC)=CC=CC3)=C2)C=C1
| 0.762553 | 7.225535 | 5.725535 | 7.225535 | 6.725535 |
O1CC=2C(=NC(=CC2C3=CC=CC=C3)C=4C=C5NC(=O)COC5=CC4)C6=C1C=CC(=C6)C
| 0.457614 | 7.776139 | 2.176139 | 5.476139 | 5.476139 |
O1C=2C=3C(=C(CC(=O)NCCCN4CCCC4=O)C(OC3C=C(C2C(=C1)C)C)=O)C
| 0.497817 | 4.578175 | 1.978175 | 4.178175 | 4.378175 |
ClC=1C=CC(C2=NC3(NC2=O)CCCC3)=CC1
| 0.815366 | 6.753659 | 6.553659 | 6.153659 | 5.053659 |
S(CC(=O)C1=C(N(C(=C1)C)C2=CC=3OCOC3C=C2)C)C=4N=C(NN4)N
| 0.52384 | 4.238396 | 3.638396 | 3.438396 | 3.038396 |
S(=O)(=O)(N(C)C)C=1C(=CC=C(NC(=O)COC(=O)/C(/C=2SC=CC2)=C/C=3SC=CC3)C1)C
| 0.379249 | 3.692487 | 0.192487 | 3.492487 | 1.392487 |
S(O)(O)(=NC=1C=C(OC)C=CC1)=C2C(N(C(=O)N(C2=O)C)C)=C
| 0.631858 | 2.91858 | 3.41858 | 3.71858 | 3.41858 |
S(CC(=O)NC1=CC=C(NC(=O)C)C=C1)C=2SC(NC(=O)CC3=CC=C(F)C=C3)=NN2
| 0.350775 | 3.807748 | 1.507748 | 3.107748 | 3.007748 |
S1C(NC(=O)C2CC2)=NN=C1SCC(=O)NC=3C=CC=CC3
| 0.626531 | 5.265315 | 3.765315 | 4.865315 | 4.465315 |
ClC1=CC=C(COCCNC(=O)C=2NN=CN2)C=C1
| 0.784129 | 6.34129 | 4.84129 | 4.84129 | 5.24129 |
O1C(C=2C=CC=CC2)=C(O)C(O)=C1N
| 0.643071 | 4.030713 | 3.430713 | 3.230713 | 3.730713 |
O(C1CCN(CC1)CC2=CN(N=C2)C)C=3C=CC(C(=O)N4CCCC4)=CC3
| 0.814253 | 7.142528 | 6.242528 | 7.442528 | 6.842528 |
O=C(N1CCCCC1)C(C2=NC(=N)C3=C2C=CC=C3)C#N
| 0.898244 | 7.08244 | 7.58244 | 7.38244 | 5.98244 |
O=C(N(C(C=1NC=2C(N1)=CC=CC2)C3=CC=CC=C3)C4=CC=CC=C4)C5=NC=C(N=C5)C
| 0.430166 | 3.90166 | 0.30166 | 2.50166 | 2.60166 |
BrC=1C(O)=C(CNC2=CC3=C(N=C2)C=CC=C3)C=C(Br)C1
| 0.635941 | 5.559413 | 4.559413 | 4.559413 | 5.259413 |
ClC1=CN2C(=C(N=C2C=C1)C)C(=O)N/N=C/C=3C=CC(OCC=C)=CC3
| 0.410191 | 3.101909 | 0.601909 | 2.601909 | 2.401909 |
BrC=1SC(C(=O)N/N=C(\C2=CC=CN=C2)/C)=CC1
| 0.696784 | 5.367836 | 4.867836 | 4.167836 | 4.167836 |
S(=O)(=O)(N1CCN(CC1)CC=2OC3=C(N2)C=CC(=C3)C)C4=CC=CC=C4
| 0.705316 | 5.953165 | 4.653165 | 5.953165 | 6.153165 |
BrC1=CC=C(CSCC(=O)NC=2C=CC(S(=O)(=O)NC3=C(C=CC=C3)C)=CC2)C=C1
| 0.428283 | 4.682829 | 1.282829 | 4.682829 | 3.582829 |
O=C(NCCNC(=O)C)C=1C=CC(N2C(=CC=C2C)C)=CC1
| 0.829061 | 6.790614 | 5.590614 | 6.290614 | 5.790614 |
O1C=2C=C3CC(C(CC=4C(C3=C(OC)C2OC1)=C(OC)C(OC)=C(OC)C4)C)C
| 0.753908 | 5.939078 | 4.139078 | 3.639078 | 4.439078 |
O(C(=O)C1(CCCN(C1)CC=2C=CC(NC(=O)C)=CC2)CC=3C(=CC=CC3)C)CC
| 0.69256 | 6.0256 | 4.1256 | 5.5256 | 4.7256 |
