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
⌀ |
|---|---|---|---|---|---|
[C@]123C=4C(=C(OC)C=CC4CN(CC1)C)O[C@H]2C[C@H](C=C3)O
| 0.800524 | 5.905243 | 5.405243 | 6.205243 | 4.805243 |
O1CCN(C=2N=C(N3CCCCC3)N=C(N2)C#N)CC1
| 0.779735 | 4.897351 | 3.997351 | 5.197351 | 4.397351 |
S(=O)(=O)(NC1CCN(C=2SC=C(N2)C3=CC=C(C=C3)C)CC1)C=4C=C5OCCOC5=CC4
| 0.609113 | 6.891128 | 4.591128 | 5.891128 | 5.091128 |
S(=O)(=O)(N1CC(CCC1)C(OCC)=O)C=2C=3C(C(OC)=CC2)=CC=CC3
| 0.7494 | 6.394004 | 5.594004 | 5.194004 | 5.894004 |
S(C=1N(CCC2=CC=CC=C2)C(=NN1)CC=3N(C=CC3)C)CC(=O)NC4=C(OC)C=C(OC)C=C4
| 0.316801 | 2.66801 | -0.53199 | 2.16801 | 1.96801 |
O=C(N1C(=NN=C1)N)CCC2=CC=CC=C2
| 0.83426 | 6.442597 | 5.742597 | 5.642597 | 6.242597 |
C=1C=CC=C(C1C(O)=O)OC(C)=O
| 0.550122 | 2.801218 | 1.401218 | 1.601218 | 2.201218 |
O=C1CC(C=C2N=C(C(C(C21)C3=CC(OC)=C(O)C=C3)C#N)C)(C)C
| 0.892935 | 6.529348 | 6.329348 | 4.929348 | 6.229348 |
FC1=C(N2CCN(CC2)C(=O)COC3=CC=C(F)C=C3)C=CC(=C1)C(=O)CC
| 0.712956 | 6.92956 | 4.22956 | 6.32956 | 6.32956 |
OC1=NC(=NC2=C1C=CC=C2)C=3C=CN=CC3
| 0.687759 | 5.877586 | 5.277586 | 5.077586 | 4.477586 |
O[C@@H]1[C@H]2[C@H]([C@H]3[C@](C1)([C@H](CC3)C(=O)C)C)CC(=C4[C@@]2(CCC(=O)C4)C)C
| 0.729179 | 6.591786 | 6.691786 | 3.591786 | 4.991786 |
ClC=1C2=C(SC1C(=O)NCCCN3C=CN=C3)C=C(OC)C=C2
| 0.691903 | 5.719027 | 4.519027 | 5.019027 | 4.119027 |
C=1C=CC=C2C1C3=C(N4C(C5=C3C(NC5=O)=O)=CN=C4)N2
| 0.48098 | 4.909804 | 4.109804 | 4.309804 | 3.809804 |
ClC=1C(CN2N=C(C3=C2SC(=C3)C(=O)NCCCN4C=CN=C4)C)=CC=CC1
| 0.463228 | 3.63228 | 1.03228 | 3.23228 | 4.53228 |
O(C1=CC(C(=O)NC=2C=CC(N3CCN(CC3)C)=CC2)=CC=C1)CC4=CC=CC=C4
| 0.670033 | 7.60033 | 4.20033 | 6.60033 | 6.50033 |
S(=O)(=O)(N1CCN(CC1)CC=2C(=CC=CC2)C(F)(F)F)C3=CC=C(C=C3)C
| 0.791371 | 8.01371 | 6.71371 | 6.41371 | 6.21371 |
ClC1=C2N=CC=C(NC(=O)NC3=NC(C(F)(F)F)=CC=C3)C2=CC=C1
| 0.674264 | 7.242641 | 4.942641 | 6.042641 | 5.942641 |
O=C(NC1CCCC1)C(N(C2=C(C=CC(=C2)C)C)C(=O)CCC(=O)NC3=NOC(=C3)C)C=4OC=CC4
| 0.445303 | 4.05303 | 0.85303 | 1.75303 | 3.85303 |
O(C(=O)[C@@H](NC(=O)NC1=CC=C(C=C1)C(=O)C)C(C)C)C
| 0.643411 | 5.034107 | 4.134107 | 3.934107 | 4.134107 |
O=C1N(C(=O)NC(=O)C12C3N(C=4N=C5N(C(=O)C4C2)C=CC=C5)CCC=6C3=CC=CC6)CCCC
