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
⌀ |
|---|---|---|---|---|---|
O(CC(=O)N1CCN(C(=O)CC2=CC=CC=C2)CC1)C3=CC=C(C=C3)C
| 0.829559 | 7.995591 | 6.295591 | 7.495591 | 7.095591 |
C12=C(NC3=CC=CC=C3N=C1N4CCN(CC4)C)SC(=C2)C
| 0.808256 | 6.482562 | 5.282562 | 4.182562 | 5.682562 |
O1C2=C(N=C(N=C2NC=3C=C4N=CC=NC4=CC3)CC)C5=C1C=CC=C5
| 0.515623 | 5.456228 | 4.056228 | 4.756228 | 4.156228 |
O1C=2N(C(=O)N(C(=O)C2C(NC3=C1C=CC=C3)C=4C=CC(O)=CC4)C)C
| 0.701224 | 6.712242 | 3.512242 | 4.912242 | 5.812242 |
OC1=C2N=CC=CC2=C(C=C1)COCC3=CC=CC=C3
| 0.78247 | 6.4247 | 6.1247 | 6.0247 | 5.5247 |
FC1=CC=C(CNC=2N(N=C(N2)C=3C=CC=CC3)C(=O)C)C=C1
| 0.802521 | 7.925212 | 6.625212 | 7.225212 | 6.125212 |
C1(=C(OC)C=CC(CC=C)=C1)OC
| 0.659125 | 3.091253 | 2.691253 | 2.591253 | 2.891253 |
S=C1N(C(=N)C(=C2CCCCC21)C#N)C3=CC=CC=C3
| 0.796049 | 5.660491 | 6.260491 | 5.660491 | 4.960491 |
FC=1C=CC(C2=NOC(C(O)N3C(CCCC3C)C)=C2)=CC1
| 0.938314 | 7.98314 | 7.88314 | 8.58314 | 6.78314 |
BrC1=C(OC)C(OCC)=CC(=C1)/C=N/O
| 0.52141 | 2.514101 | 1.114101 | 1.414101 | 0.714101 |
S1C(CC(=O)NC=2C=C(OC)C=C(OC)C2)=CC=C1
| 0.913718 | 6.937181 | 6.237181 | 6.037181 | 5.937181 |
S(C=1N(C(=NN1)COC2=C3N=C(C=CC3=CC=C2)C)CC=C)CC(OC)=O
| 0.335215 | 1.95215 | 0.95215 | 1.65215 | 0.85215 |
ClC1=C(C=2SC(NC(OC)=O)=NN2)C=CC=C1
| 0.910067 | 8.000672 | 6.600672 | 6.500672 | 6.500672 |
Cl/C(=C\CN1C2=C(N(C(=O)NC2=O)C)N=C1SCC)/C
| 0.87146 | 6.314597 | 6.014597 | 6.514597 | 4.714597 |
O1N=C(N=C1C=2C(C(=O)NCC=3OC=CC3)=CC=CC2)C4=CC(OC)=C(OC)C(OC)=C4
| 0.443106 | 4.131055 | 0.831055 | 3.731055 | 3.231055 |
S(=O)(=O)(NC=1C=CC(F)=CC1)C=2C(OC)=CC=C(C2)C
| 0.943199 | 8.531985 | 7.631985 | 7.931985 | 7.231985 |
N12C(C=3NC=4C(C3CCC1)=CC=CC4)(CCCC2)C
| 0.75705 | 6.170497 | 6.670497 | 6.370497 | 4.970497 |
S(C(C(=O)N1CCCC1)C)C=2N=C(C3=CC=CC=C3)C=C(N2)C(F)(F)F
| 0.586297 | 5.062966 | 4.762966 | 5.262966 | 4.462966 |
O1C=2C(C(=C1C(=O)NCC=3C=C4OCOC4=CC3)C)=CC(=C(C2)C)C
| 0.784118 | 8.241179 | 5.541179 | 7.941179 | 7.441179 |
S(C1=C(C(=O)NC2=NOC(=C2)C)C=CC=C1)CC
| 0.858448 | 6.784479 | 6.084479 | 6.184479 | 6.284479 |
S1C=2C(N=C1NC(=O)C3=NOC(=C3)C)=CC=C(C2)CC
| 0.801221 | 7.312213 | 5.312213 | 6.312213 | 5.912213 |