FC1=C(NC(=O)COC(=O)C2=C(N(C3CC3)C(=C2)C)C)C=CC=C1
| 0.855145 | 7.651448 | 7.051448 | 7.351448 | 7.151448 |
S(=O)(=O)(NNC(=O)CCC(=O)NC=1C=CC=CC1)C=2C(N(=O)=O)=CC=CC2
| 0.455828 | 3.758276 | 2.858276 | 3.558276 | 3.858276 |
ClC12CC3(CC(C1)CC(C3)C2)C(=O)N(CC(=O)NC=4C=C(OC)C=CC4)C
| 0.780164 | 6.701645 | 5.501645 | 7.001645 | 6.701645 |
FC(F)(F)C1=CC(N(=O)=O)=C(N2CCN(C(CC)C=3N(N=NN3)C4=CC=5OCCOC5C=C4)CC2)C=C1
| 0.355971 | 4.059708 | 0.759708 | 3.359708 | 2.459708 |
ClC=1N=C(C=2C=C(OC)C(OC)=CC2)C=C(N1)C3=CC=CC=C3
| 0.662938 | 5.529379 | 4.529379 | 5.229379 | 4.629379 |
O=C(NCC(N1CCC=2C1=CC=CC2)C3=CC=CN=C3)C(=O)NC=4C=C(OC)C(OC)=CC4
| 0.542381 | 5.323806 | 2.523806 | 4.923806 | 4.323806 |
O(C1CCN(CC1)CC2=CN(N=C2)C)C=3C=C(C(=O)NC4CC4)C=CC3OC
| 0.793751 | 6.737506 | 4.637506 | 6.337506 | 5.837506 |
FC(F)(F)C=1NC(C(=O)N(CC2CCNCC2)C(OC(C)(C)C)=O)=C(N1)C=3C=CC=CC3
| 0.714747 | 5.447474 | 2.647474 | 4.647474 | 4.147474 |
S(=O)(=O)(NC1=NOC(=C1)C)C2=CC=C(NC(=O)NC3=CC=CC=C3)C=C2
| 0.634897 | 6.448968 | 3.648968 | 6.448968 | 5.348968 |
O=C(NN=CC1=C(O)C=CC=C1)C=2N(N=C(C(C)(C)C)C2)C3=CC=CC=C3
| 0.549242 | 5.492421 | 2.292421 | 4.492421 | 4.392421 |
S=1(O)(O)=CC(N(CC(C)C)C(=O)COC(=O)/C=C/C2=CC=CC=C2)CC1
| 0.432119 | 2.92119 | 2.52119 | 2.32119 | 0.52119 |
FC1=CC=C(OCCOC=2C=3N(C(N(CC4=CC=C(OC)C=C4)C=O)=C(N3)CC)C=CC2)C=C1
| 0.239036 | 1.890363 | -0.709637 | 2.390363 | 0.790363 |
S(=O)(=O)(C(C=1N=C(O)N(C1CC)C2=CC=C(C=C2)C)C)C3=CC=C(C=C3)C
| 0.712092 | 6.520924 | 5.620924 | 5.620924 | 4.720924 |
S(=O)(=O)(C=1C(N)=C(SC1NC2=C(OC)C=CC=C2)C(=O)C3=CC=4OCOC4C=C3)C5=CC=CC=C5
| 0.33955 | 2.595504 | 0.095504 | 1.895504 | 2.495504 |
S=1(O)(O)=CC(N(C(CC)C)C(=O)COC(=O)C2=CN(C=3N=C(C=CC3C2=O)C)CC)CC1
| 0.478046 | 4.380462 | 2.080462 | 3.480462 | 2.180462 |
S=C1N([C@H](CN2C(CCC2)CN3[C@H](CNC3=S)CC=4C=CC(O)=CC4)CC=5C=CC(O)=CC5)C[C@@H](N1CCC6=CC=CC=C6)CC7=CC=CC=C7
| 0.135754 | 0.657536 | -2.242464 | 0.257536 | 0.357536 |
N=1C(=NC(=NC1NC2=CC=CC=C2)NC3=CC=CC=C3)N/N=C/C4=C(O)C(I)=CC(I)=C4
| 0.115391 | 2.253909 | -1.646091 | 0.853909 | -0.546091 |
S1C(C(=O)NCC(=O)N(C(C(=O)NCC2OCCC2)C3=CC(OC)=C(OC)C=C3)C=4C(=CC=CC4)C)=CC=C1
| 0.374856 | 2.748559 | -0.551441 | 2.048559 | 1.848559 |
S(=O)(=O)(N(CC)CC)C=1C=CC(=CC1)C(O)=O
| 0.865162 | 5.551624 | 5.751624 | 5.451624 | 5.151624 |
O=C1N(C(=O)NC12CCCC2)CC(=O)N(CC(=O)NC=3C=C(OCC)C(OCC)=CC3)C