| 0.587764 | 4.977636 | 2.477636 | 2.177636 | 6.077636 |
O=C(N)C1=C(NC(=C1)C=2N=C(N=CC2)N)C3=C(C(=CC=C3)C)C
| 0.68969 | 6.196899 | 5.896899 | 5.296899 | 5.596899 |
S1C=2C(N=C1NC(=O)CSC=3OC=4C(N3)=CC=CC4)=CC=CC2
| 0.564334 | 5.443342 | 4.243342 | 5.343342 | 4.443342 |
S(=O)(=O)(NCCCC(=O)NCCC1=CC=CC=C1)C=2C3=NSN=C3C=CC2
| 0.532085 | 4.62085 | 3.42085 | 4.12085 | 3.72085 |
FC(F)(F)C=1N2N=CC(=C2N=C(C1)C=3OC=CC3)C(=O)NC4CCCCC4
| 0.745722 | 7.357222 | 4.957222 | 6.657222 | 5.557222 |
C=1(C(C2=CC=C(C=C2OC1)O)=O)C=3C=CC(=CC3)O
| 0.700092 | 7.000915 | 5.900915 | 5.100915 | 5.600915 |
O1CCN(CCN2N=NN=C2CN(CC3=CC4=C(N=C3O)C=CC(=C4)C)CC5=CC=CN=C5)CC1
| 0.390607 | 3.406069 | 0.806069 | 2.406069 | 2.806069 |
O=C1N(CC(=O)NC2=C(OCC)C=CC=C2)C=NC=3N(N=CC31)C4=CC(=C(C=C4)C)C
| 0.520099 | 5.600985 | 3.100985 | 4.400985 | 5.600985 |
FC1=CC(NC(=O)CCN2CCCCCC2)=CC=C1F
| 0.919649 | 7.596493 | 7.896493 | 6.696493 | 6.896493 |
FC=1C=CC(C(=O)C(C2=CC=CC=C2)CN3CCOCC3)=CC1
| 0.794418 | 6.444183 | 6.844183 | 6.044183 | 5.544183 |
FC1=C(C(F)=C(F)C(NCCO)=C1F)C(OC)=O
| 0.492049 | 2.220492 | 1.620492 | 1.720492 | 1.420492 |
S(=O)(=O)(N(C=1C=C2OCOC2=CC1)CC(O)=O)C3=C(ON=C3C)C
| 0.853126 | 6.431262 | 6.831262 | 7.331262 | 5.531262 |
OC1=NC=2C(C=C1C(N(CC3=CC=CC=C3)CC)C=4N(N=NN4)CCOC)=CC(=CC2C)C
| 0.418212 | 3.082115 | 1.282115 | 1.882115 | 1.482115 |
BrC=1C=C2C=3N=C(SC3NC2=CC1)C
| 0.658103 | 4.381027 | 3.381027 | 3.681027 | 3.481027 |
O1C(C=2N=C3C(=C(C2)C(=O)NCC=4OC=CC4)C=CC=C3)=CC=C1C
| 0.603917 | 6.739166 | 3.939166 | 5.639166 | 5.039166 |
BrC=1C=C(C(=O)NCCC2=CC=C(S(=O)(=O)N)C=C2)C=NC1
| 0.814959 | 7.149593 | 5.949593 | 6.449593 | 6.149593 |
S1C=2N(C(=O)CC(C=3C=4C(C=CC3OC)=CC=CC4)C2C#N)CN(C1)C
| 0.815318 | 6.253179 | 4.653179 | 3.853179 | 5.653179 |
N1=C(N=C(N=C1N2C=NC=C2)N(C3=CC=CC=C3)C)N4C=NC=C4
| 0.572655 | 4.926553 | 1.726553 | 3.326553 | 3.726553 |
O=C(NC1=CC(=C(C=C1)C)C)CCN2CCN(CC2)C/C=C/C3=CC=CC=C3
| 0.7932 | 7.131996 | 5.931996 | 7.731996 | 7.231996 |
S(=O)(=O)(N1C(CCC1)C(=O)NC2=C(OC)C=C(OC)C=C2)C3=C4N=CC=CC4=CC=C3
| 0.631473 | 5.514733 | 5.214733 | 5.214733 | 4.414733 |
S(=O)(=O)(NC1=NC=CC=C1)C2=CC=C(C3CCCCC3)C=C2
| 0.929438 | 8.794382 | 8.294382 | 8.094382 | 8.494382 |
S(C=1OC(=NN1)CC2=CC=CC=C2)CC(=O)N3C=4C(CC3)=CC=CC4
