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
⌀ |
|---|---|---|---|---|---|
O1C(C(C2=C(O)C(N(=O)=O)=CC=C2)C=3OC(=CC3)C)=CC=C1C
| 0.573137 | 4.931368 | 4.631368 | 4.331368 | 3.331368 |
S(C=1N=C(C(=NN1)C=2OC=CC2)C=3OC=CC3)CC(=O)NC=4C=CC=CC4
| 0.504306 | 4.543059 | 2.343059 | 4.743059 | 3.943059 |
BrC1=C(S(=O)(=O)N2CCOCC2)C=C(C=C1)C(=O)NC3=CC=4OCCOC4C=C3
| 0.718648 | 7.286481 | 4.186481 | 6.686481 | 5.386481 |
O(C1=CC=CC=C1)CC(=O)NCCN2C=3C(C=C2)=CC=CC3
| 0.759441 | 6.794411 | 6.494411 | 5.794411 | 6.094411 |
S1C(C=2N(C(O)=C(O)C2C(=O)C=3OC=CC3)C=4N=CC=CN4)=CC=C1
| 0.546293 | 3.762926 | 3.662926 | 3.162926 | 2.462926 |
ClC1=C(C=C(OC)C(NC(=O)NC=2N=CC(=NC2)C#N)=C1)C(=O)O
| 0.771246 | 6.212465 | 4.012465 | 5.512465 | 5.312465 |
S1C2=NNC(=C2C=C1C(=O)NC3CCN(CC3)C)C4=CC=CC=C4
| 0.770016 | 7.800159 | 4.600159 | 6.000159 | 6.200159 |
O(C=1C=C(C2=C(C(=NC(=C2C)C)N)C#N)C=CC1O)CC
| 0.9031 | 8.230996 | 6.930996 | 6.230996 | 5.430996 |
O(CCC1=CC=CC=C1)C(=O)C2=C(N)C=CC=C2
| 0.66103 | 4.910301 | 3.610301 | 3.910301 | 4.110301 |
O=C1N(CC(O)COC2=CC=C(OC)C=C2)C(=O)NC1(C)C
| 0.757765 | 5.277648 | 5.377648 | 5.677648 | 5.277648 |
S(=O)(=O)(N1CCN(CC1)C2=CC=C(F)C=C2)C=3C=CC(NC(=O)CC)=CC3
| 0.850874 | 7.608745 | 5.308745 | 7.408745 | 7.208745 |
O(C1=C(OC)C=C(C(OC(C(=O)NC2=CC=3OCOC3C=C2)C)=O)C=C1)CC4=C(ON=C4C)C
| 0.492579 | 4.425791 | 1.825791 | 5.225791 | 4.425791 |
S(=O)(=O)(NC(C(C)C)CC(=O)NCCC=1C=C(OC)C(OC)=CC1)C=2C=CC(NC(=O)C)=CC2
| 0.419588 | 3.995882 | 0.895882 | 2.795882 | 1.395882 |
S\1C=2N(C=3C(N2)=CC=CC3)C(=O)/C1=C\C(OC)=O
| 0.600508 | 3.905076 | 3.805076 | 3.305076 | 2.605076 |
OC=1C=2C(N=CC1C(=O)NCCCOCC)=CC(=CC2)C
| 0.800703 | 6.607031 | 5.107031 | 5.607031 | 4.707031 |
S1C=2N(CN(C1)C)C(=O)CC(C2C#N)C3=CC=C(C(C)C)C=C3
| 0.834498 | 5.944982 | 3.844982 | 7.644982 | 5.944982 |
O1CCN(CC1)C(=O)C2=C(N(N=C2)C3=CC(=C(C=C3)C)C)NC(=O)C
| 0.924479 | 8.844787 | 8.044787 | 8.044787 | 7.144787 |
S(=O)(=O)(N1CCOCC1)C=2C=C3C(N(C=C(C3=O)C(=O)NCC4=CC=5OCOC5C=C4)CC)=CC2
| 0.548818 | 5.788184 | 2.488184 | 5.288184 | 4.988184 |
O1C(=NN=C1COC=2C=C3C(=CC2)C=CC=C3)C4=CC(OC)=C(OC)C=C4
| 0.503543 | 5.135427 | 2.935427 | 5.135427 | 4.635427 |
