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
⌀ |
|---|---|---|---|---|---|
O1N=C(N)C=2C(C3=CC(O)=CC=C3)=CC=CC12 | 0.668786 | 6.487861 | 5.087861 | 5.087861 | 4.987861 |
C1=C2C3=C(C=C1)N(N=C3C=4C(C2=O)=CC=CC4)C | 0.46865 | 4.186504 | 3.386504 | 3.486504 | 2.386504 |
C=1C(Cl)=CC=CC1NC=2N=C(N=C3C2N=CN3C(C)C)NCCO | 0.6349 | 4.449003 | 4.849003 | 4.549003 | 3.849003 |
C(\C(\C1=CC=C(C=C1)O)=C\C)(/C=2C=CC(=CC2)O)=C/C | 0.796672 | 6.666719 | 6.466719 | 6.166719 | 5.166719 |
C1(=CC(C=2C=CC=CC2)=NC=3C1=CC=CC3)C(=O)O | 0.754497 | 7.344966 | 6.444966 | 5.944966 | 5.244966 |
C1(C(C(=O)C=2C1=CC=CC2)C=3C=CC=CC3)=O | 0.695113 | 6.151126 | 5.551126 | 5.551126 | 5.351126 |
C1=CC=CC=2SC3=CC=CC=C3NC21 | 0.589075 | 3.89075 | 3.09075 | 3.69075 | 3.09075 |
O1CCN(/N=C/C=2OC(N(=O)=O)=CC2)C1=O | 0.43331 | 1.433098 | 1.333098 | 1.033098 | 1.133098 |
C1(=C2O[C@@H]3[C@]45C2=C(C[C@H]([C@@]4(CCC3=C)O)N(CC6CC6)CC5)C=C1)O | 0.813194 | 6.731937 | 7.531937 | 4.631937 | 5.431937 |
N1(C(CC2(CC1=O)CCCC2)=O)CCCCN3CCN(C4=NC=CC=N4)CC3 | 0.551663 | 4.41663 | 3.21663 | 4.71663 | 3.21663 |
C=1C(C(NCC2=CC=CC=C2S(N)(=O)=O)=O)=NC(=C(C#N)C1N)OCC | 0.662341 | 5.523411 | 4.123411 | 4.423411 | 4.523411 |
[C@]12([C@H]([C@@H]3CC[C@@H]4[C@@]([C@H]3C(C1)=O)(CC[C@@H](O)C4)C)CC[C@@H]2C(=O)C)C | 0.794959 | 6.649586 | 6.249586 | 3.849586 | 6.149586 |
O1C=2C(C(C=C1C3=CC=CC=C3)=O)=CC=CC2 | 0.630772 | 6.107722 | 5.107722 | 5.007722 | 4.407722 |
C=12C3=C(C4=C5C1N(C6=CC=CC=C26)[C@]7(O[C@@H](N5C=8C=CC=CC48)C[C@H]([C@H]7OC)N(C(=O)C=9C=CC=CC9)C)C)C(NC3)=O | 0.287218 | 1.272184 | 0.872184 | 0.272184 | 2.672184 |
C1(C2=C(CCC3=C1C=CC=C3)C=CC=C2)=CCCNC | 0.829968 | 7.699678 | 7.099678 | 6.499678 | 6.499678 |
ClC=1N=C(N=C(NC2CCC(O)CC2)C1)C=3C4=C(NC3)N=CC=C4 | 0.634461 | 6.344615 | 5.544615 | 5.444615 | 4.844615 |
C=1C=C2C=C(C=CC2=CC1OC)CCC(C)=O | 0.801582 | 6.515823 | 5.615823 | 5.415823 | 5.415823 |
OC=1NC2=C(C1C3=NC=C(C=C3)CN4CCOCC4)C=C(C=C2)C#N | 0.768977 | 7.38977 | 4.68977 | 6.48977 | 5.68977 |
ClC1=CC=C(OC=2C=CC(N)=CC2)C=C1 | 0.781831 | 5.518307 | 5.118307 | 4.518307 | 4.118307 |
N1(C(=C2C3C=CC(C2=C1O)C3)O)C=4C=C(C)C(=CC4)C | 0.774667 | 6.146667 | 6.946667 | 6.446667 | 6.046667 |
C=1C(=C(C=C(C1)Cl)CC=2C=C(C=CC2O)Cl)O | 0.864713 | 6.747127 | 6.447127 | 6.547127 | 5.547127 |