| 0.659955 | 6.399554 | 5.299554 | 6.399554 | 5.699554 |
OC=1N(C(O)=CC1N2CCCCCC2)C3=CC=4OCOC4C=C3
| 0.891333 | 7.413325 | 6.813325 | 7.413325 | 6.413325 |
S1C(N2CCN(CC2)C(OCC)=O)=NC(=C1)C3=CC=C(F)C=C3
| 0.863853 | 7.33853 | 5.73853 | 6.03853 | 6.23853 |
S(CC1=C(ON=C1C)C)CC(OCC(=O)C2=CC(OC)=C(OC)C=C2)=O
| 0.485334 | 3.15334 | 2.05334 | 2.35334 | 2.35334 |
S(=O)(=O)(N1CCC(CC1)C)C=2C=CC(NC(=O)CN3N=C(N=N3)C=4C=CC(=CC4)C)=CC2
| 0.61322 | 7.632202 | 4.032202 | 7.732202 | 5.332202 |
C1=CC=C2C(N=C(C(=O)N[C@H](C(=O)N[C@H]([C@@H](CN3[C@@H](C[C@H]4[C@@H](C3)CCCC4)C(=O)NC(C)(C)C)O)CC5=CC=CC=C5)CC(=O)N)C=C2)=C1
| 0.197502 | 3.475021 | -0.724979 | 1.575021 | 1.275021 |
FC1=CC(NC(=O)C2CCN(C=3N(N=NN3)C4=CC=CC=C4)CC2)=CC=C1
| 0.768249 | 8.38249 | 5.48249 | 6.58249 | 7.98249 |
O=C(N1CCN(C=2N=CC=CN2)CC1)C=3C=CC(N4N=C(C=C4C5=CC=CC=C5)C)=CC3
| 0.500801 | 5.808009 | 2.208009 | 3.908009 | 4.708009 |
C1=CN=C2C=CC(C=3C=CC(=CC3)NC(NC4=CC=CC(=C4)C)=O)=C(C2=N1)N
| 0.450914 | 5.609136 | 2.009136 | 4.909136 | 4.209136 |
FC1=CC=C(N2CCN(C(C3=CC4=C(N=C3O)C=CC(=C4)CC)C=5N(N=NN5)CCOC)CC2)C=C1
| 0.401876 | 3.118755 | 0.318755 | 3.018755 | 2.718755 |
N=1C=CC(NC=2C=CC=CC2C(O)=O)=NC1NC3=CC(=CC=C3)O
| 0.570176 | 6.001764 | 3.201764 | 4.701764 | 4.501764 |
C1(=CC=C(C=C1)N)S(=O)(=O)NC=2N(N=CC2)C=3C=CC=CC3
| 0.722752 | 6.627518 | 5.627518 | 6.327518 | 4.927518 |
O1CCN(C=2N=C(NC=3C=CC(OC)=CC3)C=C(N2)C)CC1
| 0.935239 | 7.952387 | 7.352387 | 7.852387 | 7.652387 |
S(=O)(=O)(N1CCCCCC1)C=2C=CC(=CC2)C(=O)NC=3OC(=NN3)COC
| 0.796995 | 8.36995 | 4.56995 | 6.96995 | 6.86995 |
O(C(=O)C=1C(=C2N(N=CN=C2N)C1C)C3=CC=C(NC(=O)NC4=CC=CC=C4)C=C3)C
| 0.435758 | 5.457578 | 1.457578 | 3.357578 | 1.857578 |
BrC=1SC(C2=NN3C(=NN=C3SC2)C4=CC=CN=C4)=CC1
| 0.684823 | 5.548234 | 4.048234 | 4.548234 | 3.948234 |
S(=O)(=O)(N1CCN(C=2C(OC)=CC=CC2)CC1)C=3C=C(OC)C(OC)=CC3
| 0.750988 | 6.109884 | 4.309884 | 5.709884 | 6.009884 |
S1C=2N(CN(C1)C3=C(OC)C=C(OC)C=C3)C(=O)CC(C2C#N)C4=CC(OC)=C(OC)C=C4
| 0.631742 | 5.317421 | 2.317421 | 3.017421 | 3.817421 |
S(C=1OC(=NN1)C2=CN=CC=C2)CC(=O)NC3=C(OCC)C=CC(OCC)=C3
| 0.543385 | 4.533851 | 2.833851 | 4.033851 | 4.433851 |
S(C=1N(C(=NN1)C=2OC=3C(C2)=CC=CC3OC)CC=C)CC(=O)C=4C=CC(OC)=CC4
| 0.210776 | 2.207756 | -0.692244 | 0.807756 | 0.507756 |
