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
⌀ |
|---|---|---|---|---|---|
O=C1NCCC=2NC(=CC21)C=3C=C(N=CC3)C=CC4=CC=CC=C4 | 0.776561 | 8.06561 | 5.16561 | 7.86561 | 7.36561 |
N1(C=2C(C(C(C=3C=C(C=NC3)C=CC4=CC=NC=C4)CN)=C1)=CC=CC2)C | 0.583411 | 5.934106 | 3.934106 | 4.934106 | 4.734106 |
O1C=2C(N(C(=O)C1)CC(=O)NC3CCC(CC3)C)=CC(=CC2)C | 0.931451 | 8.314506 | 8.514506 | 7.414506 | 7.314506 |
O=C1N(N=C(C=2C=CC(=CC2)C)C=C1)CC(=O)NCCCN3C(CCCC3)CC | 0.696814 | 6.868137 | 4.268137 | 5.868137 | 5.868137 |
ClC1=CC=C(C2=C(NN=C2)C=3C(O)=CC(O)=CC3)C=C1 | 0.670806 | 5.208055 | 5.408055 | 4.808055 | 3.608055 |
C1=2C(OCC(CNC(C)C)O)=CC=CC1=CC=CC2 | 0.837506 | 6.475058 | 5.575058 | 5.875058 | 6.075058 |
O(C1=CC=C(OCCCCC)C=C1)C(=O)C=2C=CN=CC2 | 0.439982 | 2.399819 | 1.299819 | 1.199819 | 1.699819 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC=2C=C(OC)C=C(OC)C2)C=3C4=NON=C4C=CC3 | 0.611589 | 4.815886 | 2.615886 | 5.315886 | 4.615886 |
O=C1N(C(CC2=CC=CC=C2)C(=O)N/C(=N/C=3OC=4C(N3)=CC=CC4)/N)C(=O)C=5C1=CC=CC5 | 0.271417 | 4.314166 | -0.185834 | 2.614166 | 3.214166 |
O1C=2C(N(C(=O)CCC(=O)NC3CCN(C(OCC)=O)CC3)CC1)=CC=CC2 | 0.831366 | 7.713658 | 5.613658 | 6.813658 | 7.313658 |
S1C=2C(C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1)=C(N=CC2C#CCN5CCCC5)N | 0.314847 | 4.74847 | 1.44847 | 2.94847 | 0.74847 |
O1C=2C(NCCCN3C=CN=C3)=NC=NC2C=4C1=CC=CC4 | 0.572635 | 4.926353 | 3.826353 | 3.926353 | 3.626353 |
ClC1=CC=C(CSC=2OC(=NN2)[C@@H](N)C(C)C)C=C1 | 0.853035 | 6.830352 | 6.230352 | 5.830352 | 5.630352 |
O(C=1C(=CC(C(CC(C)(C)C)(C)C)=CC1)C)CCOCC[N+](CC2=CC=CC=C2)(C)C | 0.306465 | 2.06465 | -1.53535 | 2.56465 | 1.16465 |
OC1=CC=C(C=C1)C(C=2C=CC(=CC2)O)(C)C | 0.826381 | 6.863815 | 5.763815 | 5.963815 | 5.263815 |
ClC1=C(Cl)C=CC(NC(=O)NCC=2N(C=CC2)C)=C1 | 0.89229 | 7.222898 | 7.022898 | 6.322898 | 6.322898 |
C1=2C(N(C)N=C1CCC)=C(O)N=C(N2)C3=CC(S(N4CCN(CC4)C)(=O)=O)=CC=C3OCC | 0.553327 | 4.833275 | 1.233275 | 3.833275 | 4.033275 |
S(C=1N=C(N=C2C1C=CC=C2)C3=CC=CN=C3)CCO | 0.589118 | 4.591176 | 3.291176 | 3.491176 | 2.891176 |
O=C1N(C(C(C2=C1C=C(OC)C(OC)=C2)C(=O)NCC3=CC=CN=C3)C4=CC=CN=C4)C | 0.643829 | 5.338293 | 2.338293 | 2.838293 | 4.538293 |
S(=O)(=O)(NC(C1=CC=CC=C1)C(=O)NC2=NC=CC=C2)C=3C4=NSN=C4C=CC3 | 0.490986 | 4.709856 | 3.009856 | 4.409856 | 3.509856 |