OC=1C2=C(NC(O)=NC2=C3C1C=CC=C3)C4=CC=CC=C4
| 0.495698 | 4.756984 | 4.156984 | 3.956984 | 2.356984 |
S1C=2C(C(C(=O)NCCCN3C=CN=C3)=C1)=CC=CC2
| 0.732668 | 5.626682 | 4.626682 | 4.426682 | 4.526682 |
S1C(NC(=O)CCC(=O)N(CC2OCCC2)CC(=O)NCC3=CC=4OCOC4C=C3)=NC=C1
| 0.539906 | 5.099057 | 1.799057 | 4.799057 | 4.299057 |
O(C=1C(N2CCN(CC2)CC3=NC(=NC(=N3)N)NC=4C=CC(=CC4)C)=CC=CC1)C
| 0.646786 | 7.167862 | 3.467862 | 6.367862 | 5.567862 |
O=C(N)C1=C2N=CC=CC2=CC(=C1)C3=CC(N)=CC=C3
| 0.697021 | 6.970213 | 5.770213 | 6.170213 | 5.470213 |
S1C(C(=O)N2CCN(CC2)C)C(N(C3=CC=C(C=C3)C)C1=S)=N
| 0.828178 | 6.081782 | 4.281782 | 4.681782 | 5.181782 |
N=1C2=C(C=C(C1)C3=CSC(=C3)C(=O)NCC(C)(C)C)N=C(N2)C=4C=CC(=CC4)OC
| 0.468564 | 4.885638 | 2.685638 | 3.685638 | 3.185638 |
S(C=1N(C2=C(C=C(C=C2)C)C)C(=NN1)C3=CC=CN=C3)C=C4N=C5SC=CN5C(=O)C4
| 0.54154 | 5.315403 | 1.615403 | 4.215403 | 5.615403 |
ClC1=C(OCCCCN2C=CN=C2)C=CC(=C1)C
| 0.744059 | 4.740587 | 4.440587 | 4.040587 | 3.940587 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCCN2CCOCC2)CCC
| 0.694971 | 5.149707 | 4.149707 | 4.449707 | 4.349707 |
S1C2=C(N(C(=C2)C(=O)NCCC=3C=C(OC)C(OC)=CC3)C)C=C1
| 0.746855 | 5.968555 | 4.668555 | 5.368555 | 5.668555 |
O1N=C(N=C1CN2CCN(CC2)C(OCC)=O)C=3C=CC(=CC3)C
| 0.856568 | 7.66568 | 7.06568 | 7.26568 | 7.06568 |
O=C(NC(CC)C)C=1C2=NC=3C(N=C2N(/N=C/C4=CC=CN=C4)C1N)=CC=CC3
| 0.511507 | 4.015068 | 1.515068 | 3.015068 | 4.015068 |
S1C=2N(C3=CCCC3C(=O)C2C#N)C(=C1)C
| 0.641047 | 4.010475 | 3.210475 | 3.210475 | 3.310475 |
S(=O)(=O)(N(C(C)C(=O)NC=1C=C2OCOC2=CC1)C3=CC=C(C=C3)C)C
| 0.86671 | 7.867095 | 7.367095 | 7.367095 | 6.967095 |
O=C1NC(=O)N(C=2N=C(N(C21)CC3=CC=CC=C3)N(CC4=CC=CC=C4)C)C
| 0.579667 | 4.496666 | 1.696666 | 2.796666 | 3.696666 |
O=C(NCCN1C=2C(C=C1)=CC=CC2)C
| 0.808366 | 5.683656 | 5.183656 | 4.883656 | 4.783656 |
S(=O)(=O)(N1CC(CC(C1)C)C)C=2C=C3C(OC(=C3C)C(=O)N4CCN(CC4)C(OCC)=O)=CC2
| 0.650478 | 5.304784 | 3.804784 | 7.704784 | 5.504784 |
FC1=CC=C(C=2N=CN(C2C=3C=CN=CC3)CCCO)C=C1
| 0.786872 | 5.768718 | 6.068718 | 5.268718 | 4.668718 |
FC1=C(C=2OC(=C(N2)CN3CCC(CC3)C(=O)NCCC=4C=C(OC)C(OC)=CC4)C)C=CC=C1
| 0.488971 | 4.789712 | 2.489712 | 4.489712 | 4.089712 |
