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
⌀ |
|---|---|---|---|---|---|
ClC=1C(OC=2N(C3=C(N(C(=O)N(C3=O)C)C)N2)CCC(C)C)=CC=CC1
| 0.686019 | 5.160187 | 5.160187 | 4.860187 | 4.360187 |
O=C(N1C=2C(C(N(C3=CC=CC=C3)C(=O)C)CC1C)=CC=CC2)CCC
| 0.801337 | 6.413371 | 7.313371 | 5.613371 | 6.513371 |
S(C=1N(C(=NN1)C2=CC3=C(C=C2O)C=CC=C3)CC)CC(=O)N(CC)CC
| 0.627774 | 5.577738 | 3.777738 | 4.477738 | 4.177738 |
S(C=1N(C2=C(N(C(=O)NC2=O)C)N1)CCC)C/C=C/C
| 0.669806 | 4.298058 | 3.898058 | 3.498058 | 3.198058 |
O1C=2C=C(CN=CC3C(=O)N(C4=CC(OC)=CC=C4)C(=O)NC3=O)C=CC2OC1
| 0.612148 | 5.521479 | 3.521479 | 4.721479 | 4.621479 |
O1C2(C(=C(C1=O)C)C(=O)NCC=3C=C4OCOC4=CC3)CCC(CC2)C
| 0.842282 | 8.522825 | 7.722825 | 8.122825 | 6.722825 |
S1C(C(=O)NC2=CC3=NN(N=C3C=C2)C4=CC=CC=C4)=CC=C1
| 0.625443 | 6.754432 | 3.354432 | 5.754432 | 5.654432 |
FC1=CC=C(C=2N(C(=NC2)NCC=3C=C(F)C=CC3)C)C=C1
| 0.789517 | 6.695165 | 6.695165 | 6.595165 | 6.395165 |
O=C1N(CCCC)C(=O)NC(=O)C1C(=NC2=C(OC)C=C(OC)C=C2)CC
| 0.556449 | 3.564489 | 2.464489 | 3.164489 | 1.764489 |
S(C=1N(N)C(=NN1)C=2C=3C(N=C(C2)C=4C=CC(=CC4)C)=CC=CC3)CC(=O)NC(C(C)C)C
| 0.312571 | 3.025713 | -0.574287 | 2.425713 | 2.625713 |
O1C=2C(C(C(C1=O)=CC(OC)=O)C)=CC=C(OC(=O)C=3OC=CC3)C2
| 0.480783 | 3.50783 | 3.50783 | 3.40783 | 3.80783 |
BrC=1C=CC(C(=O)CCN2CCN(CC2)C=3C(F)=CC=CC3)=CC1
| 0.720787 | 6.307866 | 6.107866 | 5.607866 | 5.407866 |
S1C(CN2C(=O)C=3C(C2=O)=CC=CC3)=CN=C1NC(OC)=O
| 0.875961 | 6.759608 | 5.959608 | 6.559608 | 6.659608 |
S1C(=NN=C1NC(=O)COC2=CC=C(F)C=C2)C=3C=CN=CC3
| 0.778214 | 7.58214 | 5.98214 | 6.88214 | 6.48214 |
S(CC1=NC(=O)NC(C1C(OC)=O)C=2C(=CC=C(C2)C)C)CC=3OC=CC3
| 0.763431 | 5.234315 | 5.034315 | 5.534315 | 5.134315 |
O1C(=NC(=C1OC(=O)C)/C=N/C=2C=CC(=CC2)C(OCC)=O)C=3C=CC=CC3
| 0.471664 | 3.816638 | 0.916638 | 3.316638 | 3.516638 |
O(C1=CC(C2=C(N=C(N=C2O)CCC)C)=CC=C1OC)C
| 0.915365 | 6.353645 | 7.153645 | 6.353645 | 5.853645 |
O=C1N(CCC=2C(OC)=CC=CC2)C=NC3=C1N(C4=C3C=C(C=C4)C)C
