Dataset Viewer
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
⌀ |
|---|---|---|---|---|---|
C1=C(C2=C(C=C1O)OC(C(C2=O)=O)C3=CC=C(C(=C3)O)O)O | 0.463229 | 3.932294 | 3.132294 | 3.032294 | 2.332294 |
O=S(=O)(N1CCNCCC1)C2=CC=CC=3C2=CC=NC3 | 0.903457 | 6.634566 | 7.034566 | 6.534566 | 6.034566 |
C=1C=C2S/C(/N(CC)C2=CC1OC)=C\C(=O)C | 0.770003 | 4.700033 | 4.600033 | 4.700033 | 3.900033 |
C=1(N=C(C=2C=NC=CC2)C=CN1)NC=3C=C(NC(C4=CC=C(CN5CCN(CC5)C)C=C4)=O)C=CC3C | 0.389416 | 4.294162 | 2.494162 | 4.694162 | 4.094162 |
C1=CC=2C(=CNC2C=C1)C=3C=CN=CC3 | 0.632617 | 4.726173 | 4.226173 | 3.926173 | 4.026173 |
N1(C2=C(C(N)=NC=N2)C=N1)C3=CC=CC=C3 | 0.660076 | 5.500765 | 4.400765 | 4.200765 | 4.800765 |
C1(=C2C(C=CC=C2)=NC=N1)NC3=CC(OC)=CC=C3 | 0.774784 | 6.347838 | 6.647838 | 6.147838 | 5.647838 |
N1C(N(C(C2=CC=CC=C12)=O)CCN3CCC(CC3)=C(C=4C=CC(=CC4)F)C=5C=CC(=CC5)F)=S | 0.353172 | 4.63172 | 0.73172 | 2.13172 | 3.03172 |
C1(O[C@@H](CC(C(=CC([C@H]([C@H](C([C@@H](C[C@@H](C=CC=CC=C([C@H](C[C@H]2O[C@](C(C(N3[C@H]1CCCC3)=O)=O)(O)[C@@H](CC2)C)OC)C)C)C)=O)OC)O)C)C)=O)[C@@H](C[C@H]4C[C@@H](OC)[C@H](O)CC4)C)=O | 0.202205 | -8.077947 | -3.377947 | -1.777947 | 0.422053 |
O=C1C=2C=3C(=NNC3C=CC2)C4=C1C=CC=C4 | 0.494951 | 4.649512 | 3.549512 | 4.249512 | 3.549512 |
C1=CC=C2C(=C1)C=C(C=C2)C(CCN(CC3=CC=CC=C3)C(C)C)=O | 0.54588 | 5.558797 | 4.458797 | 4.258797 | 3.758797 |
C1COCCN1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(Cl)=C(F)C=C4)OC | 0.517855 | 5.078545 | 2.778545 | 3.578545 | 4.078545 |
N1(C2=NC=NC(=C2C(=N1)C=3C=CC(=CC3)C)N)C(C)(C)C | 0.743612 | 6.236116 | 6.336116 | 5.436116 | 4.836116 |
C=1(C(F)(F)F)C(=CC=C(NC(NC2=CC=C(OC=3C=C(C(=O)NC)N=CC3)C=C2)=O)C1)Cl | 0.46134 | 5.713395 | 3.313395 | 5.213395 | 3.913395 |
C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N | 0.458087 | 3.080872 | 2.480872 | 2.680872 | 2.180872 |
C=12C(=NC=NC1C=C(C(=C2)OCCOC)OCCOC)NC=3C=C(C#C)C=CC3 | 0.417884 | 2.378841 | 1.378841 | 2.078841 | 1.778841 |
C1=2C=3C=4C(OC1=O)=C(C(=CC4C(OC3C(=C(C2)O)O)=O)O)O | 0.216285 | 1.762845 | -0.337155 | 0.462845 | -0.437155 |
C1(=CC=CC=2C1=CC=NC2)S(N([C@@H](CC3=CC=C(C=C3)OS(C=4C=5C(C=CC4)=CN=CC5)(=O)=O)C(N6CCN(C7=CC=CC=C7)CC6)=O)C)(=O)=O | 0.176874 | 4.168741 | -0.931259 | 3.168741 | 1.368741 |
