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
⌀ |
|---|---|---|---|---|---|
C=1C=C(N=CC1)C=2N=C(C3=CC=C(C=C3)C(N)=O)NC2C4=CC5=C(C=C4)OCCO5 | 0.54586 | 5.858605 | 2.258605 | 6.458605 | 5.658605 |
FC(F)(F)C=1C=C(C=CC1)NC=2N=CC=CC2C(O)=O | 0.903425 | 8.434245 | 8.034245 | 7.634245 | 7.234245 |
N1(C2CC2)C=3N=CC=C(C)C3NC(=O)C=4C1=NC=CC4 | 0.861716 | 6.617161 | 7.417161 | 7.417161 | 7.217161 |
[N+]1=2C(C3=CC=4OCOC4C=C3CC1)=CC=5C(C2)=C(C(OC)=CC5)OC | 0.674491 | 5.844906 | 5.744906 | 6.044906 | 5.244906 |
FC=1C=C(CN2C=3C(C(C=4C=C5NC=6C(NC(=O)C5=CC4)=CC(=CC6)CCOC7=CC=C(N8CCOCC8)C=C7)=C2)=CC=NC3)C=C(F)C1F | 0.159639 | 3.296391 | 0.596391 | 2.996391 | 2.096391 |
C1(C2=NC3=CC=C(N4CCN(CC4)C)C=C3N2)=C(C5=C(C=CC=C5F)NC1=O)N | 0.487437 | 5.374374 | 1.974374 | 4.874374 | 3.974374 |
FC1=CC=C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(CO)(C)C)C=CN=C3OC)C=C1 | 0.470857 | 4.508566 | 0.808566 | 3.208566 | 3.108566 |
C=1(C=C2O[C@@H]([C@H](C(C2=C(O)C1)=O)O)C=3C=CC4=C(O[C@@H]([C@H](O4)CO)C5=CC=C(C(=C5)OC)O)C3)O | 0.3742 | 4.441999 | 0.941999 | 3.441999 | 3.141999 |
C12(N(CNC1=O)C=3C=CC=CC3)CCN(CC2)CCCC(C=4C=CC(=CC4)F)=O | 0.763448 | 7.834482 | 4.934482 | 6.734482 | 5.834482 |
ClC1=C(C2=NC3=C(NC=4C2=CC(F)=C(OC)C4)NN=C3C)C=CC=C1 | 0.544729 | 5.847286 | 4.647286 | 2.147286 | 3.147286 |
C1(C=C[C@@]2([C@]3([C@H](C[C@@]4([C@]([C@@H](C[C@H]4[C@@H]3CC=C2C1)O)(C(C=O)O)O)C)O)F)C)=O | 0.403208 | 2.632083 | 0.632083 | 0.332083 | 0.732083 |
ClC1=NC(=NC(C=2C3=C(NC2)N=CC=C3)=C1)NC4CCCCC4 | 0.698818 | 6.388177 | 6.188177 | 5.888177 | 5.288177 |
S(=O)(=O)(N(C1CC1)CC2=CC=3N4C(C(O)=NC3C=C2)=CC=C4)C | 0.79445 | 6.544501 | 5.844501 | 5.244501 | 5.744501 |
C1=CC(=CC=C1NC(=O)NC2=C(C=CC(=C2)C)F)C3=C4C(=CC=C3)NN=C4N | 0.409856 | 5.998564 | 1.498564 | 4.098564 | 3.298564 |
O=C(N)C1=NC=C(N=C1NC=2C=C(C=CC2)C)NC3C(N)CCCC3 | 0.662993 | 6.62993 | 4.72993 | 6.12993 | 4.22993 |
O(C1=CC=C(C=C1)CCOC)CC(O)CNC(C)C | 0.71357 | 4.235696 | 3.435696 | 3.835696 | 3.535696 |
N1(C2=C(C=CC=C2)SC=3C1=CC=CC3)CCCN(C)C | 0.828858 | 6.18858 | 5.98858 | 5.48858 | 5.18858 |
ClC=1C=C2N=C(N3CCN(CC3)C)C4=C(NC2=CC1)C=CC=C4 | 0.800122 | 6.501222 | 5.101222 | 4.601222 | 6.001222 |
N=1C(=C(/N=N/C=2C=CC=CC2)C=CC1N)N | 0.751168 | 5.811677 | 5.211677 | 5.011677 | 4.511677 |