| 0.568064 | 5.280641 | 4.680641 | 4.580641 | 4.180641 |
S1C2=C(CCCC2)C(=C1NC(=O)C3=C(N(C4=NC=5C(N=C34)=CC=CC5)CCCOC)N)C(OC)=O
| 0.292504 | 2.825041 | -1.174959 | 1.325041 | 1.025041 |
C1(=NC2=CC=CC=C2N1C)C3=CC=4N(C(CCC)=NC4C(=C3)C)CC=5C=CC(C6=C(C(=O)O)C=CC=C6)=CC5
| 0.243239 | 3.032386 | -0.167614 | 3.632386 | 1.932386 |
ClC1=CC=2C(=C(C3=NN(S(=O)(=O)C)C(C3)C=4C(OC)=CC=CC4)C(O)=NC2C=C1)C5=CC=CC=C5
| 0.391267 | 3.71267 | 0.61267 | 0.61267 | 2.21267 |
S1C(=NC(=C1)C)C2=C(N(C=C2O)CCC=3C=C(OC)C(OC)=CC3)N
| 0.704114 | 5.441136 | 3.941136 | 4.841136 | 4.541136 |
ClC=1C=C(NC(=O)/C(=C\2/CCC(CC2)C)/C#N)C=CC1
| 0.651089 | 5.310892 | 4.810892 | 4.710892 | 4.610892 |
FC1=C(C(=O)NC2CCN(CC2)CC(=O)NCC=3C(OC)=CC=CC3)C=CC=C1
| 0.749909 | 7.599091 | 4.599091 | 6.499091 | 7.099091 |
ClC=1C(C=2N(CCCN3C=CN=C3)C(=O)C4=C(N2)C=CC=C4)=CC=C(Cl)C1
| 0.490722 | 3.807222 | 4.107222 | 3.007222 | 2.307222 |
ClC1=CC(C(=O)C2=CC(C3=CC(OCC(N)CC=4C5=C(NC4)C=CC=C5)=CN=C3)=CC=C2N)=CC=C1
| 0.190055 | 3.400552 | -0.599448 | 2.800552 | 2.000552 |
ClC1=CC=C(C(=O)CSC=2N(NC(=O)C=3C=CC=CC3)C(=O)C=4C(N2)=CC=CC4)C=C1
| 0.267725 | 3.077251 | 1.877251 | 2.577251 | 2.177251 |
S1C=2N=C(SCC(=O)NCC3=CC=CC=C3)N(C(=O)C2C4=C1CSC(C4)(C)C)C5=CC=CC=C5
| 0.278756 | 2.987562 | -0.912438 | 1.687562 | 1.787562 |
ClC1=CC(N2NC(=O)/C(/C2=O)=C/C=3C=C(OC(=O)C=4SC=CC4)C=CC3)=CC=C1F
| 0.283917 | 3.739172 | 1.939172 | 2.639172 | 2.939172 |
O=C1N(C(N=C2C1C(CC=3C2=CC=CC3)(CC)C)=NCCO)C4=CC=CC=C4
| 0.88935 | 8.893497 | 5.193497 | 4.793497 | 6.393497 |
O1C(COC2=CC=CC=C2)=CC=C1C(=O)NC3=CC=C(OC)C=C3
| 0.741076 | 6.710761 | 5.410761 | 6.410761 | 6.610761 |
O(C1=CC(NC(=O)C=2C=CC(=CC2)C)=CC=C1)CC(OC)=O
| 0.862244 | 7.52244 | 6.82244 | 6.72244 | 6.62244 |
O=C(NCC1=CC=C(C=C1)C)C2N(CCC2)C(=O)NCC3=CC=CC=C3
| 0.869875 | 9.098748 | 5.698748 | 7.898748 | 8.098748 |
O=C(NC=1NN=C2C1C=C(C=3N=NN(C3C4=CC=CC=C4)CC5=CC=CC=C5)C=C2)CCC
| 0.363486 | 3.63486 | 1.03486 | 2.73486 | 2.53486 |
N1(CCC(CC1)CC2=CC=CC=C2)C(C=3N(N=NN3)C4CCCC4)C5=CC=C(C=C5)C#N