S1C=2C(N=C1NC(=O)CC=3SC=CC3)=CC=CC2 | 0.793436 | 6.434359 | 6.034359 | 5.434359 | 5.334359 |
C1(/C(/C2=C(C=CC=C2)N1)=C\C3=C(C=C(N3)C)C)=O | 0.736504 | 6.265044 | 6.265044 | 5.565044 | 5.565044 |
FC=1C(N2CC3C(C3N)C2)=NC=4N(C=5C(F)=CC(F)=CC5)C=C(C(=O)C4C1)C(=O)O | 0.676419 | 5.864188 | 3.264188 | 5.264188 | 5.564188 |
C1=C(C(NC=2C(=CC=CC2Cl)C)=O)SC(NC3=CC(=NC(C)=N3)N4CCN(CCO)CC4)=N1 | 0.465717 | 4.457173 | 1.257173 | 3.857173 | 2.557173 |
ClC=1C(OCC=2SC(=C(N2)C)C3=NC(=NC=C3)N)=CC=CC1 | 0.787705 | 6.677048 | 5.977048 | 6.377048 | 6.377048 |
FC(F)(F)OC1=CC=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)C(=O)N | 0.707255 | 7.472549 | 5.772549 | 6.972549 | 6.172549 |
BrC=1C=C2C3=C(NC2=CC1)C=4C(NC(=O)C3)=CC=CC4 | 0.641661 | 5.41661 | 6.01661 | 5.71661 | 4.21661 |
C=1(C(=CC=2N=CC(=NC2C1)C=3C=CC=CC3)C)C | 0.637549 | 5.675492 | 4.875492 | 5.275492 | 3.875492 |
NC1=NC=NC=2N(C3CCCC3)C=C(C12)C4=CC=C(C=C4)OC5=CC=CC=C5 | 0.508549 | 5.985487 | 2.685487 | 4.085487 | 4.985487 |
C1(=[N+](C=2C=C(C3=NC4=CC=CC=C4S3)C=CC2N1C5=CC=CC=C5)CC)C=CN(C6=CC=CC=C6)C | 0.229962 | 4.099618 | -1.000382 | 1.799618 | 1.499618 |
C1=C2C3=C(N(C)N=C2N)N=CN=C3N1[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O | 0.503084 | 3.030837 | 3.030837 | 2.830837 | 1.530837 |
ClC1=CC(NC2=NC=NC=3C2=CC(OC)=C(OC)C3)=CC=C1 | 0.786994 | 6.469936 | 6.369936 | 5.469936 | 5.869936 |
C12=NC=NC(=C1C(=NN2C(C)(C)C)C3=CC=C(C=C3)Cl)N | 0.746762 | 6.167618 | 6.167618 | 5.367618 | 4.767618 |
C=1(C(=CC(=CC1)Cl)Cl)C(CN2C=NC=C2)OCC3=CC=C(C=C3)Cl | 0.539187 | 4.391872 | 3.991872 | 2.891872 | 3.091872 |
N1C(=C(C2=CC=C(C=C2)F)N=C1C3=CC=C(S(=O)C)C=C3)C=4C=CN=CC4 | 0.561614 | 5.21614 | 2.01614 | 5.41614 | 4.91614 |
C1(CC2=CC=NC=C2)=NN=C(C=3C1=CC=CC3)NC4=CC=C(C=C4)Cl | 0.563825 | 5.038253 | 3.938253 | 4.838253 | 3.838253 |
C1(=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)O)O | 0.692341 | 5.523408 | 4.923408 | 4.523408 | 4.223408 |
C=1(C=C2C(=NC=NC2=CC1OCCCN3CCCCC3)N4CCN(CC4)C(NC=5C=CC(=CC5)OC(C)C)=O)OC | 0.344053 | 2.240525 | 0.140525 | 1.240525 | 2.040525 |
C(C(C1=CC=C(C=C1)CC(C)C)C)(O)=O | 0.8216 | 5.715995 | 5.115995 | 4.715995 | 4.715995 |
