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
⌀ |
|---|---|---|---|---|---|
N1(C=2C(SC3=C1C=CC=C3)=CC=C(C(F)(F)F)C2)CCCN4CCN(CCO)CC4
| 0.727812 | 6.478115 | 5.578115 | 5.478115 | 5.778115 |
S(C1=CC=C(C=C1)N2C(C3=CC=C(C)C=C3)=CC(C(F)(F)F)=N2)(N)(=O)=O
| 0.754105 | 7.341053 | 3.541053 | 5.841053 | 5.641053 |
C1CCC=2C(=C(NC(C3=CC=C(C(=C3)OC)OC)=O)SC2C1)C(N)=O
| 0.857474 | 7.474743 | 6.374743 | 6.674743 | 5.774743 |
C=1(N(C=2C=CC=CC2N1)C3CCN(CC3)CCCC(C4=CC=C(C=C4)F)C=5C=CC(=CC5)F)O
| 0.35271 | 5.527102 | 2.727102 | 3.227102 | 2.027102 |
C1(C2=C(C=CC=3C1=CC=CC3)C=CC=C2)=C4CCN(CC4)C
| 0.579165 | 4.091646 | 3.691646 | 2.691646 | 3.591646 |
C1=CC=C2SC3=CC=C(C=C3N(C2=C1)CCCN4CCN(CC4)CCO)Cl
| 0.788661 | 7.186611 | 5.386611 | 6.086611 | 5.486611 |
O=C([C@H]1CC[C@@H](CC1)[C@@H](C)N)NC=2C=CN=CC2
| 0.859809 | 6.098089 | 6.198089 | 5.798089 | 5.398089 |
C(C1CCN(CC1)CCCC(C=2C=CC(C(C)(C)C)=CC2)O)(C3=CC=CC=C3)(C=4C=CC=CC4)O
| 0.396949 | 4.469489 | 1.069489 | 3.769489 | 2.269489 |
O=C1N(CCC1)C(=O)C=2C=CC(OC)=CC2
| 0.707269 | 4.072687 | 4.272687 | 4.372687 | 3.972687 |
C1(=CC(C=2C(=C3C(=C(C2O1)OC)OC=C3)OC)=O)C
| 0.708571 | 4.985712 | 4.385712 | 5.085712 | 3.685712 |
C=12C(C(C(=O)NC3=NC=C(S3)C)N(S(C1C=CC=C2)(=O)=O)C)=O
| 0.822228 | 7.522285 | 7.022285 | 7.722285 | 6.322285 |
ClC=1C=CC(C=2C(=NC(=NC2N)N)CC)=CC1
| 0.856137 | 7.461371 | 6.361371 | 5.961371 | 5.961371 |
O=C(NC=1C=CN=CC1)C2CCC(CC2)C(N)C
| 0.859809 | 5.498089 | 6.198089 | 5.698089 | 4.298089 |
C\1(NC(S/C1=C\C2=CC3=C(C=C2)OC(O3)(F)F)=O)=O
| 0.802218 | 7.022176 | 6.522176 | 6.622176 | 5.922176 |
ClC1=C(C2=C3N(N=C(SC4=C(F)C=C(F)C=C4)C=C3)C=NC2=O)C(Cl)=CC=C1
| 0.426144 | 4.161444 | 1.161444 | 2.461444 | 2.261444 |
FC1=CC=C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(CO)(C)C)C=CN=C3OCC(C)C)C=C1
| 0.377452 | 3.374522 | -0.225478 | 2.574522 | 2.674522 |
[C@]12([C@@]3(C(CC(=O)C=C3)=CC[C@H]1[C@H]4[C@]([C@](C(C=O)O)(O)[C@H](C4)C)(C)C[C@@H]2O)C)Cl
| 0.369522 | 1.095218 | -0.004782 | -0.704782 | 0.095218 |
ClC1=NC(=NC(C=2C3=C(NC2)N=CC=C3)=C1)NC4CCC(O)CC4
| 0.634461 | 6.644615 | 5.444615 | 5.344615 | 4.444615 |
S(=O)(=O)(NC=1C(C=2C=C3NC=4C(NC(=O)C3=CC2)=CC(C5=CC(OC)=C(OC)C(OC)=C5)=CC4)=CC=CC1)C
| 0.271792 | 4.217919 | -0.182081 | 1.217919 | 1.417919 |