C1=C(N)C(=C(OCC)N=C1NC(CC2=CC(=C(C=C2OC)S(=O)(=O)C)OC)=O)Cl | 0.635198 | 4.651983 | 1.651983 | 4.851983 | 3.751983 |
S(=O)(=O)(N1CCN(CC1)C)C=2C3=NSN=C3C(SC4=NC5=C(N4)C=CC=C5)=CC2 | 0.514857 | 4.448573 | 2.248573 | 4.648573 | 3.548573 |
S(C=1N(N=NN1)CC2=CC=CC=C2)CC(=O)NC=3C=C(NC(=O)CC)C=CC3 | 0.567872 | 5.578715 | 3.278715 | 4.878715 | 3.778715 |
S1C2=NC=NC(NCC=3OC=CC3)=C2C=C1CC | 0.779223 | 5.992231 | 5.592231 | 5.192231 | 4.792231 |
ClC1=CC=C(C2=NN(CCC(=O)NCC3=NC=CC=C3)C(=O)C=C2)C=C1 | 0.725277 | 7.152767 | 5.852767 | 6.252767 | 6.552767 |
C=12C(=C(O)NC1)C=CC=C2C=3C=CC(N=C(NC4=CC(C)=CC=C4)O)=CC3 | 0.28834 | 4.383402 | -0.016598 | 2.683402 | 1.483402 |
S1C(N(CC)CC)(C(=O)NC2=C1C=C(C=C2)C)C(OCC)=O | 0.666956 | 4.16956 | 3.96956 | 3.06956 | 2.66956 |
S1C=2C(C(C3=CC=C(N)C=C3)=C1)=C(N=CC2C=CC4=NC=5C(N4)=CC=CC5)N | 0.374475 | 4.644753 | 0.744753 | 3.844753 | 2.944753 |
S(NC(NC(C)C)=O)(C1=C(NC2=CC(C)=CC=C2)C=CN=C1)(=O)=O | 0.770814 | 6.908145 | 6.208145 | 5.808145 | 6.008145 |
[C@]12([C@@]3([C@H]([C@@H]4CC[C@@]([C@]4(C[C@@H]3O)C)(C(=O)C)O)CC(=C1CC(C=C2)=O)C)F)C | 0.689963 | 6.099632 | 5.299632 | 3.599632 | 4.099632 |
O=C(N1CCN(CC1)CC2=CC=CC=C2)N[C@@H](CC3=CC=CC=C3)C(OC)=O | 0.780278 | 6.80278 | 5.70278 | 5.30278 | 5.80278 |
FC=1C(NC(=O)NC2=CC=C(C3=C4C(NN=C4N)=CC=C3)C=C2)=CC(=CC1)C(=O)O | 0.345298 | 5.152981 | 1.252981 | 3.452981 | 2.252981 |
BrC1=CC2=C(C=3SC(S)=NC3O)C(=O)N=C2C=C1 | 0.767995 | 5.57995 | 4.47995 | 4.97995 | 4.07995 |
ClC1=C2SC=3C(N(C2=CN=C1)C(=O)C=4C=CC(OC)=CC4)=CC=CC3 | 0.624131 | 4.341307 | 2.741307 | 3.341307 | 3.941307 |
O1C=2C(C(NC(=O)C3=CC(OC)=CC(OC)=C3)=C1C(OCC)=O)=CC=CC2 | 0.663709 | 5.837088 | 4.437088 | 4.937088 | 4.237088 |
FC1=CC=2NC(=NC2C=C1F)C=3C=CN=CC3 | 0.69918 | 5.191802 | 4.891802 | 4.991802 | 4.391802 |
C1=C(C=C(C2=C1O[C@@H](CC2=O)C=3C=CC(=CC3)O)O)O | 0.742114 | 7.021139 | 6.421139 | 6.121139 | 4.821139 |
N1(C(=NC(=C1C=2C=CN=C(N2)NC3CCCCC3)C4=CC(=C(C=C4)Cl)Cl)C5CCNCC5)CCC | 0.358465 | 4.584646 | -0.215354 | 2.884646 | 2.884646 |
S(O)(O)(=CC=1N=C(OC1C)C=2C=CC(OC)=CC2)=CC(=O)NCCC=3C(OC)=CC=C(OC)C3 | 0.389418 | 4.094181 | -0.805819 | 2.794181 | 1.994181 |
C=1(C=CC2=C(C1)C=NN2)C=3N=C4N(C3NC(C)C)C=CC=N4 | 0.608465 | 5.184649 | 5.384649 | 4.884649 | 3.284649 |
