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(C=C1C2=CC=CC=C2)C(=O)NCC3=CC=CN=C3
| 0.796873 | 7.468735 | 4.968735 | 7.068735 | 6.868735 |
O(CCC(=O)C=1C=CC(OC)=CC1)C2=CC=C(OC)C=C2
| 0.732125 | 5.321254 | 3.921254 | 5.021254 | 5.021254 |
O(C=1C(CN2CCC=3N=C(N=CC3C2)NC=4C=C5OCCOC5=CC4)=CC(OC)=C(OC)C1)C
| 0.563721 | 5.437213 | 2.937213 | 4.537213 | 4.437213 |
O1C2=C(N3C(C(=O)N(N=C3C)C(C(=O)NCCCN4CCN(CC4)CCC)CC)=C2)C=C1
| 0.510443 | 4.004426 | 2.504426 | 3.604426 | 3.304426 |
S(=O)(=O)(N(CC1=CC=CC=C1)CC2=CC=CC=C2)C=3C=CC(=CC3)C(O)=O
| 0.675886 | 6.158858 | 6.158858 | 5.058858 | 4.258858 |
S(=O)(=O)(N(CC)CC)C=1C=C(NC(=O)COC(=O)CCC=2SC=3C(N2)=CC=CC3)C=CC1
| 0.450449 | 3.504492 | 1.504492 | 3.604492 | 3.004492 |
O1C=2C(=C(C3=C(C=C(OC)C=C3)C)C=CC2C(=O)NCC4=CC=NC=C4)C=C1
| 0.549423 | 6.094227 | 2.294227 | 3.094227 | 4.894227 |
ClC1=C(C=2NN=C(SCC(=O)NC=3C(OC)=CC=C(OC)C3)N2)C=CC=C1
| 0.580831 | 4.908309 | 3.808309 | 4.908309 | 5.108309 |
S(C1=NC=2CCCC2C(O)=N1)CC=3C(=CC=CC3)C
| 0.687813 | 5.478126 | 5.678126 | 5.078126 | 5.278126 |
O1C(CC2=C1N=CC=C2C=3C(OC4=CC=CC=C4)=CC=CC3)C(=O)NC=5C=C(N(C)C)C=CC5
| 0.416484 | 5.464844 | 1.464844 | 4.164844 | 3.464844 |
FC=1C(CN2C(=O)C(=NC2=O)CC=3C=C(OC)C(OC)=C(OC)C3)=CC=CC1
| 0.731119 | 6.011192 | 4.511192 | 4.811192 | 5.411192 |
S(C=1N(CC=2N=C(OC2C)C=3C=CC=CC3)C4=NC=CC=C4N1)CC5=CC(=CC=C5)C(F)(F)F
| 0.251592 | 3.215918 | -0.584082 | 1.815918 | 2.615918 |
S=C(NCC(O)C1=CC=CC=C1)NC2=CC=C(C=C2)C(OCC)=O
| 0.552887 | 4.328872 | 2.528872 | 3.628872 | 3.228872 |
S(O)(O)(=NC=1C=CC(CCCC)=CC1)=C2C(N(C(=O)N(C2=O)C)C)=C
| 0.633003 | 3.430029 | 2.530029 | 3.530029 | 3.430029 |
ClC1=CC=C(/C=C/C(=O)C(C)(C)C)C=C1
| 0.692463 | 4.52463 | 4.22463 | 4.02463 | 3.72463 |
S(=O)(=O)(N(C1=CC=C(OC)C=C1)C)C=2C=C(C(=O)NC3C(CCCC3)C)C=CC2
| 0.776543 | 7.465435 | 4.365435 | 6.965435 | 6.065435 |
O(C(=O)C(NC(=O)N)CC1=CC=CC=C1)CC=2C=C(C=CC2)C
| 0.803166 | 6.83166 | 6.03166 | 5.53166 | 5.93166 |
S(=O)(=O)(NCC=1OC=CC1)C=2C=CC(NC(=O)COC=3C(F)=CC=CC3)=CC2
| 0.60167 | 5.616696 | 3.916696 | 5.416696 | 5.116696 |
S(=O)(=O)(NCCCC1=CC=CC=C1)C=2C=CC(NC(=O)C)=CC2
| 0.765248 | 6.452485 | 5.252485 | 6.652485 | 5.752485 |
O1C(C=C2OC(OC(=O)C2C1C3=CC=CC=C3)(C)C)CCC4=CC=CC=C4
| 0.745748 | 7.857484 | 5.657484 | 6.257484 | 6.557484 |
