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
⌀ |
|---|---|---|---|---|---|
ClC1=C2C(N=CC=C2)=C(O)C(=C1)CN3CC=4C(CC3)=CC=CC4
| 0.768914 | 7.689144 | 6.389144 | 6.689144 | 6.989144 |
O=C(NCCCOC)C=1C2=NC=3C(N=C2N(/N=C/C4=NC=CC=C4)C1N)=CC=CC3
| 0.36052 | 2.505203 | -0.194797 | 2.005203 | 1.905203 |
S(=O)(=O)(N(C1CCCCC1)CC)C2=CC=C(S(=O)(=O)NCC3=CC=NC=C3)C=C2
| 0.684933 | 6.049333 | 3.349333 | 6.449333 | 5.349333 |
O1N=C(C2=C1CCC(C2)C(C)(C)C)C(=O)NC3=CN=CC=C3
| 0.921568 | 8.415682 | 7.115682 | 8.315682 | 7.515682 |
S(C=1N(CC=2OC=CC2)C(=O)C=3C(N1)=CC(=CC3)C(OC)=O)CC(=O)N(C=4C=C(C=CC4)C)CC
| 0.206272 | 1.462719 | -1.537281 | 1.662719 | 1.062719 |
O=C(C=1C=CC(=CC1)NCCCC)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
| 0.096286 | -2.337142 | -4.737142 | -2.637142 | -2.937142 |
S1C=2N(N=C1N3CCC(CC3)C(=O)NCC4=CN=CC=C4)C(=O)C=C(N2)C
| 0.730726 | 6.007262 | 3.507262 | 6.507262 | 5.707262 |
S(C=1N(CCCC(=O)NCC=2OC=CC2)C(=O)C=3C(N1)=CC=CC3)CC(=O)NC=4NN=C(C4)C
| 0.234593 | 3.045933 | -0.354067 | 1.345933 | 1.745933 |
BrC1=CC(S(=O)(=O)N2CCN(CC2)C(=O)C=3OC=CC3)=C4N(CCC4=C1)C(=O)C
| 0.668648 | 6.286479 | 2.686479 | 4.186479 | 3.886479 |
C(NC1CCCCC1)(N(CCC=2C=CC(SC(C(=O)O)(C)C)=CC2)CCCCC3CCCCC3)=O
| 0.232696 | 2.026963 | -1.373037 | 1.526963 | 1.426963 |
OC(C1=CC=C(N(=O)=O)C=C1)C(/N=C/C=2C=CC(OC)=CC2)CO
| 0.459431 | 2.794308 | 1.794308 | 2.694308 | 2.494308 |
OC=1N(N=CC2=CC(O)=C(O)C=C2)C(N=C3C1C=CC=C3)=CCC
| 0.594811 | 5.248112 | 5.048112 | 4.748112 | 3.948112 |
ClC=1C=CC(C(=O)COC(=O)C2N(CC(O)C2)C(OC(C)(C)C)=O)=CC1
| 0.633669 | 5.236691 | 4.736691 | 4.136691 | 3.036691 |
O=C1N(C=C(C=2C1=CC(OC)=C(OC)C2)C(=O)N3CC(CCC3)C(OCC)=O)C
| 0.710976 | 5.109764 | 2.709764 | 2.509764 | 4.809764 |
O1C(C(NCC2=CC=CC=C2)(CC=C)C)=CC=C1
| 0.776782 | 5.067821 | 4.867821 | 5.167821 | 4.767821 |
OC1(C=2C(N(C1=O)CN3CCOCC3)=CC=CC2)CC(=O)C=4C=CC(=CC4)C(C)C
| 0.744597 | 7.245969 | 5.945969 | 6.645969 | 5.545969 |
FC1=C(C(=O)C=2C=3C(N(C2)CC(OCC)=O)=CC=CC3)C=CC=C1
| 0.532066 | 4.920655 | 4.320655 | 3.720655 | 3.020655 |
ClC=1C=C2C3=NC=4C(N=C3N(C2=CC1)CC)=CC=CC4
| 0.517259 | 3.872592 | 4.572592 | 4.072592 | 2.972592 |
O1C(CN2C(=C(C(=C2/N=C/N(C)C)C#N)C3=CC=CC=C3)C4=CC=CC=C4)=CC=C1