BrC=1C=C2C=3NN=CC3CC2=CC1 | 0.63717 | 4.371699 | 3.471699 | 3.471699 | 2.371699 |
FC1=CC=C(C2N(CC=3OC=CC3)C(=O)C4=C(N2)C=CC=C4)C=C1 | 0.786414 | 6.664144 | 7.364144 | 5.964144 | 5.364144 |
C1=CC=C(C=2C(=NOC21)N)C3=CC=C(C=C3)NC(NC4=CC=C(C(=C4)Cl)OC)=O | 0.420183 | 5.801828 | 1.401828 | 3.701828 | 2.401828 |
C1(OC)=C(C=C2C(=C1)C(NC3=CC(=C(C=C3)O)Br)=NC=N2)OC | 0.673846 | 5.138462 | 4.538462 | 4.238462 | 4.438462 |
C=1C(=CN=C(C1)NCCNC2=NC(=C(C=N2)C=3NC=C(N3)C)C4=C(C=C(C=C4)Cl)Cl)C#N | 0.331309 | 3.313087 | 0.413087 | 2.313087 | 1.413087 |
O(C=1C2=C(N=C(O)C(=C2)CCNC(=O)COC3=CC=CC=C3)C(OC)=CC1)C | 0.622619 | 5.826191 | 2.926191 | 5.226191 | 4.826191 |
ClC1=C(NC(=O)C=2C=C3N=C4N(CCCCC4)C(=O)C3=CC2)C=CC(F)=C1 | 0.719732 | 8.497324 | 4.897324 | 7.097324 | 6.697324 |
S1C=C(C2=NNC3=C2CC=4C3=CC=C(C4)CN5CCN(CC5)C)C=C1C#CCOCC6CC6 | 0.346863 | 3.168627 | 1.068627 | 2.568627 | 2.668627 |
[N+](CCOCCOC=1C=CC(=CC1)C(C)(CC(C)(C)C)C)(C)(C)CC=2C=CC=CC2 | 0.329201 | 2.192006 | 0.392006 | 2.292006 | 1.092006 |
FC(F)(F)C1=CC(NC(=O)NC2=CC=C(C3=NC4=C(NCC3)N=CN=C4NC)C=C2)=CC=C1 | 0.437447 | 5.974474 | 2.774474 | 5.174474 | 4.274474 |
S(C=1N(C=2C(OC)=CC=CC2)C(=NN1)CNC(=O)C=3OC=CC3)CC(=O)NC=4C=CC(F)=CC4 | 0.351004 | 2.810045 | 0.510045 | 2.110045 | 3.410045 |
O=C(N(C1CCCCC1)C(C2=CC=CN=C2)C)NC3=C(OC)C=C(OC)C=C3 | 0.76007 | 5.800702 | 6.500702 | 5.800702 | 5.100702 |
IC=1C=2C(N(C1)CC(O)C(O)CN)=NC=NC2N | 0.532962 | 2.829623 | 1.629623 | 2.129623 | 1.329623 |
O(C1=C(C2N(C(=O)C3=C(C2C(=O)O)C=CC=C3)C)C=C(OC)C(OC)=C1)C | 0.869842 | 5.498424 | 4.998424 | 6.498424 | 6.298424 |
O=C1C(NC=2C=C3C(NN=C3)=CC2)C(=NCC4=CC(NC(=O)C)=CC=C4)C1=O | 0.590636 | 5.906362 | 5.606362 | 6.306362 | 5.006362 |
C1=CC2=C3C(C[C@@H]4[C@@H](C3=C1)C[C@H](CN4C)C(N[C@@]5(C(C)C)C(=O)N6[C@@]([C@H]7N(C([C@@H]6CC8=CC=CC=C8)=O)CCC7)(O)O5)=O)=CN2 | 0.408639 | 4.286389 | 0.886389 | 2.386389 | 4.186389 |
S(=O)(=O)(NCCC1=CC2=C(N=C1O)C(OC)=CC=C2OC)C3=CC=C(C=C3)C | 0.630682 | 6.20682 | 4.20682 | 5.50682 | 4.80682 |
S(=O)(=O)(N(C1CCCCC1)CC2=CC=3C(N=C2O)=CC=CC3)C | 0.932791 | 7.527909 | 8.627909 | 7.727909 | 6.927909 |
N1(C)C(=O)N(C)C2=C(N(C(OCC3=CC=CC=C3)=N2)C)C1=O | 0.708013 | 5.880135 | 5.580135 | 5.480135 | 5.080135 |
O=C(NC=1NN=C2C1C=C(C=3N=NN(C3)CC4=CC=CC=C4)C=C2)CCC | 0.54968 | 5.396795 | 2.496795 | 4.596795 | 5.196795 |