C=1(N=CC(=CC1)C2=CN=C3C(=N2)N(CC(N3)=O)CC4CCOCC4)C(O)(C)C | 0.832144 | 8.621443 | 4.521443 | 7.821443 | 6.221443 |
O=C(NC(C1=CC=CC=C1)CN)C2=CC=C(C=3C=CN=CC3)C=C2 | 0.759222 | 7.292218 | 4.892218 | 6.292218 | 5.192218 |
[C@@]12([C@H]([C@H](N(C)C)C(C(C1=O)C(=O)N)=O)[C@@H](O)[C@H]3C(C2=O)C(C4=C(C=CC=C4O)[C@]3(O)C)=O)O | 0.294377 | 0.243773 | -1.256227 | -0.456227 | 0.543773 |
S(=O)(=O)(N)C1=CC=C(C=2C(=NOC2C)C=3C=CC=CC3)C=C1 | 0.804935 | 7.749353 | 6.349353 | 5.549353 | 5.649353 |
C1=C(C2=C(C=C1O)OC(C(C2=O)=O)C3=CC=C(C=C3)O)O | 0.689046 | 6.590457 | 5.890457 | 5.690457 | 4.690457 |
N1=CC=2C=C(C(N(C2N=C1NC3CCOCC3)C)=O)OC4=CC=C(C=C4F)F | 0.740427 | 7.104266 | 4.204266 | 6.704266 | 6.404266 |
C1=C(NCCCC)C=CC(=C1)C(OCCN(C)C)=O | 0.578688 | 2.886881 | 2.086881 | 2.186881 | 1.986881 |
N1(C2=C(C=CC=C2)SC=3C1=CC=CC3)CC(N(C)C)C | 0.832154 | 6.521539 | 6.721539 | 5.421539 | 5.021539 |
N=1C=C(C(NCC2CCC(CC2)CN)=NC1NCC3=CC=CC=C3Cl)N(=O)=O | 0.451419 | 4.114185 | 2.914185 | 3.614185 | 2.414185 |
ClC=1N=C(N=C(NC=2C=C(F)C(OC=3C4=C(NC=C4C)N=CC3)=C(F)C2)C1)N | 0.427117 | 4.571168 | 1.571168 | 3.971168 | 3.671168 |
C=1(O)C(=C(C=CC1CNNC(C(N)CO)=O)O)O | 0.244008 | -0.859924 | -1.159924 | -0.559924 | -1.459924 |
C=1(N=C2C(=C(N1)O)C(=NN2C=3C(=CC=CC3Cl)Cl)C(C)C)CC4=CC=C(C=C4)OCCO | 0.396225 | 3.062253 | -0.037747 | 3.262253 | 2.062253 |
ClC1=C(S(=O)(=O)N)C=C(C2(O)NC(=O)C3=C2C=CC=C3)C=C1 | 0.75604 | 5.860395 | 5.760395 | 5.460395 | 6.060395 |
C1(=C(OC=2C1=CC=CC2)CCCC)C(C3=CC(I)=C(C(=C3)I)OCCN(CC)CC)=O | 0.167647 | -0.923528 | -3.123528 | -1.023528 | -0.623528 |
C12=C(C=C(C=C1O)C(O)=O)C(C3=CC=CC(O)=C3C2=O)=O | 0.625 | 5.949996 | 5.049996 | 4.849996 | 4.649996 |
C=1(C(=CC(=CC1)Cl)Cl)C(SCC2=CC=C(C=C2)Cl)CN3C=NC=C3 | 0.471061 | 3.510606 | 3.610606 | 2.010606 | 2.110606 |
C=1(C=C(O)C=C(C1)O)C(CNC(C)(C)C)O | 0.629073 | 3.690731 | 2.990731 | 2.790731 | 2.690731 |
O1C=2C=C(CN3CCN(CC3)C4=NC=CC=N4)C=CC2OC1 | 0.856312 | 6.663122 | 6.663122 | 6.663122 | 7.163122 |
S(=O)(=O)(N)C=1SC2=C(N1)C=CC(OCC)=C2 | 0.900283 | 5.902834 | 5.802834 | 5.702834 | 5.502834 |
C=1C=CC=2NC(/C(=C\C=3NC(=C(C3C)C(OCC)=O)C)/C2C1)=O | 0.674722 | 6.247222 | 5.247222 | 4.947222 | 4.647222 |