ClC=1N=C(N=C(NC2CCCCC2)C1)C=3C4=C(NC3)N=CC=C4
| 0.698818 | 7.088177 | 5.688177 | 5.888177 | 5.288177 |
N1(C=2N=C(N=C(NC=3NN=C(C3)C)C2)C=CC4=CC=CC=C4)CCN(CC1)C
| 0.713601 | 8.236006 | 3.936006 | 6.936006 | 6.936006 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(F)C=CC4)C=C3)=C1)C(=NC=C2C5=CN(N=C5)C)N
| 0.320352 | 5.303517 | 1.303517 | 3.903517 | 3.203517 |
O=C1N(CCCCC(=O)C)C(=O)N(C=2N=CN(C12)C)C
| 0.73149 | 4.9149 | 4.8149 | 4.5149 | 3.9149 |
O=C(C1=CC(C=2C=C3C(=NC2)NC=C3)=CC=C1)C
| 0.692677 | 6.126766 | 5.526766 | 5.426766 | 6.026766 |
C=1(C(N=C2C1C=CC=C2)=O)CC3=CC=C(C=C3)N(C)C
| 0.836988 | 7.469881 | 6.469881 | 6.669881 | 6.569881 |
C1(C(=O)OCCN(CC)CC)(C2CCCCC2)CCCCC1
| 0.652719 | 3.727189 | 4.027189 | 3.527189 | 3.527189 |
N1N=C2C(=C1C=3C=CC=CC3)OC=4C2=CC=CC4
| 0.540972 | 5.309722 | 4.709722 | 4.409722 | 4.009722 |
N=1C=CC=C2C1OC3=C2N=C(N=C3N4CCOCC4)C=5C=CC=C(O)C5
| 0.595934 | 5.359337 | 2.859337 | 5.059337 | 4.659337 |
O=C1N(C(N=C(C1C2=CC3=C(C=C2)C=CC=C3)C=4C=CN=CC4)=NCC(N)CC5=CC=CC=C5)C
| 0.466956 | 6.369555 | 1.869555 | 3.569555 | 2.669555 |
FC=1C(NC2=NC=3NC(=O)C(OC3C=C2)(C)C)=NC(NC4=CC(OC)=C(OC)C(OC)=C4)=NC1
| 0.470688 | 5.006881 | 1.406881 | 4.706881 | 3.406881 |
O=C(NC=1NN=C2C1C=C(C=3N=NN(C3)CC4=CC=CC=C4)C=C2)C=5C=C(OC)C(OC)=CC5
| 0.382806 | 5.128056 | 1.728056 | 4.128056 | 3.628056 |
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F
| 0.471834 | 1.918336 | 2.018336 | 2.418336 | 1.318336 |
[C@@H]1(C(N(C=2C=CC=CC2S[C@H]1C3=CC=C(C=C3)OC)CCN(C)C)=O)OC(=O)C
| 0.675792 | 4.157916 | 5.457916 | 3.257916 | 3.357916 |
S(O)(O)(=CCN1C(=NC=C1N(=O)=O)C)=CC
| 0.478199 | 1.081991 | 0.781991 | 1.381991 | 0.681991 |
C=1C=C(C2=CC(=C(S2)NC(=O)N)C(=O)N)C=CC1F
| 0.80174 | 6.617405 | 6.217405 | 5.717405 | 5.417405 |
N=1C=2C3=NC=CC=C3C=CC2C=CC1
| 0.49698 | 3.1698 | 2.3698 | 2.3698 | 2.3698 |
FC1=CC=2C(C(=O)NC2C=C1)=CC=3NC(=C(C3C)C(=O)NCCN(CC)CC)C
| 0.626303 | 5.963033 | 2.163033 | 4.063033 | 4.463033 |
FC=1C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(O)(C)C)C=CN=C3C)=CC=C(F)C1
| 0.522504 | 5.625038 | 2.225038 | 3.925038 | 4.025038 |
C=1(C(=CC=C(C1)S(C)(=O)=O)OC)C(NCCN(CC)CC)=O
| 0.77515 | 5.151498 | 5.051498 | 4.751498 | 4.551498 |
C=1(C=CC2=C(C1)NC(NC(OC)=O)=N2)SC3=CC=CC=C3