S(C=1N2N=C(N=C2C3=C(N1)C=CC=C3)CCC=4C(=NNC4C)C)CC(=O)NC5=CC(=CC=C5)C
| 0.2688 | 4.387999 | -0.512001 | 2.887999 | 2.387999 |
ClC1=C(C(=O)N=C2C=C3C(OC2=O)N(C(=O)N(C3=O)C)C)C=CC=C1
| 0.701337 | 6.113369 | 4.113369 | 6.813369 | 5.113369 |
O=C1N(C(=O)N(C=2N=C(N(C21)CCCCCC)NCC)C)C
| 0.785689 | 5.05689 | 4.75689 | 4.75689 | 4.35689 |
O1C=2C(N=C1C3=CC(=CC=C3)C)=CC(NC(=O)CC)=CC2
| 0.783657 | 7.936574 | 5.536574 | 6.336574 | 6.036574 |
C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)C(CC=4[C@]3(CC[C@@]5(C4C[C@](CC5)(C(=O)O)C)C)C)=O)C)(C)C)O
| 0.425793 | 3.657933 | 1.057933 | 0.757933 | 2.257933 |
S(C1=NN2C(=NN=C2C=C1)C=3C=CC(F)=CC3)CC(OC)=O
| 0.542424 | 4.324237 | 3.524237 | 3.724237 | 3.424237 |
S1C=2N(C(=C(N2)C)C(OCC)=O)C=C1
| 0.710714 | 3.507142 | 2.807142 | 2.707142 | 2.707142 |
ClC1=CC=C(CNC(=O)C=2C(=O)C=3C(N(C2)CC)=CC=C(S(=O)(=O)N4CCOCC4)C3)C=C1
| 0.573701 | 5.837009 | 2.337009 | 4.937009 | 5.137009 |
O1CCN(CC1)C2=NC(=NC=3C2=CC(OC)=C(OCC)C3)C4=CC(OC)=C(OC)C=C4
| 0.568907 | 4.289073 | 1.189073 | 3.989073 | 3.989073 |
FC1=CC=C(CN2N=NN=C2CN3CC=4C(CC3)=CC=CC4)C=C1
| 0.739681 | 7.396809 | 6.896809 | 6.796809 | 6.596809 |
S(O)(=O)(=O)CN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C
| 0.843001 | 5.730014 | 6.530014 | 5.730014 | 5.430014 |
O(C1=C(OC)C=C(C=C1OC)C(OCC(=O)N(CC2=CC=CC=C2)C)=O)C
| 0.662229 | 4.922288 | 3.522288 | 4.422288 | 4.422288 |
S(CC=1N(C2=C(N1)C=C(C=C2)C(O)=O)CC)C=3N(C=CN3)C
| 0.732768 | 5.027677 | 5.727677 | 5.127677 | 4.327677 |
OC(=O)C1=CC(N(=O)=O)=C(C=C1)C
| 0.554581 | 2.545812 | 2.045812 | 1.745812 | 2.245812 |
S(C=1N=C2C(=C(C1)C)C=CC(OC)=C2)CC(=O)C3=CC=4OCOC4C=C3
| 0.496158 | 5.161585 | 4.161585 | 4.361585 | 3.961585 |
ClC=1SC(C=2N=C(SC2)NC(=O)CSCC(=O)N3CCCCC3)=CC1
| 0.767105 | 6.471046 | 4.371046 | 6.271046 | 5.771046 |
S(CC(=O)N1CC(CCC1)C(OCC)=O)CC2=CC=CC=C2
| 0.755943 | 5.559428 | 4.959428 | 4.959428 | 5.159428 |
N12C(N3C(=NC=C3)C)=C(C(=C(C1=NC=4C2=CC=CC4)C#N)C)CCC(C)C
| 0.529403 | 3.394033 | 3.394033 | 0.994033 | 2.594033 |
ClC=1C(CSC=2OC(=NN2)C=3C=CN=CC3)=CC=C(Cl)C1
| 0.643798 | 5.137975 | 4.437975 | 4.937975 | 4.337975 |
O(C1=CC=C(N2C=NN=C2)C=C1)C
| 0.689751 | 3.597512 | 2.897512 | 2.997512 | 3.097512 |