S1C(=C(N=C1NC(=O)CSC2=NN(C3=CC=CC=C3)C=N2)C)C(OCC)=O
| 0.478184 | 4.281837 | 2.381837 | 3.581837 | 4.081837 |
S(=O)(=O)(N1CCOCC1)C=2C=C3C(N=CC(=C3O)C(=O)NCC4=CC=5OCOC5C=C4)=CC2
| 0.574791 | 6.147906 | 3.247906 | 5.947906 | 5.147906 |
O=C(N)C1CCN(CC1)C(C=2C=3C(NC2C)=CC=CC3)C4=NC=CC=C4
| 0.760379 | 6.703791 | 7.203791 | 5.803791 | 4.903791 |
S1C(N)=C2C(C(=NN(C2=O)C3=CC=CC=C3)C(OCC)=O)=C1
| 0.748725 | 6.587249 | 5.687249 | 4.887249 | 4.187249 |
S1C=C(N=C1NN)C2=CC=CC=C2
| 0.564238 | 2.842375 | 2.442375 | 2.542375 | 2.442375 |
S1C2=C(C(C3=CC=C(NC(=O)NC4=CC=C(C=C4)C)C=C3)=C1)C(=NC=C2C5=CN(N=C5)C(C(=O)N(C)C)C)N
| 0.244193 | 4.141929 | 0.341929 | 1.841929 | 0.841929 |
S(C1=NC(N)=C(C(=C1C#N)C2=CC=C(C=C2)C)C#N)CC(=C)C
| 0.678051 | 3.980511 | 4.280511 | 3.580511 | 3.280511 |
ClC1=C(C=C(N2C=NN=C2)C=C1)C(=O)NC3=CC(O)=C(C=4OC=5C(N4)=CC=CC5)C=C3
| 0.427391 | 5.373905 | 1.673905 | 4.173905 | 3.173905 |
BrC=1OC(C(=O)NCCC(=O)NCC2=CC=C(Cl)C=C2)=CC1
| 0.802322 | 7.023217 | 6.323217 | 6.323217 | 5.723217 |
S(C=1N(CCN1)C(=O)CC)CC2=CC=CC=C2
| 0.823124 | 5.631236 | 5.631236 | 5.131236 | 5.231236 |
S(C=1OC(=NN1)CNC(=O)C=2SC=CC2)CC(=O)NC3=CC=4OCOC4C=C3
| 0.562564 | 4.825636 | 3.025636 | 4.525636 | 4.225636 |
S(CC(=O)N1CCN(CC1)C(=O)C=2OC=CC2)C=3N(C(=NN3)C=4OC=CC4)C5=CC=CC=C5
| 0.405147 | 3.451474 | 0.751474 | 3.351474 | 2.951474 |
BrC=1C(N2CCOCC2)=NC(N3CCCC3)=NC1
| 0.83079 | 5.007897 | 5.507897 | 4.307897 | 4.507897 |
O(C(=O)C=1N(C=CC1)C)CC2=NC(NC3=C(C=CC=C3)C)=NC(=N2)N
| 0.686525 | 6.965254 | 5.965254 | 5.765254 | 5.365254 |
CC=1C=CC(=CC1)C2=NN3C(O)=C4CCCCC4=NC3=C2C
| 0.745556 | 7.25556 | 6.35556 | 6.95556 | 5.55556 |
O1C=2C(C(C(C1=O)=CC(OCC)=O)C)=CC=C(N(CC)CC)C2
| 0.474492 | 2.344922 | 2.944922 | 2.344922 | 1.544922 |
FC=1C=C(CN2CCN(CC2)C(=O)CC(C)C)C=CC1
| 0.844672 | 6.746723 | 6.846723 | 5.746723 | 6.046723 |
S(=O)(=O)(C1=C(OC(=O)C)N(N=C1C)C(C)(C)C)C2=CC=C(C=C2)C
| 0.795246 | 5.45246 | 5.65246 | 5.85246 | 4.45246 |
S(=O)(=O)(N(C=1C(OC)=CC(OC)=CC1)C)C2=C3N=CC=CC3=CC=C2
| 0.701021 | 5.010212 | 5.510212 | 4.210212 | 5.610212 |
O1C2=C(C=C(C=3N=C4N(C3)C=C(C=C4)C)C1=O)C=CC=C2OCC
| 0.53857 | 4.785702 | 3.185702 | 4.085702 | 3.985702 |
FC1=CC=C(C2NC=3N(N=C(N3)N)C(C2)C4=CC(OC)=CC=C4)C=C1