| 0.317866 | 1.778662 | -1.021338 | -0.921338 | 0.878662 |
S(=O)(=O)(NC1=C(OC)C=CC=C1)C=2C=C(C=CC2)C(OCC(=O)NC3=NOC(=C3)C)=O
| 0.50494 | 5.849396 | 2.849396 | 5.049396 | 5.649396 |
S(=O)(=O)(N1CCN(CC1)CC(=O)NC2=CC=3OCOC3C=C2)C4=CC=C(C=C4)C(C)C
| 0.735087 | 7.050872 | 4.950872 | 6.650872 | 6.450872 |
S(C1=C(NC(=O)C2=NOC3=C2CCC3)C=CC=C1)C
| 0.873589 | 8.035889 | 6.935889 | 6.535889 | 6.535889 |
BrC=1N(C2=C(N(C(=O)N(C2=O)CC=C)C)N1)CC=3C(Cl)=CC=CC3
| 0.491343 | 3.013433 | 2.413433 | 2.213433 | 2.513433 |
S1C(=NC=2C1=CC=CC2)C3=CC(O)=C(OC)C=C3
| 0.761159 | 6.211592 | 5.611592 | 5.211592 | 5.211592 |
N1(N=NN=C1NCC2=CC=CN=C2)CCCC
| 0.816615 | 5.566146 | 4.866146 | 5.266146 | 5.466146 |
S(=O)(=O)(N1C(CCCC1)C(=O)N2CCCCC2)C3=CC=CC=C3
| 0.850469 | 6.804688 | 7.504688 | 6.704688 | 5.504688 |
ClC1=C(N2CCNCC2)C=CC=C1Cl
| 0.797861 | 4.678614 | 4.778614 | 4.178614 | 4.478614 |
S=C1N(C(=O)C2=C(N1)C=C(C=C2)C(=O)NCCCN3C(=O)CCC3)CC=4OC=CC4
| 0.446501 | 3.765006 | 1.465006 | 4.165006 | 3.265006 |
N1(C2(N=C(N=C1N)N)CCCCC2)C=3C=C(C=CC3)C
| 0.820537 | 7.305365 | 8.505365 | 7.005365 | 5.405365 |
S=C1N2NC(=NC2=C3C(=N1)C=CC=C3)C=4C=CC=CC4
| 0.540995 | 4.609952 | 4.209952 | 4.109952 | 3.909952 |
S(=O)(=O)(N1CCC(CC1)C(=O)N2CCN(CC2)CC3=CC=4OCOC4C=C3)C=5NC=NC5
| 0.704325 | 6.943251 | 4.243251 | 5.443251 | 5.443251 |
OC=1N(C=C2C1C(C(=O)NC3CCN(CC3)C(OCC)=O)=CC=C2)CC4=CN=CC=C4
| 0.658493 | 5.884929 | 3.084929 | 4.884929 | 5.684929 |
S1C2=NC(=NC(SCC(=O)NCC=3OC=CC3)=C2C(=C1C)C)C4CC4
| 0.518306 | 4.283058 | 3.283058 | 3.383058 | 2.683058 |
FC(F)(F)C=1C=C(NC(=O)NC2=NOC(=C2)C)C=CC1
| 0.884673 | 8.64673 | 7.84673 | 7.34673 | 7.74673 |
S1C(SCC(=O)C2=C(N(C(=C2)C)C(COC)C)C)=NN=C1NC3=C(F)C=CC=C3
| 0.376632 | 3.366324 | 0.866324 | 2.066324 | 2.266324 |
S(=O)(=O)(NC1=CC=C(C=2SC=3N=CC=CC3N2)C=C1)C=4SC=CC4
| 0.581237 | 5.412373 | 3.112373 | 4.912373 | 5.012373 |
O(C1=CC=C(CNC=2N(N=C(N2)C3=CC=CN=C3)C(=O)CC)C=C1)C
| 0.744432 | 6.84432 | 4.54432 | 6.04432 | 6.24432 |
S(=O)(=O)(NC1=CC=2N=C(OC2C=C1)C=3C=CC=CC3)C4=CC=CC=C4
| 0.595633 | 6.156329 | 5.256329 | 5.856329 | 5.956329 |
O=C(NC(=O)COC(=O)C=1C=CN=CC1)C2CCCCC2
| 0.848487 | 7.58487 | 6.68487 | 6.38487 | 6.78487 |