S(C1=C2N=CC=CC2=CC=C1)CC(OCC)=O
| 0.6149 | 3.448996 | 3.248996 | 2.848996 | 3.048996 |
S(=O)(=O)(N(CCOC)CCOC)C=1C=CC(=CC1)C(=O)NC=2SC(=C(N2)C)C(=O)C
| 0.516548 | 3.76548 | 1.06548 | 2.66548 | 2.36548 |
O=C(N(C1=CC=CC=C1)CCN(C(=O)C(C)(C)C)C2=CC=CC=C2)C(C)(C)C
| 0.72004 | 5.600398 | 4.100398 | 2.600398 | 4.400398 |
O=C(N(C=1N=NC=NC1C(=O)NC)C)NCC2=CC=CC=C2
| 0.859882 | 7.198818 | 7.498818 | 7.198818 | 6.098818 |
S1C=2C(N=C1NC3=NCN(C4CCCCCC4)CN3)=CC=CC2
| 0.826614 | 7.966144 | 5.366144 | 6.566144 | 6.366144 |
O(C(CC)(CC)C#CCN1CCCCC1)CCC#N
| 0.545215 | 1.952154 | 2.552154 | 1.752154 | 1.552154 |
S1C=2C=C(C(=O)N3CCN(CC3)C=4C=CC(O)=CC4)C=CC2N=C1
| 0.779798 | 7.297982 | 4.097982 | 5.997982 | 6.197982 |
ClC=1C=C(N2C(=C(C=C2C)C(O)=O)C)C(OC)=CC1
| 0.936038 | 6.060379 | 7.460379 | 6.660379 | 5.760379 |
C(C=1C=CC(=CC1)O)(=O)OCCC
| 0.723052 | 4.030524 | 3.430524 | 3.330524 | 3.830524 |
S1C(C=2N(C3=NC=4C(N=C3N2)=CC=CC4)CCC)=CC=C1
| 0.570672 | 3.606718 | 4.606718 | 4.106718 | 2.906718 |
ClC=1C(N2CCC(CC2)C(=O)NCC=3SC=CC3)=CC=C(S(=O)(=O)N4CCOCC4)C1
| 0.682995 | 5.829947 | 3.929947 | 5.529947 | 4.929947 |
OC(CN1CCN(CC1)C2=NC=CC=C2)COC=3C=4C(C=CC3)=CC=CC4
| 0.729797 | 7.397968 | 4.597968 | 6.997968 | 6.197968 |
O=C1N(NCC2=CC=C(OCCCC)C=C2)C(=NC3=C1C=CC=C3)C
| 0.669036 | 5.590355 | 4.790355 | 5.390355 | 5.090355 |
S(C=1N(C(=NN1)C2CC2)C3=CC=CC=C3)CC(=O)NC=4C=CC(OC)=CC4
| 0.630049 | 5.600491 | 4.300491 | 5.700491 | 4.900491 |
FC=1C=CC(C2=NN(C=C2C3NC(=O)NC3=O)C4=CC=CC=C4)=CC1
| 0.721889 | 6.618891 | 6.918891 | 6.318891 | 6.018891 |
S1C=2N(C(=O)C(C(=O)NC=3C=CC(OC4=CC=CC=C4)=CC3)=CN2)CC1
| 0.71762 | 7.076199 | 3.976199 | 5.976199 | 6.276199 |
ClCC(=O)C1=CC=C(NC(=O)C)C=C1
| 0.614671 | 2.946712 | 2.646712 | 2.546712 | 2.646712 |
O=C(NC=1C=CC(O)=CC1)C2CC=CCC2
| 0.590742 | 4.30742 | 3.70742 | 3.40742 | 3.20742 |
O(C(O)C1=CN(C(O)=C1)CC=2OC=CC2)CC(=O)C=3C=CC(OC(=O)C=4OC=CC4)=CC3
| 0.176347 | 1.463474 | -0.936526 | 1.563474 | 0.263474 |
O=C(NCC=1OC=CC1)C=2C3=NC=4C(N=C3N(C2N)CC=5C=C(OC)C(OC)=CC5)=CC=CC4
| 0.382095 | 2.82095 | 0.02095 | 1.82095 | 3.42095 |
ClC1=C(NC(=O)C2C(CCCC2)C(=O)O)C=CC(Cl)=C1
| 0.890571 | 7.705707 | 7.305707 | 6.505707 | 5.505707 |