N(C=1N=CC=CC1)(CC=2C=CC(=CC2)OC)CCN(C)C | 0.781767 | 5.417669 | 5.217669 | 5.217669 | 4.617669 |
C=1C(C(NCC2=CC=C(C=C2)S(C)(=O)=O)=O)=NC(=C(C#N)C1N)OCC | 0.776874 | 6.668738 | 3.668738 | 6.468738 | 5.468738 |
ClC=1N=C(NC(C)C)N=C(NCC)N1 | 0.801863 | 3.918633 | 4.518633 | 4.218633 | 3.718633 |
C1=CC=C2C(=C1)/C(=C\C3=C(NC4=C3C=CC=C4)Cl)/C(=O)N2 | 0.645274 | 6.352744 | 5.752744 | 5.852744 | 4.752744 |
C1(NC=2C(C(O)=O)=CC=CC2)=C(C(=CC=C1)Cl)C | 0.874855 | 7.148545 | 7.048545 | 6.648545 | 6.248545 |
C1(=C(SC(=N1)CC)C2=CC(NC(=O)C=3C=CC=CC3)=NC=C2)C=4C=C(C)C=CC4 | 0.448006 | 5.180056 | 1.380056 | 5.080056 | 4.180056 |
N1(C=2C(C3=C1C4=C(C=5C3=C(NC5)O)C6=C(N4CCC#N)C=CC=C6)=CC=CC2)C | 0.415235 | 4.052348 | 0.452348 | 0.552348 | 2.752348 |
O1C2(N3C4=C5N(C=6C(C5=C7C(=C4C=8C3=CC=CC8)CNC7=O)=CC=CC6)C1CC(NC)C2OC)C | 0.405842 | 5.658425 | 0.458425 | 0.358425 | 3.058425 |
CC(C)(C)C1=CC(C=C(C#N)C#N)=CC(=C1O)Br | 0.800464 | 5.504636 | 5.304636 | 4.404636 | 4.604636 |
CC=1C=NC=C2C=CC=C(C12)S(N3CCCN(C[C@H]3C)C(CN)=O)(=O)=O | 0.865633 | 7.256327 | 6.656327 | 4.656327 | 6.056327 |
CC1=NC=2C=C3C(=CC2N1C)N=CC(C4=CC=CS4)=N3 | 0.535283 | 3.552834 | 2.952834 | 3.052834 | 2.752834 |
C=1(C=C(C=2C(C=C(OC2C1C3C(CN(CC3)C)O)C=4C=CC=CC4Cl)=O)O)O | 0.609599 | 5.195989 | 4.195989 | 2.595989 | 3.495989 |
O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)CC2)C[C@H]1C#N)C)C | 0.724744 | 5.447441 | 3.647441 | 2.647441 | 4.647441 |
COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N)C=C2OC)C=C1 | 0.662118 | 6.221176 | 3.421176 | 5.521176 | 5.121176 |
O1C(=O)C(C(CC(=O)C)C2=CC=C(N(=O)=O)C=C2)C(=O)C=3C1=CC=CC3 | 0.268953 | 1.389532 | 2.189532 | -0.310468 | 0.189532 |
C1=CC2=C(C=C1/C=C/3\C(NC(=O)S3)=O)N=CC=N2 | 0.790464 | 6.00464 | 5.80464 | 6.20464 | 5.50464 |
CC1(O[C@]2([C@]3(C[C@@H]([C@@]4([C@]5(C=CC(CC5=C(C[C@H]4[C@@H]3C[C@H]2O1)F)=O)C)F)O)C)C(O)C=O)C | 0.626216 | 3.962161 | 2.662161 | 2.062161 | 3.462161 |
N1(C=2C(OC)=CC=CC2)CCN(CC1)CC(COC=3C=4C(=CC=CC4)C=CC3)O | 0.667651 | 7.076511 | 3.876511 | 5.576511 | 4.376511 |
C1=2C(NC3=C(C=CC=C3)N(C(CN4CCN(CC4)C)=O)C1=C(SC2)C)=O | 0.882685 | 6.826849 | 6.226849 | 7.326849 | 7.826849 |
C1=CC=2C(=C(C=CC2)OC(NC)=O)C=C1 | 0.769567 | 5.59567 | 4.89567 | 4.99567 | 5.09567 |