| 0.769596 | 7.095961 | 5.495961 | 5.895961 | 5.895961 |
C=1(C(=NSN1)OC[C@H](CNC(C)(C)C)O)N2CCOCC2
| 0.790985 | 4.909853 | 4.809853 | 4.909853 | 4.509853 |
C1C(CC2=CC[C@@H]3[C@@H]([C@@]2(C)C1)CC[C@]4([C@H]3CC[C@@]4(C(O)C=O)O)C)=O
| 0.595484 | 5.254838 | 3.454838 | 2.454838 | 3.054838 |
N1(CCN(CC1)C/C=C/C=2C=CC=CC2)C(C=3C=CC=CC3)C=4C=CC=CC4
| 0.596666 | 5.966661 | 2.766661 | 4.766661 | 6.066661 |
O=N(=O)C1=CC=2NC(=NC2C=C1)NC3=NC=C(C=C3)C
| 0.562497 | 4.524972 | 4.524972 | 4.224972 | 3.724972 |
O(C1=CC2=C(N=C(N=C2C=C1)C3=CC(NC(=O)CCC)=CC=C3)NC=4C=C5C(NN=C5)=CC4)CCN6CCCC6
| 0.197405 | 3.574051 | -0.425949 | 1.874051 | 2.674051 |
C1=CC(C(NNCCC(NCC2=CC=CC=C2)=O)=O)=CC=N1
| 0.526336 | 4.463361 | 3.463361 | 3.563361 | 3.163361 |
N1=C(N=C(C(=C1)C(F)(F)F)NCC2=CC=CN=C2N(S(C)(=O)=O)C)NC3=CC4=C(C=C3)NC(=C4)O
| 0.296395 | 4.363947 | -0.236053 | 3.063947 | 2.363947 |
C=1C=C(C=2CN(C)CC(C=3C=CC=CC3)C2C1)N
| 0.77404 | 6.0404 | 6.3404 | 5.5404 | 5.0404 |
C1=2N=C(C=C(N1N=CN2)N(CC)CC)C
| 0.756894 | 4.068944 | 3.668944 | 3.968944 | 3.568944 |
C1=C(NC(C=2C=NOC2C)=O)C=CC(=C1)C(F)(F)F
| 0.910823 | 7.60823 | 7.50823 | 7.20823 | 7.00823 |
C=1(N(CCCN1)C)COC(C(C=2C=CC=CC2)(C3CCCCC3)O)=O
| 0.834488 | 6.744884 | 6.744884 | 6.344884 | 6.544884 |
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC=C(O)C4)CC[C@@H]2O)C
| 0.75717 | 7.171697 | 7.371697 | 6.971697 | 5.171697 |
COC=1C=C2C(=NC=NC2=CC1OCCCN3CCCC3)OC=4C=CC=5NC(C)=CC5C4F
| 0.371025 | 3.810253 | 0.210253 | 2.110253 | 3.310253 |
O=C(NC=1C=C(C=NC1)C=CC2=CC=NC=C2)C(N)CC=3C=4C(NC3)=CC=CC4
| 0.473528 | 5.235277 | 1.735277 | 4.735277 | 4.135277 |
C=1(C(=O)CCC2=CC=CC=C2)C(OCC(O)CNCCC)=CC=CC1
| 0.486536 | 3.265357 | 2.765357 | 2.465357 | 2.265357 |
C=1(C=CC=C(C1C=2C=3C=C(C=CC3C4=C(CN2)C=NC(=N4)NC=5C=CC(=C(C5)OC)C(=O)O)Cl)F)OC
| 0.334716 | 5.247159 | 0.447159 | 2.547159 | 1.347159 |
BrC=1C(C[N+](CC)(C)C)=CC=CC1
| 0.71561 | 3.156101 | 3.256101 | 2.756101 | 2.956101 |
S1(N(C(C(=O)C2=C1C=CC=C2)C(NC=3N=CC=CC3)=O)C)(=O)=O
| 0.825064 | 7.450639 | 7.750639 | 7.250639 | 5.750639 |
ClC=1C=2C(C3=CC=C(C=C3)C(=O)N)=CNC2N=CC1
| 0.752001 | 7.320015 | 6.620015 | 5.620015 | 4.920015 |
C=1C=C2C(=NC=NC2=CC1OCCCN(CCO)CC)NC=3C=C(NN3)CC(NC4=CC=CC(=C4)F)=O
| 0.20254 | 1.2254 | -0.2746 | 1.7254 | 0.8254 |