N1=C(NC=2C1=CC=CC2)C/C(=N\NCCC#N)/C=3C=CC=CC3
| 0.417307 | 1.873071 | 2.473071 | 2.273071 | 1.873071 |
S1C(C(=O)NCC2=NC=CC=C2)=CC=C1
| 0.856546 | 5.665462 | 5.365462 | 5.365462 | 5.265462 |
O=C1N(C2=C(C(=O)N1CC(=O)NCC=3C(OC)=CC=CC3)C=CC=C2)CC
| 0.715936 | 6.459358 | 5.059358 | 5.359358 | 5.959358 |
S(=O)(N1[C@H](C=2C(C1)=CC(=NC2C=3C=C(C=CC3)C=4C=C(C=CC4)C(=O)N(C)C)C(=O)NCC)CCO)C(C)(C)C
| 0.418858 | 3.388584 | 0.188584 | 1.888584 | 2.588584 |
O=C1N(CC(NC(=O)C2=CC=3OCOC3C=C2)C1)C4=CC=C(OC)C=C4
| 0.908235 | 7.882352 | 6.782352 | 8.082352 | 8.182352 |
O([C@@H]1CC=2[C@@](C3C(C4[C@](CC3)([C@@H](N)CC4)C)CC2)(CC1)C)C(=O)CCC(=O)O
| 0.559075 | 4.290749 | 3.090749 | 4.090749 | 2.290749 |
S(=O)(=O)(N1C(OCC1)CNC(=O)C(=O)NCCCN(C)C)C2=CC(=C(OC)C=C2)C
| 0.392359 | 2.423592 | 0.923592 | 2.123592 | 1.223592 |
O(C=1C=C(C=CC1OC)C(=O)CC=NC2=CC=C(NC(=O)C)C=C2)C
| 0.616533 | 5.065328 | 3.265328 | 4.465328 | 3.965328 |
S1C(C(=O)NC(C=2N(C=3C(N2)=CC=CC3)CC)C)=CC=C1
| 0.799707 | 6.397069 | 6.097069 | 5.897069 | 4.997069 |
N1=C(N=C2C(=C1N)C(CC)=C(SC3=CC=C(C=C3)OC)N2)N
| 0.683841 | 5.538406 | 5.138406 | 4.938406 | 4.438406 |
O(CCN1C2=C(N(C(=O)NC2=O)C)N=C1NCC=C)C3=CC=CC=C3
| 0.627779 | 4.577792 | 4.277792 | 4.577792 | 3.677792 |
S(=O)(=O)(N)C=1C=CC(NC(=S)NCC2OCCC2)=CC1
| 0.711718 | 4.917176 | 4.117176 | 4.317176 | 4.517176 |
BrC1=CC=2C[C@@H](OC(=O)N[C@@H](C3CCCCC3)C)[C@@H](OC2C=C1)C4=CC(OC)=CC=C4
| 0.544888 | 5.648884 | 2.448884 | 5.348884 | 5.448884 |
O1C(C2N(N=C(C2)C=3OC=CC3)C(=O)/C=C/C(=O)O)=CC=C1
| 0.87298 | 7.029797 | 5.829797 | 7.229797 | 7.129797 |
S1C=2N=CN=C(SCC(=O)O)C2C(C3=CC=CC=C3)=C1
| 0.589759 | 3.997589 | 3.697589 | 3.497589 | 2.297589 |
ClC=1C=C(C(OCC(=O)N2CCN(CC2)C3=CC=CC=C3)=O)C=CC1
| 0.788526 | 7.385265 | 6.285265 | 6.785265 | 6.985265 |
S1C=2C=C(C(=O)N3CC(CCC3)C)C=CC2N=C1
| 0.788751 | 6.48751 | 5.78751 | 5.78751 | 4.98751 |
S(=O)(=O)(N1C(CN(S(=O)(=O)C2=CC=CC=C2)CC1)C(=O)NCC=3OC=CC3)C4=CC=CC=C4
| 0.53953 | 4.395297 | 1.595297 | 3.395297 | 3.495297 |
S1C=2N(C(C=3C=C(C(=CC3)C)C)=C1)C(SCC(=O)NC=4SC(=NN4)C)=NN2
| 0.495709 | 4.957086 | 2.457086 | 4.657086 | 4.557086 |
S1C(CC(=O)NC(C2=CC=C(OC)C=C2)C)=CC=C1
| 0.90985 | 6.898497 | 6.398497 | 6.798497 | 5.898497 |
S(=O)(=O)(N1CCOCC1)C2=C(OC)C=CC(NC(=O)C3=NC=CC=C3)=C2