ClCC(=O)[C@]1(OC(=O)CCC)[C@@]2([C@H]([C@H]3[C@@](F)([C@@]4(C(=CC3)CC(=O)C=C4)C)C(=O)C2)C[C@@H]1C)C | 0.324895 | 1.048955 | -0.551045 | -0.551045 | -0.051045 |
C1(=C(N=CC(=C1)C=2C=CN=CC2)O)N | 0.707961 | 4.579611 | 3.879611 | 3.879611 | 3.879611 |
C1=CC=CC(=C1CC=C)OCC(CNC(C)C)O | 0.693681 | 3.936808 | 3.636808 | 3.736808 | 3.836808 |
N=1C=2N(C=C(C3=CC=C(OC)C=C3)C1)N=CC2C4=CSC=C4 | 0.571005 | 4.510047 | 3.110047 | 4.010047 | 3.510047 |
C=1(C=C(N(=O)=O)C=CC1)C=2OC(=CC2)/C=N\N/C(=N/N(=O)=O)/N | 0.362719 | 2.927195 | 2.327195 | 2.327195 | 2.227195 |
N1C(C=2C=CC(=CC2)OC)=NC(=C1C=3C=CN=CC3)CC | 0.791708 | 7.017082 | 6.617082 | 5.617082 | 6.017082 |
C=1C=CC=2N=C(N(C2C1)C3=CCN(CC3)CCCC(=O)C=4C=CC(=CC4)F)O | 0.655596 | 6.755958 | 5.555958 | 6.255958 | 5.955958 |
S1C(C=2N(N=NC2C(=O)NN=CC=3SC=CC3)C4=NON=C4N)=CC=C1 | 0.393814 | 3.038137 | 0.138137 | 2.838137 | 2.238137 |
FC1=C(C2=NN=C3NN=C(NC(=O)CCC)C3=C2)C=CC=C1F | 0.774474 | 8.044741 | 6.844741 | 6.344741 | 6.544741 |
O=C(N1CC=2C(CC1)=CC=CC2)C=3NC(=C(C3C)C(=O)C)C | 0.86605 | 8.160497 | 8.060497 | 7.560497 | 7.860497 |
S(C=1N(C=2C(=CC=C(C2)C)C)C(=NN1)CNC(=O)C=3OC=CC3)CC(=O)N4C=5C(CC4)=CC=CC5 | 0.394891 | 4.248908 | 0.348908 | 3.348908 | 3.548908 |
S(C=1N(C=2C(N1)=CC=CC2)C)CC=3N(C=4C(N3)=CC=CC4)CCO | 0.567835 | 4.478347 | 4.278347 | 4.078347 | 3.978347 |
S(C=1N(C(=NN1)CC2=CC=CC=C2)C3=CC=C(OCC)C=C3)CC4=C(ON=C4C)C | 0.367182 | 2.771824 | 1.671824 | 2.271824 | 2.671824 |
C1=CC(NS(C=2C=CC(=CC2)N)(=O)=O)=CC=C1S(N)(=O)=O | 0.711606 | 5.716056 | 4.816056 | 4.716056 | 4.716056 |
FC(F)(F)CN1C(=C(C=C1C)C(=O)CC#N)C | 0.767272 | 4.872724 | 4.272724 | 4.372724 | 4.172724 |
S(=O)(=O)(N1CCC(CC1)C(=O)NCCC=2C=C(OCC)C(OCC)=CC2)CC | 0.636841 | 5.068411 | 3.068411 | 4.068411 | 4.168411 |
C1=C(C(N)=O)C2=C(O)N(C3CCCCC3)C=C2C=C1 | 0.869141 | 7.29141 | 7.39141 | 7.39141 | 6.29141 |
N(C(=O)CC=1C=CC=CC1)C2=CC(C=3N=C4N(C=CS4)C3C5=CC=NC(NC6=CC=C(C=C6)N7CCOCC7)=N5)=CC=C2 | 0.21634 | 3.863403 | -0.036597 | 1.463403 | 3.963403 |
O=C(NC(C(OC)=O)CC(C)C)C(NC(OCC1=CC=CC=C1)=O)CCC(OC)=O | 0.412948 | 2.629479 | 1.429479 | 2.029479 | 2.229479 |
S1C2=C(C=3C1=NC=NC3N)C4=C(CC2)C=C(NC(=O)NC5=CC(=CC(=C5)C)C)C=C4 | 0.414096 | 6.340959 | 2.240959 | 4.840959 | 3.840959 |