OC(C1=CC=CC=C1)(C2=CC=CC=C2)CCN3CCCCC3
| 0.906713 | 7.567132 | 7.467132 | 7.367132 | 6.367132 |
C(C1=CC=C(C=C1)N(C)C)(C=2C=CC(=CC2)N(C)C)=O
| 0.79627 | 5.662697 | 4.962697 | 5.562697 | 4.862697 |
O1C(N2C3=NC=NC(NCC4=CC=CC=C4)=C3N=C2)CCCC1
| 0.801825 | 7.318252 | 5.718252 | 6.818252 | 5.818252 |
C=1(SC(=CN1)N(=O)=O)NC(NCC2=CC=C(C=C2)OC)=O
| 0.651209 | 5.512094 | 3.812094 | 4.312094 | 4.112094 |
C1CC(CC2=CC[C@@H]3[C@@H]([C@@]12C)[C@H](C[C@]4([C@H]3CC[C@@H]4C(C=O)O)C)O)=O
| 0.595377 | 4.053768 | 4.453768 | 1.853768 | 2.953768 |
C=1C(=C(C(=C(F)C1)Cl)C(OC2=CC(=CN=C2N)C3=CN(N=C3)C4CCNCC4)C)Cl
| 0.533055 | 5.230555 | 2.530555 | 4.430555 | 3.630555 |
C1=CN2C(C=C1)=C(C(=N2)C3=CC=CC=C3)C=4C=C5C(=NN4)NN=C5N
| 0.519331 | 6.39331 | 3.59331 | 5.19331 | 3.79331 |
C=1C(NC(=O)CC2=CC(=CC=C2OC)OC)=NC(=C(C#N)C1N)OCC
| 0.779551 | 6.495509 | 5.195509 | 5.195509 | 5.295509 |
C=1(C(=CC=CC1F)F)C(N2N=C(NC=3C=CC(=CC3)S(=O)(N)=O)N=C2N)=O
| 0.602789 | 6.027885 | 3.027885 | 4.927885 | 4.227885 |
C(C=1C=CC(=CC1)N)(=O)OCCCC
| 0.452921 | 1.329213 | 0.629213 | 0.529213 | 0.629213 |
FC(F)(F)C1=CC(NC(=O)NC2=CC=C(C3=C(N)C4=NC=CN=C4C=C3)C=C2)=CC=C1
| 0.377237 | 5.37237 | 1.67237 | 3.87237 | 3.87237 |
O=C(N1CC2=C(NN=C2NC(=O)C=3C=CC(N4CCN(CC4)C)=CC3)C1)C(OC)C5=CC=CC=C5
| 0.570635 | 6.006345 | 3.106345 | 4.706345 | 5.406345 |
S(NC1=NC=CC=N1)(C=2C=CC(=CC2)N)(=O)=O
| 0.78714 | 5.771396 | 5.171396 | 5.571396 | 5.271396 |
FC(F)(F)C1=NC(NC(=O)NC=2C=3C(N=CC2)=CC(OC)=CC3)=CC=C1
| 0.728308 | 7.08308 | 4.68308 | 6.48308 | 6.38308 |
N1([C@H](C(NC(C)(C)C)=O)C[C@H]2[C@@H](C1)CCCC2)C[C@H]([C@@H](NC(C3=C(C(O)=CC=C3)C)=O)CSC4=CC=CC=C4)O
| 0.326501 | 2.86501 | -0.33499 | 2.56501 | 1.16501 |
C(=O)(CC1=CC=C(OCC(CNC(C)C)O)C=C1)N
| 0.637674 | 3.57674 | 3.27674 | 3.37674 | 3.17674 |
[C@]12([C@@H](N(C)C3=C1C=C(OC(=O)NC)C=C3)N(C)CC2)C
| 0.84824 | 5.7824 | 5.9824 | 5.8824 | 5.7824 |
S(C=1C=C2NN=C(C2=CC1)C=CC3=NC=CC=C3)C=4C(C(=O)NC)=CC=CC4
| 0.524191 | 6.041908 | 2.941908 | 4.341908 | 4.241908 |
NC(=O)C=1C(=NSC1NC(=O)NCCCCN2CCCC2)OCC=3C(F)=CC(Br)=CC3F
| 0.403012 | 3.53012 | 0.53012 | 3.23012 | 2.23012 |
OC(C1=CC=C(C=2NC3=NC=CN=C3C2CC)C=C1)(C)C
| 0.772992 | 6.729922 | 5.829922 | 5.629922 | 5.129922 |
C=1OC2=CC(O)=CC(=C2C(C1C=3C=CC(OC)=CC3)=O)O