O=C1N=C(NC(=O)C1(CCC)CCC)NCC2=CC=CC=C2
| 0.792513 | 5.925126 | 6.625126 | 6.025126 | 5.725126 |
O(C=1C=C(NC=2N3N=CN=C3N=C(C2)CCC)C=CC1)C
| 0.779706 | 5.997065 | 5.997065 | 6.097065 | 5.297065 |
S(C=1N=C(O)C(=NN1)C)CC(=O)NC=2SC=CN2
| 0.809277 | 5.692772 | 5.092772 | 5.192772 | 5.192772 |
S1C=2C(N=C1NC(=O)C(SC3=NC(O)=CC(=N3)C)CC)=CC=C(OCC)C2
| 0.453475 | 3.734746 | 0.834746 | 3.034746 | 2.834746 |
S(=O)(=O)(N1CCC(N2N=NC=3C2=CC=C(C3)C)CC1)C=4C=CC(C(=O)N5C(CCCC5C)C)=CC4
| 0.542108 | 6.821083 | 2.821083 | 5.921083 | 5.321083 |
O=C1N(N=C(C=2C1=CC=CC2)C(=O)NCC3=NC=CC=C3)CCC
| 0.78049 | 7.704902 | 6.504902 | 7.104902 | 6.004902 |
O=C(N)CN(C=1N=C(N2CCCCC2)N=C(N3CCCCC3)N1)C#N
| 0.610522 | 4.205225 | 2.405225 | 2.005225 | 3.705225 |
BrC=1C(OCC(=O)C2=C(O)C=C(O)C=C2)=CC=CC1
| 0.848596 | 6.885958 | 6.685958 | 6.385958 | 6.185958 |
O1C(CCC1)CNC=2N3N=C(N=C3C=4C(N2)=CC(OC)=C(OC)C4)C5=CC=CN=C5
| 0.522174 | 5.321742 | 0.921742 | 3.921742 | 3.221742 |
ClC1=C(S(=O)(=O)NCC2OCCC2)C=C(OCC(=O)N)C(=C1)C
| 0.751002 | 6.110021 | 5.710021 | 5.410021 | 4.910021 |
S(=O)(=O)(N1CC(CCC1)C(=O)NC2=C3CCCCC3=CC=C2)C=4C5=NON=C5C=CC4
| 0.668172 | 8.681719 | 4.681719 | 7.681719 | 7.181719 |
O=C(N1CCN(CC1)C=2N3N=CC(=C3N=C(C2)C)C4=CC=CC=C4)C=5OC=CC5
| 0.539807 | 5.39807 | 2.49807 | 3.99807 | 5.29807 |
O(C=1N=C(N(C2=CC=CC=C2)C3=CC=CC=C3)N=C(N4C=CN=C4)N1)C
| 0.551515 | 5.015147 | 3.615147 | 3.615147 | 3.915147 |
O=C1N(C=2C(C=3N(C(=CC31)C(=O)NCCCOC)C)=CC=CC2)C
| 0.726815 | 6.068153 | 4.568153 | 4.568153 | 4.668153 |
N1(N=NC=2C1=CC=CC2)CC=3N=NN(C4=CC5=C(NN=C5)C=C4)C3
| 0.549132 | 5.391317 | 4.391317 | 4.991317 | 4.791317 |
O1C=2C=C(C(=O)NC3=C(N4CCCC4)C=CC=C3)C=CC2OC1
| 0.945115 | 8.151152 | 8.251152 | 8.051152 | 7.951152 |
S(=O)(=O)(C=1N=C(C=2C(OC)=CC=CC2)C=C(N1)C(F)(F)F)CCCC(=O)N3CCOCC3
| 0.57026 | 5.702598 | 3.602598 | 5.402598 | 4.802598 |
C12=C(N=C3C(=C1O)C=CC(Cl)=C3)CC(CC2=O)C4=C(C=C(C=C4)Cl)Cl
| 0.568002 | 6.280024 | 5.080024 | 5.080024 | 4.480024 |
S1C(N2CCCCC2)=NC(=C1)C(=O)COC(=O)C3=NC=C(N=C3)C
| 0.606211 | 4.46211 | 3.76211 | 4.66211 | 4.66211 |
O1C=2C(C3=NC=4N(N=NN4)C(C3C1)C=5C=CC(=CC5)C(OC)=O)=CC=CC2
| 0.649952 | 6.099524 | 5.599524 | 5.799524 | 4.799524 |