O(C1=CC=2C(NC(=O)CN(C3CCCCC3)C)=C(NC2C=C1OC)C(OCC)=O)C
| 0.638165 | 4.581655 | 3.381655 | 4.181655 | 3.781655 |
S1C(N(C(=O)CSC=2N(N)C(=NN2)C3CC3)CC4=CC=CC=C4)=NC(=C1C(OCC)=O)C
| 0.286809 | 1.368089 | -1.031911 | 1.168089 | 1.368089 |
S(C(C(=O)NC=1C=CC=CC1)C(=O)C)C2=NC(SC)=NC(=C2)C
| 0.374399 | 2.043989 | 1.543989 | 1.443989 | 1.243989 |
S(C1=NC2=C(C=C1C#N)CCC2)CCCC
| 0.589894 | 3.098945 | 2.598945 | 2.798945 | 2.398945 |
S(=O)(=O)(NC(C(C)C)C(OC)=O)C=1C=CC(NC(=O)C)=CC1
| 0.762068 | 5.820684 | 5.120684 | 5.120684 | 4.520684 |
BrC1=CC2=C(N(C(C2)C)C(=O)C)C(S(=O)(=O)N3CCN(CC3)C(=O)C=4OC=CC4)=C1
| 0.651587 | 5.715873 | 2.415873 | 4.115873 | 4.215873 |
O(CCCN1C2=NC=3C(N=C2C(=C1N)C(=O)NC(CC)C)=CC=CC3)C
| 0.635507 | 4.055069 | 3.255069 | 3.355069 | 3.755069 |
O(C(=O)C=1NC(=C(C1C)C(=O)C)C)CC(=O)NC2=NOC(=C2)C
| 0.642586 | 5.825858 | 4.825858 | 5.325858 | 5.125858 |
S(=O)(=O)(NC=1SC=C(N1)CC(OCC)=O)C=2C=3C=4C(N(C(=O)C4C=CC3)CC)=CC2
| 0.560124 | 4.80124 | 3.70124 | 4.20124 | 4.10124 |
O=C1N(C(=O)N(C=2N=C(N(C21)C)N3N=C(C=C3C)C)C)C
| 0.619509 | 4.49509 | 4.69509 | 4.09509 | 3.49509 |
O=C(N(C1CCCCC1)C(C2=CC=NC=C2)C)NC=3C=CC(OCC)=CC3
| 0.742718 | 5.727178 | 5.827178 | 5.827178 | 4.927178 |
S(C=1N(CC=2OC=CC2)C(=NN1)CSC3=NC(=CC(=N3)C)C)CC(=O)N
| 0.459958 | 2.399581 | 2.399581 | 2.299581 | 2.499581 |
C=12C(=C(C)C3=C(C1C)C=CN=C3)C=4C=CC=CC4N2
| 0.48641 | 4.564102 | 3.564102 | 5.064102 | 3.764102 |
S1C2=NC=NC(SCC#N)=C2C(=C1C)C
| 0.592922 | 2.529225 | 2.129225 | 1.929225 | 1.529225 |
ClC1=CC=C(SCC=2N=C3SC=C(N3C2)C)C=C1
| 0.65422 | 4.042202 | 4.142202 | 3.942202 | 3.942202 |
BrC1=CC=C(C2NC=3SC4=C(C3C(=O)N2)CCC4)C=C1
| 0.821085 | 7.810853 | 7.010853 | 7.410853 | 5.810853 |
OC=1N(C(O)=CC1N(CC2=CC=CC=C2)C)C=3C=CC(=CC3)C(OC)=O
| 0.689243 | 5.892432 | 4.392432 | 5.192432 | 4.792432 |
O=C(C12CC3CC(C1)CC(C2)C3)C(C=4NC=5C(N4)=CC=CC5)C#N
| 0.930756 | 8.907561 | 8.107561 | 8.707561 | 7.507561 |
S1C=2CC3=C(C2N=C1NC(=O)C=4OC=CC4)C=CC(OC)=C3
| 0.627919 | 5.679193 | 2.679193 | 4.779193 | 4.379193 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC2=NC(=CC=C2)C)C=3C4=NSN=C4C=CC3
| 0.698975 | 6.689749 | 4.689749 | 6.789749 | 5.289749 |