S1C2=NC=NC(N)=C2C(C(=O)NC3=CC=C(NC(=O)NC4=CC=C(C=C4)C)C=C3)=C1 | 0.389225 | 5.092249 | 1.792249 | 3.192249 | 1.492249 |
S(C=1OC(=NN1)C2=C(C=CC=C2)C)CC3=CC=CC=C3 | 0.667313 | 6.073132 | 5.573132 | 5.273132 | 5.173132 |
FC1=CC=C(CN2C(NC=3C=CC(=CC3)C)=C4N=CC=CC4=C2O)C=C1 | 0.54721 | 5.2721 | 4.2721 | 4.0721 | 3.8721 |
[N+]=1(C=CC=CC1)CCCCCCCCCCCCCCCC | 0.258615 | -0.313851 | -0.413851 | -0.813851 | -1.113851 |
C=1C(NC(=O)NC2=CC(=CC=C2)C)=CC=C(C3=C4C(=CC=C3)NN=C4N)C1 | 0.425345 | 6.053447 | 1.653447 | 3.753447 | 3.353447 |
C1N(CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCC1 | 0.864692 | 7.346916 | 7.446916 | 6.646916 | 6.446916 |
S1C(C(=O)NC1=NC2=CC=CC=C2)=CC3=CC(OC)=CC=C3 | 0.88152 | 8.615203 | 6.215203 | 7.215203 | 6.415203 |
ClC1=CC(N2CCN(CC2)CC=3N(CCCCC)C4=C(N3)N(C(=O)NC4=O)C)=C(C=C1)C | 0.550565 | 5.10565 | 1.70565 | 4.40565 | 3.50565 |
S1C=2C(C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1)=C(N=CC2C#CCN5CCOCC5)N | 0.337951 | 5.179514 | 1.879514 | 2.779514 | 1.679514 |
FC1=C(C=C(NC(=O)CC2=CC=C(C3=C4C(NN=C4N)=CC=C3)C=C2)C=C1)C | 0.493674 | 6.83674 | 2.83674 | 4.93674 | 5.03674 |
S(C=1N(N)C(=NN1)CC)CC2=CC=C(OC(C)C)C=C2 | 0.654668 | 4.446682 | 3.746682 | 4.146682 | 4.146682 |
ClC1=CC=C(C(=O)NC2=CC=3C(=NNC3)C=C2)C=C1 | 0.749721 | 6.69721 | 6.09721 | 6.19721 | 4.99721 |
O(C1=C(C2N3N=CN=C3N=C(C2C(=O)NC4=C(C=C(C=C4)C)C)C)C=C(OC)C(OC)=C1)C | 0.613245 | 5.732455 | 2.032455 | 2.532455 | 4.132455 |
C=1(C(C(N)C)O)C(=CC=C(C1)OC)OC | 0.781942 | 4.319422 | 3.819422 | 3.819422 | 4.219422 |
C1=C(C(C#N)=C(N=C1NC(CC2=CC(=C(C=C2OC)S(=O)(=O)C)OC)=O)OC(C)C)N | 0.616178 | 4.76178 | 1.46178 | 4.26178 | 3.56178 |
O1N=C(C=2N(N(C(=O)CC)C(=O)CC)C=3C(N2)=CC=CC3)C(=N1)NC(=O)CC | 0.691075 | 5.21075 | 3.11075 | 4.21075 | 4.21075 |
C1(=CC=C(C=2C(=NOC21)N)C=3C=CC(=CC3)NC(NC=4C=C(C=CC4)Br)=O)OC | 0.379233 | 5.192327 | 0.992327 | 3.292327 | 2.492327 |
O=C1N(N=C(C=2C1=CC=CC2)C(=O)NC3CCCCC3)C | 0.917521 | 8.87521 | 7.17521 | 7.77521 | 6.87521 |
C1(=NC2=C(C=CC=C2)OC=3C1=CC(=CC3)Cl)N4CCN(CC4)C | 0.736993 | 5.669929 | 3.869929 | 4.069929 | 5.669929 |
O=C(NC(C1=CC(OC)=CC=C1)C)C2=CC=C(C=3C=CN=CC3)C=C2 | 0.759801 | 7.29801 | 4.59801 | 6.79801 | 5.59801 |