C=1(C(=CC(=CC1)Cl)Cl)C(CN2C=NC=C2)OCC=3C(=CC(=CC3)Cl)Cl | 0.461691 | 3.216906 | 2.616906 | 2.616906 | 2.016906 |
N1(CCOCC1)C=2OC3=C(C=CC=C3C4=CC=CC=C4)C(C2)=O | 0.728379 | 6.583789 | 5.883789 | 5.083789 | 5.783789 |
C=1C=CC=2NC(/C(=C\C3=C(C=C(C=C3OC)OC)OC)/C2C1)=O | 0.881013 | 7.110126 | 7.610126 | 6.210126 | 5.310126 |
O1C2=CC=3C=4[N+](=CC=5C(C4C=CC3C=C2OC1)=CC=C(OC)C5OC)C | 0.408941 | 4.089405 | 1.689405 | 0.389405 | 2.489405 |
ClC=1C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)=C(O)C(Cl)=CC1Cl | 0.550693 | 3.20693 | 3.30693 | 2.90693 | 2.00693 |
C1=2C=CC(OC1=C(C3=C(C=CO3)C2)OC)=O | 0.586359 | 3.96359 | 3.26359 | 3.56359 | 3.16359 |
O=C([C@@H](CS)C)N1[C@H](C(O)=O)CCC1 | 0.681611 | 2.416111 | 2.316111 | 2.516111 | 2.016111 |
ClC=1C=CC=CC1C(C=2C=CC=CC2)(C3=CC=CC=C3)N4C=CN=C4 | 0.454545 | 2.14545 | 0.34545 | 2.04545 | 1.74545 |
O=C1NC=2C(NC=3C1=CC=CC3)=CC=CC2 | 0.701388 | 6.813883 | 5.513883 | 5.713883 | 5.213883 |
C(C#N)(C#N)=CC1=CC=C(C=C1)OC | 0.661288 | 3.612882 | 2.812882 | 2.512882 | 2.412882 |
ClC=1C=C(C=CC1)NC2=C3N=CN(C3=NC(=N2)N[C@H](C(C)C)CO)C(C)C | 0.560886 | 3.808865 | 3.808865 | 3.408865 | 3.008865 |
C=1C=CC2=C(C1)OC(=CC2=O)C=3C(=C(C=CC3)OC)N | 0.724612 | 6.446124 | 6.046124 | 5.046124 | 4.546124 |
N=1C(=C(CC2=CC(OC)=C(C(=C2)OC)OC)C=NC1N)N | 0.853356 | 6.033555 | 5.433555 | 5.933555 | 5.433555 |
C(=O)(NC=1C=2C(C(=CC1)OCCN3CCOCC3)=CC=CC2)NC4=CC(=NN4C5=CC=C(C=C5)C)C(C)(C)C | 0.308784 | 3.987843 | 0.987843 | 3.387843 | 2.287843 |
C1C[C@@H](OC(C=2C(CCCCC[C@H](C1)O)=CC(=CC2O)O)=O)C | 0.63804 | 5.780402 | 4.380402 | 5.780402 | 4.280402 |
N1C2=C(C=CC=C2)C(=CC1(C)C)C | 0.634429 | 4.444287 | 3.344287 | 3.644287 | 3.744287 |
O=C1NC2=C(C1=CC=3NC(=CC3C)C)C=CC=C2 | 0.736504 | 7.165044 | 6.265044 | 5.765044 | 5.365044 |
C=1(N=C(Cl)C(=NC1N)N)C(N=C(N)N)=O | 0.344092 | 0.740915 | 0.440915 | 0.140915 | 0.440915 |
C12=C(C(NC=3C=C(N)C=C(C3)Cl)=NC(=N1)N[C@H](C(C)C)CO)N=CN2C(C)C | 0.443193 | 2.931928 | 0.331928 | 2.331928 | 2.131928 |
C1=2C(=NC=CC1=CC(OC)=C(C2)OC)CC=3C=C(OC)C(=CC3)OC | 0.682418 | 5.824185 | 4.524185 | 5.024185 | 4.724185 |
C=1C(O)=CC(O)=C2C(=O)C(=COC12)C3=CC=C(O)C=C3 | 0.631833 | 6.418329 | 5.418329 | 4.518329 | 4.818329 |