| 0.844997 | 7.149971 | 6.249971 | 6.249971 | 5.849971 |
ClC=1C=CC(NC(=O)CC2S/C(/N(C2=O)CCCO)=N\C3=CC=CC=C3)=CC1
| 0.719457 | 5.994573 | 3.394573 | 5.194573 | 4.394573 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCC2=CC(OC)=CC=C2)C=3N=CN(C3)C
| 0.795865 | 7.258646 | 5.458646 | 6.758646 | 6.358646 |
S=C(N1CCCC1)C(=O)NC2CCCCCC2
| 0.575226 | 2.852265 | 2.852265 | 2.552265 | 2.452265 |
OC=1C=2C(N=C(C3=CC=C(C=C3)C)C1)=CC=CC2
| 0.693175 | 6.43175 | 6.13175 | 5.93175 | 4.63175 |
S(C=1N=C(N2CCOCC2)N=C(NCC)N1)C(C)C(OC)=O
| 0.601399 | 3.113994 | 2.613994 | 3.213994 | 2.513994 |
S(C1=NC(=C(C(C1C#N)C=2OC=CC2)C(OCC)=O)C3=CC=CC=C3)CC(=O)NC4=C(C=CC=C4)C
| 0.426278 | 3.662777 | -0.737223 | 1.462777 | 1.062777 |
OC(=O)C=1C(CNC2C(CCCC2)C)=C(NC1C)C
| 0.782941 | 6.029409 | 5.929409 | 5.429409 | 4.529409 |
S(CC(=O)NC1CC1)C=2N(C(=NN2)C3=CC=C(NC(=O)CC)C=C3)C
| 0.740015 | 5.500151 | 4.500151 | 5.600151 | 4.900151 |
O(C(=O)N1C[C@]2(CCN(C2)C(=O)NC=3C=CC(OC)=CC3)CCC1)C4=CC=CC=C4
| 0.824233 | 7.94233 | 5.54233 | 7.74233 | 7.64233 |
C=1(C=CC2=C(C1)C(=C(C=N2)C#N)NC=3C=CC=C(C3)Br)NC(C#CCNC(C)C)=O
| 0.48435 | 4.643504 | 2.343504 | 3.043504 | 2.743504 |
S1C2=C(N(C(=O)C1)C)C=C(NC(=O)NC=3C=C(C=C(C3)C)C)C=C2
| 0.867249 | 8.472486 | 5.772486 | 8.372486 | 6.772486 |
O=C1/C(/N=C(C1C(OC)=O)C)=C/C2=C(O)C(OC)=CC=C2
| 0.518452 | 3.384515 | 3.484515 | 2.984515 | 2.184515 |
O1[C@@H]([C@H](CN([C@@H](CO)C)C(=O)CCCN2N=NC(C1)=C2)C)CN(C(=O)NC3CCCCC3)C
| 0.686844 | 5.468438 | 3.468438 | 4.668438 | 4.768438 |
ClC=1C=CC(C2=NOC(CC3(CCNCC3)C(=O)NCC4CCCCC4)C2)=CC1
| 0.725256 | 7.352563 | 5.052563 | 6.552563 | 6.252563 |
S1C=2CC(CCC2C(=C1NC(=S)NC(=O)C=3C=CC=CC3)C#N)C
| 0.802775 | 7.527753 | 5.127753 | 7.527753 | 6.027753 |
S(C1=NC=2CCCCCC2C=C1C#N)CC(=O)N3CCOCC3
| 0.627197 | 4.771973 | 3.071973 | 4.871973 | 3.771973 |
ClC=1C(F)=C(S(=O)(=O)NNC(=O)C2=CC=3N=C(N(C3C=C2)CC)C)C(F)=CC1F
| 0.357695 | 3.876949 | 3.076949 | 2.976949 | 2.376949 |
O=CC(C=CC(C)C)C=1C=CC=CC1
| 0.523616 | 2.836163 | 2.136163 | 1.936163 | 1.936163 |
S(=O)(=O)(N1C(CCCC1C)C)C2=CC=3N(CCOC3C=C2)C(=O)C
| 0.81955 | 6.095501 | 5.795501 | 3.995501 | 5.495501 |
ClC=1N=C(NN=CC=2C=3C(C=CC2O)=CC=CC3)N=C(N)C1
| 0.392191 | 4.921906 | 3.421906 | 2.821906 | 2.421906 |