| 0.571117 | 5.811171 | 2.411171 | 4.911171 | 4.311171 |
S1C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)=C(C=C1CC)C(OCC)=O
| 0.55733 | 3.873303 | 4.173303 | 4.473303 | 3.473303 |
O=C(NC=1C=CN=CC1)C(NC(=O)C2CCCCC2)C(C)C
| 0.878326 | 6.683263 | 6.683263 | 6.783263 | 6.583263 |
S(C=1N(CC=2OC=CC2)C(=NN1)C=3C=CC=CC3)CC=4NC=5C(N4)=CC=CC5
| 0.425553 | 3.955529 | 2.355529 | 2.655529 | 3.355529 |
S(=O)(=O)(N1N=C(OC(=O)C2=C(OC)C(OC)=CC=C2)C=C1N)C3=CC=C(C=C3)C
| 0.605994 | 5.459937 | 3.859937 | 5.059937 | 5.159937 |
S1N(CC(=O)N2CC(CCC2)C(OCC)=O)C(=O)C3=C1N=C(C=C3C)C
| 0.760083 | 6.500826 | 4.200826 | 6.300826 | 6.200826 |
ClC=1C=C(C(=O)COC(=O)C2=CC=CN=C2)C=CC1Cl
| 0.64111 | 4.711102 | 3.711102 | 4.711102 | 4.211102 |
ClC=1C=C(NC(=O)C2=CC=CN=C2)C(OC)=CC1
| 0.925109 | 7.451089 | 7.051089 | 6.751089 | 6.951089 |
O=C1N(C2=C(C(=O)N1CCC(=O)NCC=3OC=CC3)C=CC=C2)CC=4C(=CC=C(C4)C)C
| 0.487152 | 5.071524 | 2.971524 | 3.871524 | 3.871524 |
S=1(O)(O)=CC(N(CC(C)C)C(=O)COC(=O)C=2SC=3CCCC3C2)CC1
| 0.567168 | 4.071677 | 3.171677 | 3.371677 | 2.971677 |
S(=O)(=O)(NC=1C=C2SC(OC2=CC1)=O)C=3C=C(C(O)=CC3)C(O)=O
| 0.642312 | 5.623117 | 5.223117 | 5.423117 | 4.523117 |
ClC1=CC=C(CSCC(=O)NC=2SC=CN2)C=C1
| 0.915585 | 7.055846 | 6.255846 | 6.155846 | 6.455846 |
S(=O)(=O)(C=1C2=NON=C2C=CC1)CCC(=O)NCCC3=CC=CC=C3
| 0.689343 | 6.193426 | 5.593426 | 5.393426 | 5.593426 |
O(CCC)C(=O)NC=1C=CC(=CC1)C(=O)N
| 0.813671 | 5.636708 | 5.036708 | 4.836708 | 4.636708 |
O1C(C=2N(C=3C(N2)=CC=CC3)CCOC4=CC(=CC=C4)C)=CC=C1
| 0.536045 | 5.260447 | 4.360447 | 4.460447 | 4.160447 |
S(=O)(=O)(N(CC=1SC=CC1)CCCN2CCOCC2)C3=C(C(OC)=O)C=CC=C3
| 0.560013 | 3.100134 | 2.300134 | 3.000134 | 2.000134 |
CCCCCCCCCCCC(=O)O
| 0.541253 | 1.812526 | 0.712526 | 0.712526 | 0.712526 |
O1C2=CC3=C(N=C(O)C(CN(CC4=CC=CC=C4)C(=O)C5=CC(OC)=CC=C5)=C3)C=C2OCC1
| 0.458084 | 5.280838 | 1.080838 | 3.780838 | 3.780838 |
ClC=1C=CC(NC=2N(C3=CC=CC=C3)C(O)=CN2)=CC1
| 0.765262 | 6.452625 | 6.452625 | 5.552625 | 6.052625 |