C1(C(C2=CC=CC=C2N1C=3C=CC=CC3)(CC=4C=CN=CC4)CC5=CC=NC=C5)=O | 0.487162 | 4.171624 | 2.871624 | 3.971624 | 2.971624 |
ClC=1C(NC(=O)CN2CCN(CC2)CCC(=O)NC=3C(F)=CC=CC3)=CC=CC1 | 0.72496 | 6.849598 | 5.549598 | 6.349598 | 6.049598 |
O1C(CNC(=O)CCC2=C(N3N=CN=C3N=C2C)C)=CC=C1 | 0.772853 | 5.928529 | 5.828529 | 5.728529 | 5.528529 |
ClC1=CC=2N(CCCN3CCN(CC3)C)C=4C(SC2C=C1)=CC=CC4 | 0.775125 | 6.151247 | 5.751247 | 5.051247 | 5.451247 |
O(C=1C(C(N2CCN(CC2)CC3=CC=NC=C3)C=4N(N=NN4)C(C)(C)C)=CC=CC1)C | 0.60592 | 4.059196 | 4.359196 | 3.059196 | 3.359196 |
FC(F)(F)C=1N=C(NC(=O)NC=2C=3C(N=CC2)=CC=C(C3)C)C=CC1 | 0.712481 | 7.924811 | 5.024811 | 6.924811 | 6.224811 |
FC1=C(NC(=O)CCN2C(O)=C3C(C4CC3C=C4)=C2O)C(F)=CC=C1 | 0.743464 | 7.334638 | 6.634638 | 5.834638 | 6.634638 |
ClC1=C2C(NC(=O)C=3C=CC(Cl)=CC3)=C(SC2=CC=C1Cl)C(=O)N | 0.634068 | 5.540685 | 4.740685 | 3.140685 | 4.340685 |
O=C(NC1=NNC2=NC=3C(C=C21)=CC=CC3)CCC | 0.754593 | 7.245929 | 6.745929 | 5.845929 | 5.845929 |
S(C=1C=2C(N(C1)CCNC(=O)C3=C(OC)C=CC=C3)=CC=CC2)CC(=O)NC=4SC(=NN4)C | 0.351182 | 4.011825 | 0.611825 | 3.511825 | 3.311825 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC2=CC(=C(C=C2)C)C)C=3C(OC)=CC=C(OC)C3 | 0.756626 | 7.866261 | 4.266261 | 6.566261 | 5.866261 |
S(CC=1N=C(OC1C)C2=C(F)C=CC=C2)CC(=O)NCC=3C=C4OCOC4=CC3 | 0.628398 | 6.683985 | 5.183985 | 6.483985 | 5.583985 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(C=CC4)C)C=C3)=C1)C(=NC=C2C#CCN(C)C)N | 0.359352 | 4.893525 | -0.306475 | 2.993525 | 2.693525 |
O(C=1C(C(=O)C(C=2NC=3C(N2)=CC=CC3)C#N)=C(OC)C=CC1)C | 0.729612 | 4.996118 | 5.796118 | 5.096118 | 4.196118 |
ClC1=CC=C(C2N(C(=O)N=C(C2C(OCCOC)=O)C)C(=O)C)C=C1 | 0.590347 | 3.303467 | 3.103467 | 3.103467 | 2.303467 |
O=C1N(C2CCCCC2)C(=O)CC(N3CCC(CC3)CC4=CC=CC=C4)=N1 | 0.810556 | 8.305563 | 4.905563 | 7.005563 | 6.705563 |
O1C(C=NNC=2N=CN=C(N3N=C(C=C3C4=CC=CC=C4)C)C2)=CC=C1 | 0.441118 | 3.61118 | 1.11118 | 4.21118 | 3.91118 |
OCC(NC1=NC=NC=2NC=C(C21)C=3C=CC=CC3)CO | 0.567833 | 4.878334 | 2.978334 | 3.678334 | 1.878334 |
S(=O)(=O)(N1CCC(C2=NC=3N(N=NC3C(O)=N2)CC4=CC=C(F)C=C4)CC1)C=5C(=CC=C(C5)C)C | 0.450887 | 5.208875 | 3.308875 | 5.408875 | 4.008875 |
[C@](C(=O)O)(CC=1C=C(O)C(=CC1)O)(NN)C | 0.279027 | 0.490266 | -0.509734 | -0.509734 | -1.409734 |
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