| 0.766313 | 5.66313 | 4.26313 | 6.86313 | 4.66313 |
O(CC1=CC=2C(N=C1O)=CC(=CC2)C)C(=O)CC3=CC=C(OC)C=C3
| 0.72127 | 6.8127 | 5.1127 | 5.8127 | 5.7127 |
[C@]12(C(CC(C=C1)=O)=C(C)C[C@@H]3[C@@H]2[C@H](C[C@@]4([C@](C(O)C=O)(O)CC[C@@H]34)C)O)C
| 0.507222 | 4.272217 | 2.772217 | 1.272217 | 2.372217 |
C(O)(=O)CCCCCCC/C=C\CCCCCCCC
| 0.290517 | -0.494831 | -0.594831 | -0.994831 | -1.394831 |
O=C1NC=2C(NC=3C1=CC=C(C3)C=4C=C(OC)C(=CC4)CC#N)=CC=C(C2)CCOC5=CC=C(N6CCOCC6)C=C5
| 0.265092 | 3.650916 | 0.250916 | 1.450916 | 2.250916 |
S(C=1N(C(=NN1)C2OC=3C(OC2)=CC=CC3)C4=CC=CC=C4)CC(O)=O
| 0.692005 | 4.820053 | 4.820053 | 3.520053 | 4.120053 |
S(=O)(=O)(N1CCCCCC1)C=2C=C3C(N(C=C(C3=O)C(=O)NCC=4OC=CC4)CC)=CC2
| 0.612872 | 5.828717 | 2.828717 | 4.928717 | 5.528717 |
FC(F)(F)C1=CC(NC(=O)NC2=CC=C(C3=C4C(N(N=C4N)C)=CN=C3)C=C2)=CC=C1
| 0.434893 | 6.04893 | 2.14893 | 5.04893 | 3.94893 |
S1C(=C(C(=C1NC(=O)C=2OC=CC2)C(OC)=O)C)C(=O)N3CCCC3
| 0.844955 | 6.04955 | 4.14955 | 5.44955 | 5.44955 |
S(C=1OC(=NN1)C2=C(NC(=O)C3=CC=CC=C3)C=CC=C2)CC(=O)NC=4SC(=NN4)CC
| 0.371624 | 5.216239 | 1.216239 | 4.816239 | 3.716239 |
O1C=2C(=C(N=C3C2C=CC=C3)C)C=C1C(=O)N4CC=5C(CC4)=CC=CC5
| 0.511982 | 6.21982 | 2.31982 | 4.91982 | 5.11982 |
S(=O)(=O)(N(CC(F)(F)C(F)F)CC)C=1C=CC(NC(OC)=O)=CC1
| 0.747102 | 5.17102 | 5.27102 | 5.07102 | 4.37102 |
S1C(C(=O)N2CCC(C3=NC=4N(N=NC4C(O)=N3)CC5=CC=C(C=C5)C)CC2)=CC=C1
| 0.528978 | 5.989779 | 2.189779 | 4.689779 | 4.289779 |
S1C=2N=C(SCC(=O)C3=C(N(C(=C3)C)CC4OCCC4)C)N(C(=O)C2C(=C1C)C)C(C)C
| 0.267094 | 2.470935 | -1.829065 | 2.170935 | 0.770935 |
S1C(=NN2C(=NN=C12)CN3C=4C(N=C3)=CC=CC4)CCC5=CC=CC=C5
| 0.482079 | 5.020791 | 2.120791 | 4.820791 | 3.620791 |
BrC1=CC(C2=NN=C(SCCCCC)N=C2O)=C(N)C=C1
| 0.456809 | 2.468089 | 1.568089 | 1.868089 | 1.168089 |
S1C=CC=C1C(=O)C2=C(C3=CC=C(C=C3)OC)N(C=4SC=NN4)C(O)=C2O
| 0.496692 | 3.266918 | 1.466918 | 0.766918 | 1.466918 |
ClC1=CC(/N=C/2\SC(=CC(=O)N2CC=3OC=CC3)C(OC)=O)=CC=C1F
| 0.635826 | 4.558256 | 4.558256 | 4.158256 | 3.558256 |
C12=C(C=3C=C(Br)C=CC3N1)CC(=O)NC=4C2=NC=CC4
| 0.663652 | 5.536523 | 5.636523 | 5.536523 | 4.136523 |
C1(=NN=C2SC(=NN21)CCC3=CC=CC=C3)C=4C(=CC=CC4)Cl
| 0.556244 | 5.062442 | 4.662442 | 4.662442 | 4.362442 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.