OC1(C2CC[N+](CC2)(C1=C)C)C3=CC=CC=C3
| 0.733716 | 4.637163 | 5.137163 | 4.737163 | 3.437163 |
S1C2=C(C(=C1NC(=O)CCC(=O)N3CCOCC3)C(OCC)=O)CC(OC2)(C)C
| 0.704809 | 6.148085 | 3.248085 | 5.948085 | 4.848085 |
O1CCN(CC(=O)N2CCN(C2)C(=O)C=3C=CC(=CC3)C)CC1
| 0.817787 | 7.877867 | 4.877867 | 6.377867 | 6.477867 |
S(=O)(=O)(N1CC(CCC1)C(=O)NC=2C=C(F)C(=CC2)C)C=3C(=NOC3/C=C/N(C)C)C
| 0.726963 | 6.369632 | 3.569632 | 5.869632 | 4.769632 |
S1C(=O)/C(/N=C1SC)=C/C=2C=C3OCOC3=CC2
| 0.739741 | 5.497413 | 5.197413 | 5.097413 | 4.297413 |
BrC=1C=C(Cl)C(OCC(ONC(=N)CC=2SC=CC2)=O)=CC1
| 0.452286 | 2.722864 | 2.522864 | 2.122864 | 1.622864 |
O(C1=C(NC2=NC(=NC(=C2)C=3C=CC=CC3)N)C=C(OC)C=C1)C
| 0.748077 | 6.680771 | 5.780771 | 6.380771 | 5.680771 |
ClC1=CC(CN=C2C(N(N(C2=O)C3=CC=CC=C3)C)C)=C(O)C=C1
| 0.930166 | 9.201656 | 7.601656 | 7.501656 | 7.201656 |
FC(F)(F)C=1N=C(N2CCN(CC2)C3=CC=CC=C3)N=C(C1)C=4C(OC)=CC=CC4
| 0.629009 | 6.890091 | 2.890091 | 6.090091 | 4.990091 |
S(C=1OC(=NN1)[C@@H](N)C(C)C)C/C=C/C2=CC=CC=C2
| 0.824056 | 6.540561 | 6.140561 | 5.440561 | 6.340561 |
S=C1N(C(=O)C2=C(N1)C=C(C=C2)C(=O)NC3=CC(OC)=C(OC)C(OC)=C3)CC=4OC=CC4
| 0.395975 | 3.559746 | 0.559746 | 3.359746 | 1.559746 |
S(C=1N(C2=NC=CC=C2N1)C)CC(=O)NC=3SC4=C(N3)C=CC(OCC)=C4
| 0.497907 | 4.479073 | 1.579073 | 4.079073 | 3.779073 |
O=C1N(C(NC2=C1C=CC=C2)C3=CC(OC)=C(O)C=C3)C4=CC=CC=C4
| 0.747052 | 7.770517 | 6.970517 | 5.870517 | 5.270517 |
S1C(C(N(C2=C(OC)C=CC(OC)=C2)C1=S)=N)C(OCC)=O
| 0.651841 | 3.018408 | 3.318408 | 1.518408 | 2.318408 |
S(C=1N(N=NN1)C=2C(OCC)=CC=CC2)CC(=O)NC(=O)NCC=3OC=CC3
| 0.546445 | 4.464453 | 2.864453 | 4.164453 | 4.564453 |
S(C1C(=O)CC(CC1=O)(C)C)C=2N(C(=NN2)C=3OC=CC3)C
| 0.808889 | 5.688892 | 5.988892 | 6.788892 | 5.288892 |
S(C=1N2C(=NN1)C(CC)=C(N=C2N)C)CC(=O)NC=3C=CC=CC3
| 0.690522 | 6.605221 | 4.705221 | 5.505221 | 4.705221 |
S1C=2N=C(SCC(=O)N3C4=C(NC(=O)C3)C=CC=C4)N(C(=O)C2C(C5=CC=CC=C5)=C1)CC=C
| 0.247267 | 2.972665 | -0.727335 | 1.572665 | 1.072665 |