S\1C(CCC)C(=O)N(CC2=CC=C(OC)C=C2)/C1=N\N=C\C=3C=CC(OC)=CC3
| 0.478862 | 3.388616 | 0.488616 | 2.988616 | 2.688616 |
S(C=1N=C(C=2C=CC=CC2)C=C(O)N1)CC=3ON=C(N3)C4=CC(OC)=C(OC)C=C4
| 0.346349 | 4.16349 | 1.06349 | 3.06349 | 2.66349 |
S(C=1C2=NC=CC=C2C=CC1)CC=3C=CC(C(=O)N/N=C(/C=4C=C(OC)C(OC)=CC4)\C)=CC3
| 0.202782 | 3.227819 | -0.072181 | 2.327819 | 0.927819 |
O=C(NC1CCN(C2=NC(=CC(=C2C#N)C)C)CC1)C(NC(=O)C)CC3=CC(OC)=CC(OC)=C3
| 0.597192 | 5.471917 | 2.271917 | 5.071917 | 3.971917 |
S1C2=C(CCC2)C=3C1=NC(SCC4=CC=CC=C4)=NC3NCCOC
| 0.375527 | 2.755269 | 2.355269 | 1.855269 | 1.355269 |
ClC1=C(C2=NC(SCC(=O)NC=3SC(=C(C3C#N)C)C(OCC)=O)=NN2)C=CC(Cl)=C1
| 0.351572 | 2.915722 | -0.184278 | 2.415722 | 1.815722 |
O1C(C=2N(CCC3=CC(OCC)=C(OCC)C=C3)C(=O)C4=C(N2)C=CC=C4)=CC=C1
| 0.425958 | 4.359577 | 1.859577 | 2.659577 | 2.359577 |
O1N=C(CC12N(C=3C(C2(C)C)=CC=CC3)C)C
| 0.684272 | 4.342721 | 4.942721 | 4.542721 | 3.642721 |
S1C2=C(CCC2)C=3C1=NC(SC)=NC3N4N=CC(=C4N)C(OCC)=O
| 0.425386 | 2.353858 | 0.353858 | 2.653858 | 1.453858 |
S1C=2N(C(=O)C(N2)(NC3=NC=CC=C3)C(F)(F)F)CC1
| 0.903152 | 6.631519 | 6.731519 | 6.931519 | 6.031519 |
S1C(C(N(C1=S)C2=CC=C(OC)C=C2)=N)C(=O)NCC=3OC=CC3
| 0.797565 | 5.475646 | 4.775646 | 4.575646 | 5.675646 |
ON=C(N)C1=NC(N2CCCCC2)=NC(N3CCCCC3)=N1
| 0.370588 | 2.405879 | 0.405879 | 2.505879 | 1.405879 |
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)C)C=3N(C=4C(N3)=CC=CC4)CC(=O)N5CCCCC5
| 0.45085 | 3.608501 | 1.008501 | 3.608501 | 3.408501 |
S(C=1N=C(C=2C=CC=CC2)C=C(O)N1)CC(=O)N3C(CCCC3)C
| 0.681122 | 6.411217 | 5.011217 | 5.711217 | 5.211217 |
S1C(C=2N=C(ON2)C3CN(CCC3)C(=O)NC4CCCCC4)=CC=C1
| 0.89725 | 8.872496 | 5.872496 | 7.372496 | 7.372496 |
S(C=1N2C(=NN1)C=CC=C2)CCC(=O)NC=3C=CC(=CC3)C
| 0.735247 | 6.652472 | 5.552472 | 5.452472 | 6.752472 |
O(C1=C(NC(=O)CN2C=CC=C2)C=C(OC)C=C1)C
| 0.895758 | 6.35758 | 6.05758 | 5.95758 | 5.65758 |
S(C=1N(C(=NN1)CCC)CC2OCCC2)CC(=O)N3CC(CCC3)C
| 0.694594 | 5.045944 | 5.145944 | 4.545944 | 4.445944 |
O1C23C(CC4(N(C2)C(=O)CC)CCCCC4)CC1C=C3
| 0.688385 | 4.78385 | 5.38385 | 5.58385 | 3.68385 |
S1C(=C(C(=C1NC(=O)CSC2=NC(=CC(=N2)C)C)C#N)C)C(OCC)=O
| 0.458414 | 2.684144 | 1.784144 | 2.384144 | 2.484144 |