O(C(=O)C=1NC=C2N=C3C(=C2C1)CCCC3)CC
| 0.82593 | 6.459295 | 6.259295 | 5.859295 | 5.659295 |
S1C(N(CCN2CCOCC2)C(=O)C1)C=3C(=NN(C3)C4=CC=CC=C4)C5=CC=6OCCOC6C=C5
| 0.523432 | 4.934321 | 1.634321 | 4.934321 | 3.434321 |
S1C=2N=C(N=C(O)C2C(=C1C)C)C
| 0.699685 | 4.196854 | 3.496854 | 3.696854 | 3.096854 |
FC1=CC=C(C2=NOC(C2)C(=O)NC3=CC=C(C=C3)C(=O)C)C=C1
| 0.877664 | 8.276638 | 8.276638 | 8.076638 | 7.476638 |
O(C=1C=CC(NC(=O)NCCCN2C(CCCC2)C)=CC1)C
| 0.794187 | 6.841867 | 6.041867 | 6.241867 | 5.741867 |
FC1=CC=C(C(=O)C=2OC=3C(C2NC(=O)C)=CC=CC3)C=C1
| 0.748725 | 7.387255 | 6.787255 | 6.487255 | 5.987255 |
ClC=1C=CC(NCC=2N(C(SCC3=CC=CC=C3)=NN2)C)=CC1
| 0.674038 | 5.840382 | 4.140382 | 4.840382 | 4.940382 |
O=C1NC(=O)N(C=2N=C(N(C21)CCC)N3CCN(CC(=O)C=4C=5C(N(C4C)C)=CC=CC5)CC3)C
| 0.423908 | 3.939081 | 0.939081 | 3.339081 | 3.239081 |
O1C(CCC1)C(=O)NC2=CC=C(C=C2)C(OCC)=O
| 0.843554 | 6.33554 | 5.33554 | 5.53554 | 5.43554 |
S(C=1N(C2CCCCC2)C(=NN1)CC=3SC=CC3)CC#N
| 0.780396 | 5.103963 | 5.303963 | 5.203963 | 3.603963 |
O1CCN(C(C=2N(N=NN2)C3CCCC3)C4=CC=5C(N=C4O)=C(C=CC5C)C)CC1
| 0.709479 | 7.394786 | 6.394786 | 4.794786 | 5.294786 |
S(=O)(=O)(N1CCC(N2N=NC=3C2=CC=CC3)CC1)C4=CC(S(=O)(=O)N5CCCCC5)=CC=C4
| 0.545563 | 6.155634 | 2.155634 | 4.955634 | 5.955634 |
S1C=2N(C=3C1=CC=CC3)C(=O)CC(N2)=COC(=O)CC=4C=5C=C6CCCC6=CC5OC4
| 0.443049 | 6.930489 | 0.930489 | 5.830489 | 4.930489 |
O=C(NC=1C=CC(C(=O)NCCCN2C=CN=C2)=CC1)CCCC
| 0.695027 | 4.950274 | 3.650274 | 4.850274 | 4.250274 |
ClC=1C=C(C(=S)N2CCN(CC2)CCO)C=CC1Cl
| 0.86497 | 6.549698 | 6.249698 | 5.249698 | 5.249698 |
S1C(=NC(=C1)C)CCC=2SC=C(N2)C
| 0.800662 | 4.006616 | 4.106616 | 4.106616 | 4.106616 |
S(C=1N=C(C=C(C1C#N)C=2C=NC=CC2)C)CC#N
| 0.798419 | 4.284193 | 5.484193 | 4.784193 | 4.384193 |
BrC1=CC(C2N3N=NN=C3N=C(C2C(=O)NC4=C(OC)C=CC=C4)C)=CC=C1
| 0.670066 | 5.900659 | 3.900659 | 3.400659 | 4.100659 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCC2=CC=CN=C2)CCC
| 0.850735 | 6.50735 | 6.30735 | 6.40735 | 5.70735 |
S(=O)(=O)(N1CC(CCC1)C(=O)NCC2OCCC2)C=3C4=NSN=C4C=CC3
| 0.799247 | 5.992472 | 5.292472 | 6.592472 | 5.792472 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C(C(F)(F)F)=CC=CC4)C=C3)=C1)C(=NC=C2)N