C1C=2NC(=CC2C(NC1)=O)C=3C=CN=CC3 | 0.751108 | 5.61108 | 4.81108 | 5.01108 | 4.71108 |
FC=1C=CC(C(=O)C2CCN(CC2)CCN3C(=O)C4=C(NC3=O)C=CC=C4)=CC1 | 0.673576 | 7.13576 | 5.83576 | 6.13576 | 5.63576 |
C1(=C(SC=2C1=CC=C(O)C2)C=3C=CC(=CC3)O)C(C=4C=CC(=CC4)OCCN5CCCCC5)=O | 0.318664 | 3.386643 | -0.613357 | 2.586643 | 2.786643 |
ClC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1 | 0.813273 | 5.132734 | 5.832734 | 5.532734 | 4.632734 |
FC1=CC=2C(=C3NC(=NC3=C4C2C(O)=NC=C4)C(C)(C)C)C=C1 | 0.473034 | 4.430341 | 1.930341 | 1.530341 | 3.230341 |
[N+]=12C(=C3NC=4C=CC=CC4C3=CC1)C(=O)C=5C2=CC=CC5 | 0.431552 | 4.215524 | 4.215524 | 4.615524 | 2.715524 |
N1(CCC(C2=CC=C(C=C2)OCCCC)=O)CCCCC1 | 0.536338 | 3.063385 | 2.763385 | 2.463385 | 2.363385 |
C=1(NC=2C=CC(=CC2)F)C=3C(=NC=NC3NN1)N | 0.639012 | 5.390123 | 5.090123 | 4.490123 | 3.490123 |
C=1C=NC=2N(C=C(C=3C(NC(C3C4=CN=CC=N4)=O)=O)C2C1)CCCO | 0.658716 | 5.487164 | 4.687164 | 4.687164 | 3.887164 |
O=C(NNC(C)C)C=1C=CN=CC1 | 0.672265 | 3.322653 | 2.622653 | 3.122653 | 3.022653 |
C1=CC=C2C(=C1)C=CC(N3C(=NN=C3C=4C=CN=CC4)S)=C2 | 0.573277 | 4.632775 | 5.032775 | 2.932775 | 3.232775 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC | 0.464574 | 0.945741 | 0.445741 | 0.445741 | -0.254259 |
C=1(C(=CC(=CC1Cl)C(CNC(C)(C)C)O)Cl)N | 0.744293 | 5.042931 | 4.042931 | 4.142931 | 3.442931 |
N=1C=NC=2NC=CC2C1N(C3CN(CCC3C)C(=O)CC#N)C | 0.928451 | 6.284511 | 7.084511 | 6.784511 | 6.784511 |
C1(C2=CN(CCCN3C=NC=C3)C4=C2C=CC=C4)C(C(=O)NC1=O)=NC5=CC=CC=C5 | 0.493657 | 3.136565 | 2.636565 | 3.136565 | 2.536565 |
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)CC(=O)CC4)C)[C@@H](O)C2)CC1)C)C(=O)COC(=O)CCC(=O)O | 0.403371 | 2.733711 | 0.833711 | 1.533711 | 1.133711 |
C1=CC2=C(N=C(N2CCN3CCOCC3)NC(=O)C=4C=CC=C(C4)N(=O)=O)C=C1 | 0.508232 | 4.782324 | 2.982324 | 3.882324 | 3.682324 |
C=1(C(=C(C=C(C1Br)Br)/C=C/C(=O)O)Br)Br | 0.387298 | 1.172977 | 0.372977 | 0.072977 | -0.227023 |
C1(C(=C(C(C2=CC=CC=C12)=O)N3C(O)=CC=C3O)Cl)=O | 0.844576 | 6.345758 | 7.045758 | 7.645758 | 5.245758 |
C=1C=C2N(C(=NC2=CC1)NC3CCN(CC3)CCC4=CC=C(C=C4)OC)CC=5C=CC(F)=CC5 | 0.386477 | 4.264771 | 1.064771 | 2.964771 | 2.364771 |
C=1(N=C(C(=CN1)C(=O)N)NC2=CC(=CC=C2)C(F)(F)F)NCCN | 0.635518 | 5.355181 | 5.255181 | 3.955181 | 4.255181 |