N=1C(=NC(NC2=NNC(=C2)C)=CC1N3CCN(C)CC3)SC=4C=CC(NC(C5CC5)=O)=CC4 | 0.456816 | 4.568163 | 1.268163 | 3.068163 | 3.168163 |
SC1=C2C(=NC=3C1=CC=CC3)C(OC)=CC=C2OC | 0.569441 | 3.694412 | 2.394412 | 3.194412 | 2.394412 |
N1=CN=C2N(N=C(CC3=C4C(=CC=C3)C=CC=C4)C2=C1N)C(C)(C)C | 0.604472 | 6.044723 | 5.044723 | 3.744723 | 4.044723 |
N1C(CC2=C(C3=C1C=CC=C3)NC4=C2C=C(C=C4)N(=O)=O)=O | 0.532981 | 5.429812 | 5.829812 | 4.929812 | 3.929812 |
C=1(C(C=2C=CC(=NC2N(C1)CC)C)=O)C(=O)O | 0.849524 | 6.195237 | 5.495237 | 5.895237 | 5.395237 |
ClC=1C=CC(C(=O)N2C3=C(C(=C2C)CC(=O)O)C=C(OC)C=C3)=CC1 | 0.767807 | 6.078065 | 7.378065 | 4.878065 | 5.878065 |
C(C(OC1=CC=C(C(C=2C=CC(=CC2)Cl)=O)C=C1)(C)C)(OC(C)C)=O | 0.554062 | 4.640619 | 3.340619 | 3.540619 | 3.440619 |
C1=2C3=CC=CC1=C(C=CC2C=4N(C3=O)C=5C=CC=CC5N4)C(O)=O | 0.515174 | 5.451737 | 5.651737 | 4.751737 | 3.851737 |
ClC1=CC=C(CNC2=NN3C(=NN=C3C=C2)C=4C=CC=CC4)C=C1 | 0.610828 | 6.60828 | 3.80828 | 5.40828 | 5.60828 |
S(NC(=O)C)(C1=CC=C(C=C1)N)(=O)=O | 0.682817 | 4.228174 | 3.128174 | 3.128174 | 3.628174 |
CN(C)CCCN1C=C(C2=C1C=CC=C2)C=3C(=O)NC(=O)C3C=4C5=CC=CC=C5NC4 | 0.475209 | 3.652091 | 1.652091 | 2.152091 | 2.752091 |
N1(C2=C(NC=N2)C(N(C1=O)C)=O)C | 0.562472 | 2.124722 | 1.524722 | 1.624722 | 1.524722 |
C12=C(C=CC=C1)NC(N2C3CCN(CC3)CC4=CC=C(C=C4)C=5C(=NC=6C(=CC7=C(C6)N=CN7)N5)C8=CC=CC=C8)=O | 0.26105 | 5.510497 | 1.310497 | 3.210497 | 3.810497 |
C1(NC=2C(=CC=CC2C)C)=NCCCS1 | 0.78561 | 5.256101 | 5.456101 | 4.956101 | 4.456101 |
FC1=CC=C(C=2N=C(NC2C3=CC=NC=C3)C=4C=CC(N(=O)=O)=CC4)C=C1 | 0.416227 | 3.662267 | 3.362267 | 3.962267 | 3.462267 |
O=C1C(C(=O)C2=C1C=CC=C2)C3=NC=4C(C=C3)=CC=CC4 | 0.638329 | 6.58329 | 6.08329 | 6.08329 | 6.28329 |
FC1=CC=C(C=2N=CN(C3CCNCC3)C2C=4N=C(N=CC4)N)C=C1 | 0.76716 | 6.971599 | 6.271599 | 6.771599 | 5.171599 |
C1=2N=C(C3=CSC=N3)NC1=CC=CC2 | 0.657283 | 3.772828 | 3.472828 | 3.372828 | 3.572828 |
C=1(N(C=NC1C2=CC=C(C=C2)F)C3CCC(CC3)O)C=4N=C(N=CC4)OC | 0.761231 | 6.312309 | 6.112309 | 5.012309 | 4.812309 |
BrC1=CC(F)=C(NC2=NC=NC3=CC(OCC4CCN(CC4)C)=C(OC)C=C32)C=C1 | 0.541529 | 5.21529 | 2.21529 | 4.51529 | 4.31529 |
C=1(SC2=C(C(Cl)=CC(=C2)Cl)O)C(=C(Cl)C=C(C1)Cl)O | 0.707921 | 4.079213 | 5.279213 | 3.879213 | 4.079213 |