| 0.362995 | 5.129946 | 0.929946 | 3.929946 | 3.529946 |
S(=O)(=O)(N1CCOCC1)C=2C(OC)=CC=C(C2)C(=O)NC3=CC=C(C=4OC(=CC4)C)C=C3
| 0.609356 | 6.893561 | 3.393561 | 6.793561 | 4.393561 |
O1C=2C(OCC1)=CC(=C(NC(=O)C(C)C)C2)C(=O)C3=CC=CC=C3
| 0.876259 | 7.462591 | 7.362591 | 7.062591 | 6.662591 |
S1C(SCC(=O)C=2OC=CC2)=NN=C1SCC(=O)C=3OC=CC3
| 0.440746 | 2.407464 | 1.707464 | 2.007464 | 1.507464 |
S(=O)(=O)(C1=C(OC(=O)C=2OC=CC2)N(N=C1C)C(C)(C)C)C3=CC=C(C=C3)C
| 0.6148 | 3.947998 | 2.147998 | 4.847998 | 3.647998 |
C1(=CC2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
| 0.478597 | 4.885966 | 4.285966 | 3.685966 | 2.285966 |
N1=NC(=NN=C1C2=CC=CN=C2)C3=CC=CN=C3
| 0.668724 | 4.687239 | 4.687239 | 4.387239 | 3.987239 |
O(C=1C=C2C3=NNC(=C3CC2=CC1)C4=CN=C(C=C4)C#N)CCCN5CCN(C(=O)NC)CC5
| 0.430898 | 4.608984 | 1.808984 | 4.708984 | 2.908984 |
FC1=C(C(=O)N2CC(C=3ON=C(N3)C=4C=CC(=CC4)C)CCC2)C(F)=CC=C1
| 0.674979 | 6.549792 | 3.949792 | 7.449792 | 5.649792 |
S(=O)(=O)(NC=1C=C(OC)C=CC1)C2=C(OC)C=CC(=C2)C
| 0.922256 | 7.622562 | 7.522562 | 7.522562 | 7.122562 |
S(C=1OC(=NN1)CNC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC(=O)NCC3=CC=CC=C3
| 0.404836 | 3.748359 | 0.648359 | 3.448359 | 2.648359 |
S1C(NC(=O)C=2C=CC(S(=O)(=O)N3CCOCC3)=CC2)=C(C4=C1CN(CC4)C)C(OCC)=O
| 0.615188 | 5.951882 | 2.251882 | 5.051882 | 3.851882 |
OC=1N(C=2N=C(N=C(C2N1)C(=O)N)CC(C)C)C3=CC=C(C=C3)C
| 0.763854 | 6.138537 | 6.938537 | 5.838537 | 5.338537 |
S1C(=NC=2C1=CC=CC2)CSC=3N(N=NN3)C=4C(OCC)=CC=CC4
| 0.479342 | 3.893416 | 3.393416 | 3.193416 | 3.293416 |
S(C=1N(C=2C(N1)=CC=CC2)CC3=NC(N(C)C)=NC(=N3)N)CC
| 0.716731 | 4.767315 | 4.667315 | 5.167315 | 4.567315 |
FC=1C(NC(=O)C2=CC(C=3N=C4N(C3C5=NC(=NC=C5)NC6=CC=C(N7CCN(CC7)CC)C=C6)C=CC=C4)=CC=C2)=CC=CC1
| 0.196904 | 4.569036 | -0.030964 | 2.169036 | 2.969036 |
ClC1=CC=C(OCC=2SC(NC(=O)C3OCCC3)=NN2)C=C1
| 0.906303 | 8.063031 | 6.163031 | 7.263031 | 6.863031 |
S(C=1N(C2=CC=CC=C2)C(=NN1)C)CCOC=3C(OC)=CC=CC3
| 0.483704 | 3.337042 | 3.637042 | 3.637042 | 2.737042 |
O=C1N(CC(O)COC=2C=CC(=CC2)C(OCCC)=O)C(=O)NC1(C)C
| 0.532445 | 4.024448 | 2.724448 | 3.824448 | 3.124448 |
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