S(=O)(=O)(N1CCC(CC1)C(=O)NC2=CC(=CC=C2)C(=O)C)C3=CC=4CCCN(C4C=C3)C(=O)C
| 0.657887 | 8.678866 | 5.578866 | 6.478866 | 5.578866 |
S1C2=[N+](CCC1)C(=CN2C3=CC=CC=C3)C4=CC=CC=C4
| 0.650364 | 5.50364 | 4.80364 | 3.70364 | 4.00364 |
FC(F)(F)C=1C=C(NC(=O)C)C(OCC2OCCC2)=CC1
| 0.92876 | 7.487605 | 7.287605 | 6.987605 | 6.787605 |
FC=1C=C(C(=O)C2CN(CCC2)CC=3C(=NN(C3)C)C=4C=CC=CC4)C=CC1OC
| 0.570893 | 6.308933 | 5.408933 | 4.108933 | 3.508933 |
S(=O)(=O)(N1CCCCC1)C2=CC3=C(N(C=C3)CC(=O)O)C=C2
| 0.93216 | 7.421598 | 7.921598 | 7.321598 | 7.321598 |
O1C=2N(N=C3C2C=CC=C3)C4=C(C1)C=C(C=C4)C#CCCCCCC
| 0.483026 | 4.630262 | 1.030262 | 4.230262 | 2.530262 |
O=C1CCC=CC(C1C(OC)=O)C(OC)=O
| 0.388977 | 0.189771 | -0.010229 | 0.289771 | 0.189771 |
O=C\1N(C2=C(/C1=N/NC(=O)CNC(=O)C=3OC=CC3)C=CC=C2)CC=C
| 0.599117 | 6.29117 | 3.69117 | 5.09117 | 4.29117 |
S(=O)(=O)(N(C)C)C1=CC(NC(=O)NS(=O)(=O)C2=CC=C(C=C2)C)=CC=C1
| 0.798164 | 7.781637 | 4.681637 | 7.181637 | 6.681637 |
ClC1=C(C=C(OCCCSC=2N3N=C(O)C=C3N=C(N2)C=4C=CC(C(C)(C)C)=CC4)C=C1)C
| 0.245327 | 3.353272 | -0.946728 | 2.153272 | 1.953272 |
O=C(CC(=O)NC=1C=CC=CC1)C=2C=CC=CC2
| 0.658322 | 4.883221 | 4.583221 | 4.383221 | 4.683221 |
S(=O)(=O)(N1CCCCC1)C=2C=CC(=CC2)C(=O)NCCCNC3=NS(=O)(=O)C=4C3=CC=CC4
| 0.5696 | 6.396002 | 3.396002 | 6.696002 | 5.196002 |
S(=O)(=O)(NC1=NC(OC)=NC(OC)=C1)C=2C=CC(NC(=O)/C=C/C(=O)O)=CC2
| 0.539168 | 4.591684 | 3.991684 | 4.091684 | 2.891684 |
S1C(C=2N(C(O)=C3NN=C(C23)C4=CC=C(OC)C=C4)C5=CC=C(OCC)C=C5)=CC=C1
| 0.353076 | 2.530757 | 0.230757 | 0.830757 | 1.330757 |
O=C(N1CCCCC1)C=2C=CC(=CC2)C(=O)C3=C(C=C(C=C3C)C)C
| 0.776216 | 8.262159 | 4.262159 | 7.062159 | 7.462159 |
O1[C@@H]([C@H](CN([C@@H](CO)C)C(=O)C=2C1=C(NC(=O)C3CCCCC3)C=CC2)C)CNC
| 0.661984 | 5.31984 | 4.11984 | 4.11984 | 4.21984 |
S(=O)(=O)(N(CC)CC)C=1C=C(C(=CC1)C)C(=O)N(CC)C=2SC=3C(N2)=CC=CC3
| 0.559122 | 2.991216 | 1.091216 | 1.591216 | 2.391216 |
C1(Cl)=C(C=C2C(=C1)N=C(N2CC)C(C=S(=CC)(O)O)(C)O)Cl
| 0.720109 | 4.801087 | 3.801087 | 4.501087 | 4.301087 |
O=C1N(CCNC1CC(=O)NC=2C=CC=CC2)CC3=CC=CC=C3
| 0.884785 | 8.347847 | 6.647847 | 7.647847 | 7.647847 |
FC=1C=C(NC(=O)NC=2N(N=C(C2)C)C)C(=CC1)C
| 0.873896 | 6.83896 | 7.03896 | 6.73896 | 6.73896 |
BrC1=CC=C(N2C(=NC=3N(N=CC3C2=O)C4=CC=CC=C4)C=5SC=CC5)C=C1