C=1(NC2=CC=C(OC(=O)CCC)C=C2C1)C(C=3NC=4C=CC=CC4C3)=O | 0.315304 | 3.65304 | 0.45304 | 2.45304 | 2.35304 |
BrC1=CC(NC2=NC=NC=3C2=CC=4N=CN(C4C3)C)=CC=C1 | 0.590737 | 5.307366 | 4.307366 | 4.707366 | 3.807366 |
C=1C=CN2C(C1)=C(C(=N2)C3=CC=CC=C3)C=4C=C5C(=NN4)NN=C5O | 0.519486 | 6.094864 | 3.494864 | 4.994864 | 3.594864 |
C1=2C(C(CC3CCN(CC3)CC4=CC=CC=C4)CC1=CC(=C(C2)OC)OC)=O | 0.747461 | 7.574615 | 3.874615 | 6.474615 | 6.574615 |
FC=1C(NC2C(C3CC2C=C3)C(=O)N)=NC(NC4=CC(=C(N5CCN(CC5)C)C=C4)C)=NC1 | 0.580561 | 6.605609 | 2.605609 | 5.505609 | 4.205609 |
N(C(=O)NC=1C=C(N=C2C=CC=CC12)C)C=3C(=CC=C(C3)Cl)OC | 0.715435 | 6.25435 | 4.25435 | 6.85435 | 5.35435 |
[C@H]1(CNC(OCC2=CC=CC=C2)=O)CN([C@@H]3CC4=CN(C=5C4=C([C@H]3C1)C=CC5)C)C | 0.714491 | 8.144914 | 4.144914 | 6.644914 | 6.744914 |
C=1C(CC2=CC[C@@H]3[C@]([C@@]2(C)C1)(F)[C@@H](O)C[C@@]4([C@H]([C@@H](C[C@@H]34)C)C(C=O)O)C)=O | 0.574064 | 4.540641 | 2.440641 | 1.340641 | 2.740641 |
C1(C=2C=C(C=CC2)N(=O)=O)C(C(=NC(=C1C(OC(C)C)=O)C)C)C(OCCOC)=O | 0.275306 | 0.553061 | -2.046939 | 0.153061 | -0.946939 |
N12C(C3=C(CC4=C1C=CC=C4)C=CC=C3)CN(CC2)C | 0.721259 | 6.212588 | 5.512588 | 3.512588 | 5.212588 |
C1(=NC=2C=CC(=CC2N1)SCCC)NC(=O)OC | 0.832712 | 6.027124 | 5.527124 | 5.327124 | 4.927124 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(C=CC4)C)C=C3)=C1)C(=NC=C2C5=CN(N=C5)CC(O)C)N | 0.237994 | 3.379942 | -1.820058 | 2.279942 | 0.879942 |
O1C(=NN=C1SCC2=CC(I)=CC=C2)C=3C=CN=CC3 | 0.493383 | 3.533834 | 2.733834 | 3.333834 | 3.033834 |
C=12C(=O)C(=CC(C1)=O)[C@@H]([C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C=C(C)[C@@H]([C@@H](OC)C=CC=C(C)C(N2)=O)OC(=O)N)OC | 0.372796 | -1.472038 | -0.872038 | -1.272038 | 0.227962 |
C1=NC(=C(N1C2CCNCC2)C=3N=C(N=CC3)OC)C=4C=CC(=CC4)F | 0.780834 | 6.508337 | 6.708337 | 7.508337 | 5.308337 |
C1(=CC=C(C=C1)C2=CN=C3C(=N2)N(C(=N3)O)CCC4CCOCC4)C=5NN=CN5 | 0.537426 | 5.87426 | 3.17426 | 5.47426 | 3.77426 |
O=C(NC1=C2C(NC=C2)=NC=C1)C3CCC(CC3)C(N)C | 0.810708 | 6.307078 | 6.507078 | 5.807078 | 4.407078 |
C=1(C)C=CC(C(=O)NC=2C=CON2)=CC1NC3=C4C=NN(C4=NC=N3)C5=CC=CC=C5 | 0.447671 | 6.076708 | 2.476708 | 5.276708 | 5.176708 |
C1=CC=CC=2N(C(CC12)C)NC(C3=CC(=C(C=C3)Cl)S(N)(=O)=O)=O | 0.870525 | 8.605249 | 6.805249 | 7.705249 | 7.405249 |