C=12C(=C(C=3C(C1C)=CC=CC3)C)C=CC=4C2=CC=CC4
| 0.276865 | 4.168652 | 2.568652 | 2.368652 | 2.368652 |
O(N1C2=C(C(=C1C)C(OCC)=O)C3=NO[N+](O)=C3C=C2)CC4=CC=CC=C4
| 0.42974 | 4.097399 | 2.597399 | 2.397399 | 2.297399 |
S(C=1SC(=NN1)C)CC2=NC(=NC(=N2)N)NC=3C=CC=CC3
| 0.687874 | 6.578737 | 5.278737 | 5.678737 | 5.478737 |
N(C=1C(=C(N=CC1)N(C)C)C#N)(CC2=CC=CC=C2)CC3=CC=CC=C3
| 0.672378 | 4.723779 | 4.523779 | 4.023779 | 4.123779 |
O=C1N(CC2=C(C=CC(N)=C2)C)CCC1
| 0.745189 | 4.551891 | 4.251891 | 4.551891 | 4.251891 |
O1C=2N=C(N)C=3C(C2CC1C4=CC=CC=C4)=C(C(=NC3N)N5CCCCC5)C#N
| 0.694055 | 7.240553 | 4.840553 | 3.940553 | 5.140553 |
OC1=C(C(NC=2N=CC=CC2)C=3N=CC=CC3)C=CC=4C1=NC=CC4
| 0.593749 | 5.03749 | 5.23749 | 4.23749 | 4.23749 |
C=1(C=C2C(=CC1)NC3=C2C=CC(=C3)C(C)C(O)=O)Cl
| 0.736404 | 6.26404 | 5.86404 | 5.86404 | 4.96404 |
O(CC(CCCC)CC)C(=O)C=1C=CC(N(C)C)=CC1
| 0.669218 | 3.992183 | 3.292183 | 3.592183 | 3.692183 |
S(C=1N(CC)C(=NN1)C=2SC=CC2)CC(=O)NC(=O)NCC=3OC=CC3
| 0.600597 | 4.805975 | 2.705975 | 3.805975 | 3.605975 |
S1C(N(C(=O)C2=CC(OC)=CC=C2)C)=NN=C1C=3C=CN=CC3
| 0.737233 | 6.372329 | 3.472329 | 5.472329 | 5.872329 |
O=C(NCC=1OC=CC1)C23CC4CC(C2)CC(C3)C4
| 0.905895 | 6.85895 | 7.25895 | 7.25895 | 6.35895 |
ClC=1C=C(C(OCC(OC(C(=O)N(C)C)C)=O)=CC1)C
| 0.780916 | 5.509165 | 5.209165 | 5.109165 | 4.409165 |
ClC=1C=CC(C=2OC(=NN2)CSC=3N(C(=NN3)C4=C(OC=C4)C)C)=CC1
| 0.469664 | 4.596635 | 1.496635 | 4.096635 | 4.396635 |
ClC1=CC(NC(=O)N2C3(N(CC2)C(=O)C4=C3C=CC=C4)C5=CC=CC=C5)=CC=C1
| 0.682313 | 5.923126 | 4.823126 | 6.323126 | 6.023126 |
S(C=1N(C2=CC=C(C=C2)C)C(=NN1)C=3SC=CC3)CC(=O)NC=4C=C5OCOC5=CC4
| 0.426756 | 4.367559 | 1.067559 | 2.967559 | 2.167559 |
O=C1N(C2CCCCC2)C(=O)CC(N3CCN(CC3)C4=CC=CC=C4)=N1
| 0.81941 | 8.594103 | 5.194103 | 6.594103 | 5.894103 |
S1SC(=S)C2=C1C(N(C=3C2=CC=C(C3)C)C(=O)CSC=4N(C=NN4)C)(C)C
| 0.329185 | 1.891848 | -0.608152 | -0.208152 | 0.991848 |
S(CC(=O)C1(OC(=O)C2(C1)C(OC(C2)(C)C)=O)C)C=3SC=4C(N3)=CC=CC4
| 0.438033 | 3.88033 | 2.98033 | 3.18033 | 2.48033 |
S1C(N2CC(CCC2)C(=O)NC3CCN(CC3)CC4=CC=CC=C4)=NN=C1N5C=CC=C5
| 0.6241 | 6.440998 | 4.140998 | 5.540998 | 5.540998 |
BrC=1C(O)=C(C=NN2C(=NN=C2C)C)C=C(Br)C1