C1(CCN(CC1)CCCC(C=2C=CC(=CC2)F)=O)(C=3C=CC(=CC3)Cl)O | 0.759345 | 7.593453 | 6.193453 | 6.293453 | 6.393453 |
C1=CC(O)=CC=C1C=2OC3=C(C(C2)=O)C(=CC(=C3)O)O | 0.631833 | 5.618329 | 5.418329 | 5.118329 | 3.818329 |
C1=CC(F)=C(C=2C=CC(CCCC(NC=3C=CC(=CC3)O)=O)=CC2)C=C1 | 0.604007 | 6.54007 | 4.54007 | 5.44007 | 5.24007 |
O=C(N(C1=CC=CC=C1)C2=CC=CC=C2)NC | 0.837717 | 5.677167 | 6.077167 | 5.577167 | 4.677167 |
FC1=CC=C(C=2N=C(NC2C3=CC=NC=C3)C=4C=CC(=O)CC4)C=C1 | 0.782688 | 8.426883 | 7.326883 | 7.226883 | 6.726883 |
C=1C=C(C=CC1S(N)(=O)=O)C(O)=O | 0.704946 | 4.249457 | 3.549457 | 3.349457 | 3.449457 |
N12N=C(NCC3=CC=C(C=C3)C)C=CC1=NN=C2C=4C=CC=CC4 | 0.623534 | 6.83534 | 5.33534 | 5.63534 | 5.73534 |
C1=C(C=CC(=C1)N)S(=O)(=O)NC=2N=C(C=C(N2)C)C | 0.828527 | 5.985267 | 6.185267 | 6.685267 | 5.485267 |
C=1(C=CC(=CC1Cl)N(=O)=O)NC(=O)C=2C(=CC=C(C2)Cl)O | 0.66118 | 5.911804 | 5.611804 | 4.711804 | 4.411804 |
O=N(=O)C=1C=CC(N=S(O)(=O)C)=C(C1)OC2=CC=CC=C2 | 0.686507 | 4.665066 | 2.465066 | 4.365066 | 4.365066 |
FC1=CC=C(C=C1)C=2N=C3SCCN3C2C=4C=CN=CC4 | 0.719438 | 5.594382 | 5.294382 | 5.194382 | 4.394382 |
C=1(C=CC=CC1NC=2C=C(C=CC2)C(F)(F)F)C(=O)O | 0.888225 | 8.382248 | 7.882248 | 7.582248 | 7.082248 |
S(C=1C=CC(=CC1)N)(C=2C=CC(=CC2)N)(=O)=O | 0.791627 | 6.416267 | 5.416267 | 5.416267 | 4.316267 |
C(=C(\C=1C=CC=CC1)/CC)(\C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3 | 0.450573 | 3.005727 | 0.105727 | 2.505727 | 1.705727 |
C=1C=C(C=CC1)C(OCCN(C)C)C=2C=CC=CC2 | 0.78455 | 5.445504 | 5.445504 | 4.945504 | 4.245504 |
C(OC=1C=[N+](C)C=CC1)(N(C)C)=O | 0.593415 | 1.934153 | 1.634153 | 1.534153 | 1.334153 |
ClC1=CC=C(S(=O)(=O)NC(=O)NCCC)C=C1 | 0.879458 | 6.294577 | 5.994577 | 6.194577 | 5.694577 |
C=1(C=C(C(CNC(CCC2=CC=CC=C2)C)O)C=CC1O)C(=O)N | 0.596839 | 5.26839 | 4.36839 | 4.16839 | 4.16839 |
ClC=1C=C(C(=O)NCCC2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C(OC)=CC1 | 0.51918 | 5.791797 | 2.191797 | 5.691797 | 4.691797 |
C=1C=C(S(/C=C/C#N)(=O)=O)C=CC1C | 0.694701 | 4.347014 | 3.247014 | 3.447014 | 3.047014 |
[N+](C)(C)(C1=CC(OC(N(C)C)=O)=CC=C1)C | 0.717081 | 4.170811 | 3.570811 | 3.670811 | 2.670811 |
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