| 0.75601 | 7.460099 | 6.760099 | 5.860099 | 4.960099 |
S(NC1=NC(C)=CC=N1)(C=2C=CC(=CC2)N)(=O)=O
| 0.810737 | 6.107374 | 5.707374 | 5.807374 | 5.207374 |
FC(F)(F)C=1C(=NC(NC2=CC=3C4N(C(C3C=C2)CC4)C(=O)CNC(=O)C)=NC1)NC5CCC5
| 0.584198 | 6.641981 | 3.141981 | 6.341981 | 6.441981 |
N(C(SSC(N(CC)CC)=S)=S)(CC)CC
| 0.573135 | 0.731349 | 0.831349 | 1.031349 | 0.631349 |
C1(=C(C=C(C=C1I)C[C@@H](C(=O)O)N)I)OC2=CC(I)=C(C=C2)O
| 0.42671 | 1.667102 | 1.467102 | 1.267102 | 1.367102 |
O1C[C@H]2[C@@H]([C@@H](C=3C([C@@H]2O)=CC=4OCOC4C3)C5=CC(OC)=C(OC)C(OC)=C5)C1=O
| 0.762917 | 5.929173 | 4.329173 | 4.329173 | 5.529173 |
O=C(NC=1SC=2CCCCC2C1C#N)C=3C=CC=C4C=CC=CC34
| 0.725125 | 7.551249 | 6.351249 | 6.151249 | 5.751249 |
N1(CCCOC=2C=CC(OCCCC)=CC2)CCOCC1
| 0.655025 | 3.850248 | 3.250248 | 3.250248 | 3.050248 |
C1C2=CN=C(NC=3C=CC(C(=O)O)=CC3)N=C2C4=C(C(=N1)C=5C(F)=CC=CC5F)C=C(C=C4)Cl
| 0.384505 | 3.845048 | 1.545048 | 1.945048 | 2.945048 |
C1=CC(=CC2=C1OCO2)/C=C/N(=O)=O
| 0.528955 | 2.289548 | 1.789548 | 1.789548 | 1.789548 |
C1COCCN1C2=CC(OC)=C(C=C2)NC=3N=C(C(=CN3)Cl)NC=4C=CC=CC4C(=O)NC
| 0.480823 | 5.608226 | 2.008226 | 3.108226 | 3.008226 |
ClC=1C(C=2NC(=CC2C(=O)N)C=3N=C(N=CC3)N)=CC=C(Cl)C1
| 0.675135 | 5.951354 | 4.651354 | 5.451354 | 5.051354 |
C(=O)(OCCCC)C1=CC=C(C=C1)O
| 0.590786 | 2.907863 | 2.207863 | 1.807863 | 2.307863 |
O=C(CCN1CC(CC1)C2=CC=CC=C2)C3=CC=4OCCOC4C=C3
| 0.782714 | 7.92714 | 5.62714 | 7.32714 | 7.22714 |
C1=CC(=CC(=C1)N=C(NC2=NC=C(CCNC3=C4C(C=CS4)=NC=N3)S2)O)Cl
| 0.290244 | 2.402441 | 0.202441 | 2.402441 | 2.402441 |
CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C42
| 0.825438 | 6.454375 | 6.154375 | 6.354375 | 5.954375 |
C1(=C(C(Cl)=C(C=C1)OCC(O)=O)Cl)C(C(=C)CC)=O
| 0.643897 | 3.738971 | 3.838971 | 3.538971 | 2.938971 |
C=1C=2N(CCCN)C=C(C=3C=C(C=4SC=5C(=CC=CC5)C4)C6=C(C3)C=NN6)C2N=C(N)N1
| 0.357631 | 5.076306 | 0.476306 | 3.676306 | 2.976306 |
C=1(C(=NC(=NC1)NC=2C=CC(=CC2OC)N3CCC(CC3)N4CCN(CC4)C)NC=5C(=CC=CC5)S(C(C)C)(=O)=O)Cl
| 0.341737 | 3.31737 | 0.81737 | 2.01737 | 2.11737 |
C(=C(C1=CC=C(C=C1)OC)Cl)(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
| 0.500502 | 3.605018 | 3.705018 | 2.405018 | 3.205018 |
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