| 0.386959 | 2.469593 | 0.769593 | 2.869593 | 1.369593 |
O([C@@H]1C([C@H](O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)C)[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](C(=O)[C@@H](C[C@]1(OC)C)C)C)C)CC)=O)C)C)[C@@H]3O[C@@H](C[C@H](N(C)C)[C@H]3O)C
| 0.265829 | -2.341706 | -2.641706 | -1.841706 | -0.041706 |
S=C(NC(C)C)NC=1C2=C(C=CC1)C=NC=C2
| 0.797692 | 5.476924 | 4.876924 | 5.176924 | 4.676924 |
S1N=C(C(=C1NC)C(OC(C(=O)NC=2C=C(OC)C=CC2)C)=O)C
| 0.779545 | 5.995448 | 5.695448 | 5.695448 | 4.695448 |
O=C(NC1CCCC=2N(N=CC12)C3=CC(=CC(=C3)C)C)C4=NNC(=C4C)CC
| 0.724164 | 7.24164 | 4.74164 | 5.64164 | 5.74164 |
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)CC3=CC=C(C=C3)C)CC(C)C
| 0.645916 | 4.859161 | 4.859161 | 3.459161 | 4.059161 |
ClC=1C(C2=C3C(SC(=C3N)C(=O)NCCCOC)=NC(=C2C(=O)NC4=C(C=C(C=C4)C)C)C)=CC=CC1
| 0.23434 | 1.643402 | -1.656598 | 0.443402 | 0.143402 |
O=C1C(CC(=O)C=C1C2=CC=C(OC3=CC=CC=C3)C=C2)(C)C
| 0.842194 | 8.121941 | 6.821941 | 7.921941 | 7.721941 |
O=C(NC1=C(N2CCCCC2)C=CC=C1)C3=CC(N(=O)=O)=CC=C3
| 0.684357 | 6.743574 | 3.343574 | 4.843574 | 5.043574 |
O1C(CCC1)CNC(=O)COC(=O)C2=CC(N(=O)=O)=C(OC)C=C2
| 0.448489 | 2.684895 | 2.384895 | 2.684895 | 2.284895 |
S(=O)(=O)(CCSC=1C=C(C=CC1)C(O)=O)C2=CC=C(C=C2)C
| 0.819915 | 6.499145 | 6.399145 | 6.299145 | 5.799145 |
S1C=2C(N(CC(=O)N3CCC4(OCCO4)CC3)C(=O)CC1)=CC=CC2
| 0.80401 | 6.0401 | 5.0401 | 6.5401 | 5.6401 |
FC1=CC=C(N2CCN(C(=O)C3N(C(C)C)C(=O)CC3)CC2)C=C1
| 0.848201 | 7.482007 | 5.782007 | 7.282007 | 5.782007 |
S(=O)(=O)(N1CCN(CC1)C(C)C(=O)N(CC2=CC(F)=CC=C2)C)C3=CC=4OCCCOC4C=C3
| 0.617382 | 7.173823 | 3.073823 | 5.573823 | 5.373823 |
C=1(C=CC=C(C1Cl)Cl)CN(C(=O)C(C)C)[C@H]2CCNC2
| 0.924082 | 6.840822 | 7.440822 | 6.440822 | 5.140822 |
O=C1N(CC2=CC=CC=C2)C=C(C(=O)N1)C(=O)C
| 0.811118 | 6.511185 | 6.111185 | 6.211185 | 5.911185 |
O=C(N(CC1=CC=C(N(C)C)C=C1)CC=2OC=CC2)C=3C=CC(C(C)(C)C)=CC3
| 0.558676 | 4.186759 | 2.086759 | 4.186759 | 3.286759 |
O1C(CCC1)CN2C(=O)N(C=3C(C2=O)=CC(OC)=C(OC)C3)CC(=O)NC4=C(OC)C=C(OC)C=C4
| 0.475029 | 3.650289 | 1.050289 | 2.150289 | 2.450289 |
FC1=CC=C(C2N(CC(=O)NC3=C2C=C(C=C3)C)C(=O)C4=C(OC)C(OC)=CC=C4)C=C1
| 0.663622 | 5.136217 | 2.836217 | 3.336217 | 4.736217 |
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