| 0.822695 | 6.426955 | 6.126955 | 5.126955 | 5.326955 |
S(=O)(=O)(NCCN1CCOCC1)C=2C=C(C(=CC2)C)C
| 0.877825 | 7.478248 | 6.378248 | 6.078248 | 5.978248 |
O1C(CCC1)CNC=2N=CN=C3N(N=CC23)C4=CC=CC=C4
| 0.800435 | 7.304353 | 6.504353 | 6.704353 | 6.004353 |
S(CC1=NC=2C(N=C1C)=CC=CC2)C=3SC=NN3
| 0.686932 | 4.369324 | 4.469324 | 4.269324 | 4.569324 |
O1N=C(N=C1C2CCCN(C2)C(=O)CCCCC)C=3C=CC(OC)=CC3
| 0.699856 | 5.598556 | 4.798556 | 5.498556 | 5.398556 |
N(C=1C=CC(NC(CC)C)=CC1)C(CC)C
| 0.753656 | 4.636559 | 4.336559 | 3.736559 | 3.636559 |
S1C2=C(CCC2)C=3C1=NC(SCC4=CC=CC=C4)=NC3NC(CO)C
| 0.500634 | 3.906336 | 4.006336 | 3.706336 | 2.806336 |
S1C=2C(N=C1COC(=O)CC=3N=C4SC=CN4C3)=CC=CC2
| 0.539162 | 4.491623 | 3.391623 | 3.391623 | 3.091623 |
O1C(=NC(=C1C)CN2CCC(CC2)C(=O)NCCC3=CCCCC3)C4=C(C=CC=C4)C
| 0.626197 | 6.56197 | 4.66197 | 6.66197 | 5.46197 |
O1C=2C(C(NC(=O)C)=C1C(=O)NC=3C=C(OC)C=CC3)=CC=CC2
| 0.767371 | 7.573707 | 6.973707 | 6.773707 | 5.773707 |
C1(=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)O)I)I)CC(O)=O
| 0.489304 | 2.493044 | 2.293044 | 1.793044 | 1.393044 |
S=1(O)(O)=C(C=2C=C(OC)C(OC)=CC2)CC(=O)N=C3C1C=CC=C3
| 0.832936 | 7.029356 | 6.729356 | 6.729356 | 5.629356 |
S(C1=NC=2NC3=C(C2N=N1)C=C(OC)C=C3)CC=4OC(=NN4)C=5C=CC(=CC5)C
| 0.435576 | 5.255758 | 2.555758 | 4.955758 | 3.655758 |
S1C2C(N=C(SC)N(C2=O)CC)=CC1C
| 0.70438 | 2.543799 | 2.943799 | 3.543799 | 2.543799 |
O=C1N(C(C(CC1)C(=O)NC2=NC=CC=C2)C3=CC(OC)=C(OC)C=C3)C4=CC=C(OC)C=C4
| 0.566399 | 3.963988 | 1.863988 | 2.863988 | 3.563988 |
O1CCN(C2=NC(N3CCOCC3)=NC(=N2)NC=4C=CC(=CC4)C)CC1
| 0.885303 | 8.153032 | 5.153032 | 8.153032 | 7.353032 |
O1C=2C(C=C1C(OCCCN(C)C)=O)=CC=CC2
| 0.60124 | 3.712404 | 2.912404 | 2.912404 | 3.212404 |
S1C=2C(N=C1S/C(=C/C=3NC=CC3)/C#N)=CC=CC2
| 0.576264 | 3.162642 | 2.962642 | 3.262642 | 3.362642 |
O=C1NC(=O)N(C=2N=CN(C21)CCCC3=CC=CC=C3)C
| 0.778194 | 6.281938 | 6.081938 | 6.181938 | 5.581938 |
S(C=1N(C(=NN1)COC2=CC=CC=C2)C3=CC=CC=C3)CC(=O)C=4C=CC=CC4
| 0.312887 | 2.828867 | 1.728867 | 1.628867 | 1.128867 |
S1C2=C(CC(OC2)(CC)C)C3=C1N4C(N(C3=O)C)=NN=C4SCCC5=CC=CC=C5
| 0.435008 | 3.75008 | 1.45008 | 2.05008 | 2.45008 |
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