S1C(C(=O)N2CCCC2)C(N(C=3C(=CC=CC3)C#N)C1=S)=N
| 0.843036 | 6.330356 | 6.330356 | 5.930356 | 4.430356 |
S1C=2N=C(N(N3C(=CC=C3C)C)C(=O)C2C(=C1)C=4SC=CC4)C
| 0.547395 | 3.17395 | 1.67395 | 1.27395 | 2.07395 |
S1C2=C(CCC2)C3=C1N=C(N=C3NS(=O)(=O)C=4C(=CC=CC4)C)C
| 0.775473 | 7.254729 | 6.354729 | 6.454729 | 6.154729 |
BrC=1C=CC(C(=O)COC2=NC(=CC(=C2C#N)C)C)=CC1
| 0.794671 | 6.746707 | 5.846707 | 6.146707 | 6.046707 |
S1C2=C(C(=C1NC(=O)CCCN3CCOCC3)C(OCC)=O)CC(OC2)(C)C
| 0.696808 | 5.368077 | 3.168077 | 4.668077 | 4.368077 |
O1CCN(CC1)CCNC(=O)C=2C3=NC=4C(N=C3N(C2N)C5=CC=6OCOC6C=C5)=CC=CC4
| 0.464232 | 4.942324 | 1.442324 | 3.042324 | 4.542324 |
P(OCC1=CC=CC=C1)(OCC2=CC=CC=C2)(=O)O
| 0.821277 | 6.512769 | 6.012769 | 4.812769 | 5.812769 |
S(C1=C(OC(=O)C=2OC=CC2)N(N=C1C)C(C)(C)C)C3=CC=CC=C3
| 0.621738 | 4.017384 | 3.917384 | 3.917384 | 3.817384 |
S1C2=NC(N3CCOCC3)=C4C(=C2C5=NC=NC(NCCN6CCOCC6)=C15)CCC4
| 0.647908 | 6.579076 | 3.479076 | 5.279076 | 5.379076 |
FC(F)(F)C1N2N=C(C=C2NC(C1)C3=CC=C(C=C3)C)C(=O)NCCN4CCOCC4
| 0.752889 | 7.428887 | 4.128887 | 6.228887 | 6.028887 |
S1C(CNC(=O)CN2C(=CC=C2)C(=O)C=3C=CC=CC3)=CC=C1
| 0.708455 | 5.88455 | 5.48455 | 4.78455 | 5.28455 |
ClC=1C=C2N=C(SC2=CC1)SCC=3OC(=CC3)C(OC)=O
| 0.512422 | 3.524217 | 2.824217 | 2.824217 | 2.424217 |
O=C1C(=C2N(C3=C(C(=O)N2)C=CC=C3)C1)C4=CC=CC=C4
| 0.868265 | 8.982651 | 8.582651 | 7.482651 | 6.682651 |
O(CC)C(=O)/C(=C/1\N=CN(C=C1)C)/C#N
| 0.379959 | -0.00041 | -0.50041 | -0.20041 | -0.40041 |
O(C1=C2C(C(=O)N(C3=CC=4CCCC4C=C3)C2=O)=CC=C1OC)C
| 0.814951 | 7.949506 | 7.249506 | 7.049506 | 6.049506 |
OC=1C(C=2NN=C(C2C3=CC=C(OC)C=C3)C)=CC=C(OCC(=C)C)C1
| 0.631264 | 5.912639 | 3.112639 | 4.212639 | 4.312639 |
O=C(NC=1N(N=C(C1)C)C2=NC(=CC(=N2)C)C)CN3C(CCCC3)CC
| 0.891403 | 8.114033 | 5.714033 | 7.414033 | 6.814033 |
BrC=1C(N2C(O)=C3C(N=C2SCC#N)=NN=C3)=CC=CC1
| 0.569496 | 2.494956 | 2.994956 | 2.894956 | 2.494956 |
S1C=2N(N=C(C=3C=CC(F)=CC3)C1)C(=NN2)CC=4C(F)=CC=CC4
| 0.73155 | 6.815502 | 6.815502 | 7.115502 | 6.215502 |
FC=1C(C2=C(C(OCCC)=NC(N)=C2C#N)C#N)=CC=CC1
| 0.935147 | 6.151467 | 6.251467 | 5.851467 | 5.251467 |
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