C1(=CC=C2N=CN=C(C2=C1)NCCC3=CC=C(C=C3)OC4=CC=CC=C4)N | 0.491669 | 5.616687 | 2.416687 | 4.616687 | 4.716687 |
ClC=1N=C(NC(C)C)N=C(NC(C)C)N1 | 0.828699 | 4.986985 | 5.186985 | 4.686985 | 4.586985 |
FC=1C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(CO)(C)C)C=CN=C3C)=CC=C(F)C1 | 0.488584 | 4.985837 | 1.985837 | 3.385837 | 3.585837 |
C=1C=C(Cl)C=C(Cl)C1OCCCN(C)CC#C | 0.581496 | 2.51496 | 2.11496 | 1.81496 | 1.81496 |
C1(=C(N(C=2C=CC(=CC2)Cl)N=C1C3=CC=NC=C3)O)C=4C=CC(=CC4)F | 0.549218 | 4.992179 | 4.792179 | 4.692179 | 4.292179 |
C(C1=CC(NC2=NC=NC(=C2)NC=3C=C(NC(C4CC4)=O)C=CC3)=CC=C1)(F)(F)F | 0.509031 | 6.490307 | 2.390307 | 5.390307 | 5.490307 |
C1C(CC2=CC[C@@H]3[C@@H]([C@@]2(C)C1)CC[C@]4([C@H]3CC[C@@]4(C(=O)C)O)C)=O | 0.743296 | 6.23296 | 5.03296 | 4.13296 | 4.63296 |
N1C(=O)C=2C=C(C=3C=C(N=CC3)C=4C=CC=CC4F)NC2CC1 | 0.763786 | 8.637861 | 6.437861 | 6.937861 | 7.137861 |
C=1(N=C(N)C=2C(N1)=CC(OC)=C(C2)OC)N3CCN(C(C4OC=5C=CC=CC5OC4)=O)CC3 | 0.633464 | 6.834641 | 2.834641 | 4.234641 | 5.034641 |
C1(=CC=C2C(=C1)C(NC=3C=C(C=CC3)Br)=NC=N2)NC(CC)=O | 0.709544 | 6.195445 | 4.195445 | 5.895445 | 5.395445 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(F)C=CC4)C=C3)=C1)C(=NC=C2C5=CN(N=C5)CCO)N | 0.26253 | 3.425302 | -0.574698 | 1.825302 | 2.525302 |
C1C(CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]4([C@H]3CC[C@]4(C#C)O)C)=O | 0.544217 | 4.64217 | 2.44217 | 2.94217 | 2.84217 |
C1(C(C(=C(C)N=C1C)C(=O)OC)C=2C(=C(Cl)C=CC2)Cl)C(=O)OCC | 0.73101 | 4.6101 | 4.4101 | 5.0101 | 3.9101 |
C=1(C(C2=CC(F)=C(C3=C2N(C1)CCS3)N4CCN(CC4)C)=O)C(=O)O | 0.876132 | 6.961318 | 6.861318 | 5.661318 | 5.661318 |
N1(N=C(N=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0.442842 | 1.12842 | 0.92842 | 1.32842 | 0.42842 |
ClC1=C(CC(=O)N=C(N)N)C(Cl)=CC=C1 | 0.609725 | 3.697254 | 2.997254 | 3.097254 | 2.397254 |
O=N(=O)C1=C(NC=2C=CC=CC2)C=CC=C1 | 0.629303 | 4.693027 | 3.893027 | 3.693027 | 3.593027 |
S1(C2=C(SC=C2)C(C(N1C)C(NC3=NC=CC=C3)=O)=O)(=O)=O | 0.823733 | 5.737326 | 6.637326 | 6.437326 | 4.837326 |
C=1(C(=CC2=NC=NC(=C2C1)NC3=CC=C(C=C3)NC(C=4C=CC=CC4)=O)OC)OC | 0.490313 | 5.803133 | 1.703133 | 4.203133 | 3.803133 |
C=1(C=NC=CC1)CCNC2=NC(C(C3=NC=4C(S3)=CC=CC4)C#N)=CC=N2 | 0.553946 | 5.039458 | 3.039458 | 4.839458 | 4.439458 |