C1(=C(C(=CC(O)=O)C2=C1C=CC(F)=C2)C)CC=3C=CC(S(O)=C)=CC3 | 0.607709 | 5.07709 | 3.67709 | 4.17709 | 4.77709 |
N1=C(C(=NN=C1N)C=2C=CC=CC2)C3=CC=CC=C3 | 0.756968 | 5.869678 | 5.669678 | 5.969678 | 4.569678 |
N1=CC=C2SC=C(C=3C=CC(=CC3)NC(NC4=CC(=CC=C4)C)=O)C2=C1N | 0.442957 | 5.729566 | 1.729566 | 3.929566 | 2.629566 |
FC(F)(F)C=1N=C(N=C(C1)C=2OC=CC2)NCCC=3C=C(OC)C(OC)=CC3 | 0.640612 | 6.106124 | 4.206124 | 5.406124 | 5.106124 |
S1C2=C(C(C3=CC4=C(NC(=C4)C)C(F)=C3)=C1)C(=NC=C2C=CC(=O)NC)N | 0.465081 | 5.050808 | 1.650808 | 4.950808 | 3.750808 |
FC(F)(F)C=1C(CN2N=NC(C=3C=C4C(NN=C4)=CC3)=C2)=CC=C(C1)C(F)(F)F | 0.487763 | 5.877635 | 3.777635 | 4.977635 | 4.477635 |
C1=CC(=CC=C1NC(=O)NC=2C=CC=C(C2)C)C=3C=4C(SC3)=NC=NC4N | 0.475034 | 5.850343 | 1.950343 | 4.650343 | 3.550343 |
O(CC1N(CCC=2C1=CC(OC)=C(OC)C2)C(=O)C=3OC=CC3)C=4C=CC(=CC4)C(OC)=O | 0.503603 | 3.936027 | 2.336027 | 3.536027 | 3.136027 |
FC(F)(F)C=1C=C(N2C(=O)C(NC2=O)(C)C)C=CC1N(=O)=O | 0.514937 | 3.849371 | 4.149371 | 2.749371 | 1.749371 |
S=C1N(CCCCCC(=O)N2CCN(C3CCCCC3)CC2)C(=O)C4=C(N1)C=C5OCOC5=C4 | 0.473443 | 4.934429 | 1.734429 | 5.034429 | 4.534429 |
O=C1N(C=2C(N(C1CC)C3CCCC3)=NC(=NC2)NC4=C(OC)C=C(C=C4)C(=O)NC5CCCCC5)C | 0.556654 | 6.166543 | 2.366543 | 4.366543 | 3.866543 |
IC=1C=2N(C=C(N2)C3=CC(Cl)=CC=C3)C(O)=NC1 | 0.667468 | 5.174685 | 5.074685 | 4.974685 | 3.474685 |
C1=CC=C(C(NC2=NC=C(S2)CC3=CC=CC=C3)=O)S1 | 0.789587 | 6.195867 | 5.195867 | 5.795867 | 5.595867 |
O1C2=NC=3C(C=C2C=C1C(=O)NCCCN4CCOCC4)=CC=C(OC)C3 | 0.672778 | 6.627781 | 3.227781 | 5.627781 | 4.627781 |
O=C1NCC=2C(C3=CC=C(NC4=NC=5C(N4)=CC=CC5)C=C3)=CC=CC21 | 0.522942 | 6.929421 | 2.929421 | 5.529421 | 4.929421 |
N1=CN=C(C2=CC(=C(C=C12)OC)OC)NC=3C=CC(=CC3)OCC=4C=CC=CC4 | 0.482969 | 5.129691 | 1.529691 | 3.629691 | 3.329691 |
O1C2=C(C=3C(N(C(=O)CN4CCN(CC4)CC5=CC=CC=C5)CCC3)C1=O)C=C(O)C=C2 | 0.588291 | 6.282908 | 3.682908 | 4.082908 | 3.982908 |
S=1(O)(O)=CC2=C(NC(=O)C34CC5CC(C3)CC(C4)C5)N(N=C2C1)C6=CC=C(F)C=C6 | 0.63743 | 6.074301 | 2.274301 | 3.174301 | 4.974301 |
P(OCC(=O)[C@]1(O)[C@@]2([C@H]([C@H]3[C@](F)([C@@H](O)C2)[C@@]4(C(=CC3)CC(=O)C=C4)C)C[C@H]1C)C)(O)(O)=O | 0.359749 | 2.897493 | 0.097493 | -0.602507 | 0.897493 |
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