| 0.558304 | 4.283042 | 2.683042 | 4.783042 | 3.283042 |
S(=O)(=O)(N1CCC(CC1)C(=O)N2CCN(CC2)C=3C(OC)=CC=CC3)C4=CC=C(OC)C=C4
| 0.641388 | 5.213882 | 3.413882 | 4.713882 | 4.513882 |
O=C(N1CCN(CC1)CC2=CC=3OCOC3C=C2)CCC
| 0.848625 | 6.586251 | 6.786251 | 6.286251 | 5.886251 |
C1=C[N+](C[N+]2=CC=C(C(C)(C)C)C=C2)=CC=C1C(C)(C)C
| 0.747147 | 5.571466 | 4.071466 | 5.171466 | 4.471466 |
OC1=NC(=NC=2N(N=CC21)C)NCC
| 0.725958 | 3.959576 | 3.859576 | 3.859576 | 3.759576 |
O1C(C=2N(C=3C(=C(C=CC3)C)C)C(=O)C4=C(N2)C=CC=C4)=CC=C1
| 0.554886 | 4.648865 | 5.548865 | 2.448865 | 2.948865 |
S1C2=NC=NC(OCC(=O)NC3CCCC=4C3=CC=CC4)=C2C(C5=CC=CC=C5)=C1
| 0.501913 | 5.41913 | 2.91913 | 3.11913 | 4.81913 |
ClC1=CC(N2CCN(CC2)C(=O)C3=C(N=C(SC)N=C3)C)=C(C=C1)C
| 0.606363 | 4.063627 | 1.763627 | 2.763627 | 2.963627 |
N1=C(N2N=NC(=C2)CCCC)N=C(C=3N=CN([C@@H]4O[C@@H]([C@H]([C@H]4O)O)CO)C31)NC
| 0.400913 | 3.009128 | -0.190872 | 1.609128 | 2.109128 |
N1(C=2C(C(C(C=3C=CC(N)=CC3)C)=C1)=CC=CC2)C
| 0.686732 | 6.067315 | 5.367315 | 5.167315 | 4.567315 |
S(=O)(=O)(CCC(=O)NC1=NOC(=C1)C)C2=CC=C(F)C=C2
| 0.852038 | 7.420377 | 7.120377 | 6.820377 | 7.020377 |
O=C(NC1CC2N(C(C1)CCC2)CC3=CC=CC=C3)C4=CC(OC)=C(OC)C(OC)=C4
| 0.727308 | 6.57308 | 3.47308 | 5.67308 | 4.97308 |
FC1=CC=C(N2C(=O)C(N(CC3=CC=C(C=C3)C)C2=O)CC(=O)NC4=CC=C(C=C4)C(OCC)=O)C=C1
| 0.355865 | 3.458651 | 0.558651 | 2.758651 | 2.658651 |
FC(F)(F)CNC(=O)CN1CCN(CC1)CC2=CC=3OCOC3C=C2
| 0.856668 | 7.266681 | 7.166681 | 6.866681 | 7.166681 |
O(C=1C=CC(NC=2N3C(N=C(C2)C)=NN=C3)=CC1)CC
| 0.788265 | 6.582654 | 5.882654 | 5.582654 | 5.082654 |
S(=O)(=O)(NC1=C(C=CC=C1)C(OC)=O)C=2C=CC(NC(=O)C)=CC2
| 0.806976 | 7.769761 | 6.469761 | 7.069761 | 4.769761 |
S1C(=CC=C1)/C=N/NC(=O)CN2N=NN=C2N
| 0.560038 | 3.600383 | 2.200383 | 2.700383 | 2.300383 |
ClC1=CC(NC(=S)N2CC(CC2)C3=CC=C(C=C3)C)=CC=C1
| 0.793503 | 7.635025 | 6.735025 | 6.635025 | 6.535025 |
S(=O)(=O)(NC1=C(C=CC2=NSN=C12)C)C3=CC(OC)=C(OC)C=C3
| 0.747608 | 5.476077 | 5.276077 | 5.476077 | 4.376077 |
S1C(C(N(C2CC2)C(=O)C=3N=NSC3)C(=O)NCC4=CC=C(OC)C=C4)=CC=C1
| 0.595279 | 4.052792 | 2.152792 | 3.852792 | 2.952792 |
ClC1=CC(NC(OCC2(COC2)CC)=O)=CC=C1
| 0.912135 | 6.421348 | 6.521348 | 5.921348 | 5.921348 |
BrC=1C=C2C(NC=C2/C=N/NC(=O)C3CC3)=CC1
| 0.6647 | 4.847002 | 4.347002 | 4.347002 | 3.947002 |
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