S(=O)(=O)(NC=1N=C2C(=NC1)C=CC=C2)C=3C=CC(N)=CC3 | 0.720992 | 6.609917 | 5.909917 | 6.009917 | 5.109917 |
ClC1=CC=2N(CCCN(C)C)C=3C(CCC2C=C1)=CC=CC3 | 0.817874 | 6.278744 | 5.978744 | 5.578744 | 4.978744 |
ClC1=CC=C(C(N2CCN(CC2)CC3=CC(=CC=C3)C)C4=CC=CC=C4)C=C1 | 0.562641 | 5.826411 | 3.226411 | 4.426411 | 4.026411 |
C(CCC1=CC=C2C(C3=C(CC(N2)=O)C4=CC(=CC=C4N3)N(=O)=O)=C1)#N | 0.556039 | 5.760389 | 4.660389 | 3.460389 | 3.760389 |
FC=1C=CC(C(=O)CCCN2CCN(CC2)C=3C(OC)=CC=CC3)=CC1 | 0.709627 | 6.496273 | 5.496273 | 5.196273 | 5.296273 |
C(C/C=C\1/C=2C=C(C=CC2SC=3C=CC=CC31)Cl)N(C)C | 0.654221 | 4.642214 | 4.242214 | 3.642214 | 4.042214 |
C=1C=NC2=C(C1)C(=C(N2)C=3C(N=C4C3C=CC=N4)=O)O | 0.648002 | 5.980018 | 4.980018 | 5.480018 | 5.280018 |
O=C1C=2C=CC=CC2C3=NC4=NN=NN4N=C13 | 0.421553 | 4.115526 | 2.715526 | 2.615526 | 2.115526 |
N1=CN(C2=NC(=NC(=C12)NCC=3C=CC(=CC3)OC)N(CCO)CCO)C(C)C | 0.472908 | 3.329082 | 0.429082 | 2.229082 | 2.529082 |
C1(C2=CC=CC3=C2SC4=C(S3)C=CC=C4)=CC(=O)C=C(N5CCOCC5)O1 | 0.487534 | 4.775339 | 1.475339 | 3.075339 | 3.575339 |
C1=CC=CC=C1C(=O)C=2C=CC(=CC2O)N3CCOCC3 | 0.879144 | 7.291436 | 7.591436 | 6.891436 | 6.791436 |
C12=C(C(I)=CC(=C1C=CC=N2)I)O | 0.693777 | 4.137766 | 3.137766 | 3.537766 | 3.137766 |
C1=2C(=NC=NC1=CC(=C(C2)OCC)OCC)NC=3C=C(Br)C=CC3 | 0.648824 | 5.188238 | 5.288238 | 4.788238 | 4.388238 |
C1(/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C)=C(CCCC1(C)C)C | 0.529573 | 5.095732 | 1.695732 | 3.695732 | 2.795732 |
C1(=CC(=CC(=C1O)C(C)(C)C)C)C(C)(C)C | 0.690997 | 4.209972 | 4.009972 | 4.409972 | 3.409972 |
C1(=CC=C2C(=C1)C3=C(C2)C(C=4C=CC(=NC4)C#N)=NN3)OCCCCN5CCOCC5 | 0.465649 | 4.65649 | 1.45649 | 4.05649 | 3.15649 |
C1=C(S(N=C(N)N)(=O)=O)C=CC(N)=C1 | 0.338496 | 0.48496 | -0.31504 | -0.01504 | -0.01504 |
C=1(C=NC=CC1)CNC2=CC3=C(N=CC(C#N)=C3NC4=CC=C(C(=C4)Cl)F)C=N2 | 0.484 | 5.339999 | 2.939999 | 3.339999 | 3.539999 |
C1(C(N2CCCC=C2N=C1C)=O)CCN3CCC(C4=NOC=5C4=CC=C(F)C5)CC3 | 0.761686 | 8.416864 | 6.416864 | 8.016864 | 7.416864 |
C(C(C1=CC=CC=C1)C2=CC=CC=C2)(=O)OCCN(CC)CC | 0.696188 | 4.261878 | 5.061878 | 4.461878 | 4.261878 |
C(#C)CN([C@@H](CC=1C=CC=CC1)C)C | 0.653025 | 2.930252 | 2.830252 | 2.330252 | 2.530252 |
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