C1(=C(C=CC(=C1)CNC(=O)CCCC/C=C/C(C)C)O)OC
| 0.538861 | 3.388606 | 3.088606 | 2.688606 | 2.888606 |
N1C(=O)N(C=2C(C1=O)C(C(N2)=O)(NC(C3=CC=CS3)=O)C(F)(F)F)CCC4=CC=C(OC)C(=C4)OC
| 0.571802 | 5.818021 | 2.018021 | 4.118021 | 4.718021 |
O=C1C(C(NC(C1C)C=2C(O)=C(OC)C=CC2)C3=C(O)C(OC)=CC=C3)C
| 0.763971 | 6.139705 | 5.539705 | 4.739705 | 6.039705 |
N1(N=NN=C1NC2CCCCC2)C3CCCCC3
| 0.894522 | 7.445216 | 7.045216 | 6.345216 | 6.945216 |
S1C(NC(=O)CN2CCCCC2)=NN=C1C=3C=CC(N(=O)=O)=CC3
| 0.658652 | 5.786516 | 2.786516 | 5.286516 | 4.886516 |
C1(=C(C(C(C)=O)=CC=C1OCCCOC2=CC=C(C=C2)OCC(O)=O)O)CCC
| 0.410448 | 2.60448 | 0.80448 | 2.70448 | 1.50448 |
O=C(N1CCC(CC1)C(OCC)=O)C23CC4CC(C2)CC(C3)C4
| 0.751335 | 5.713355 | 5.113355 | 5.513355 | 4.513355 |
O=C(C(C=1N(C=2C(N1)=CC=CC2)C)C#N)C=3C=C(OC)C(OC)=CC3
| 0.669704 | 5.297037 | 4.197037 | 4.497037 | 4.397037 |
S(N1CCCCCC1=O)C2=CC=CC=C2
| 0.715194 | 3.551938 | 4.251938 | 4.151938 | 3.651938 |
S1C=C(C2C3C(N(C(=N)C2C#N)C4=CC=CC=C4)=CCCC3=O)C=C1
| 0.878867 | 7.588671 | 8.188671 | 8.488671 | 5.488671 |
ClC=1C=CC(C2=NC(N)=C(C(C=3C=C(OC3)C)=C2)C#N)=CC1
| 0.759677 | 6.696769 | 5.996769 | 5.496769 | 5.096769 |
O=C1NC(=O)NC12C(CCCC2)CC=C
| 0.531029 | 2.810292 | 2.310292 | 1.910292 | 1.310292 |
O(C=1C=2C(C=3C(OCC)=CC=CC3)CC(=O)NC2C=C(OC)C1OC)C
| 0.855844 | 6.058435 | 5.258435 | 5.358435 | 4.858435 |
ClC=1C=CC(C(=O)CSC=2N=C(C=3OC=CC3)C=CC2C#N)=CC1
| 0.484044 | 3.940437 | 2.140437 | 3.040437 | 2.940437 |
ClC1=CC=C(CC2=C(N3N=CC(=C3N=C2C)C(=O)N4CCOCC4)C)C=C1
| 0.695947 | 5.859467 | 3.459467 | 5.759467 | 5.159467 |
S1C2=C(CCC2)C(=C1NC(=O)CN3C(=O)C(NC3=O)(CC)CC)C(=O)N
| 0.647474 | 4.874741 | 5.374741 | 4.274741 | 3.974741 |
S(C=1N(C(=NN1)CC=2SC=CC2)CC=C)CC(=O)NC=3C=CC(OC)=CC3
| 0.436338 | 2.463383 | 1.163383 | 2.263383 | 1.963383 |
ClC1=CC(OCCSC=2N(C(=NN2)C=3C=CN=CC3)C)=CC=C1
| 0.502877 | 3.028767 | 2.228767 | 2.828767 | 3.228767 |
S1C(=NC=2C1=CC=CC2)CC(=O)C3=CC(CCC)=C(O)C=C3O
| 0.692619 | 5.826193 | 5.226193 | 4.926193 | 5.226193 |
FC(F)(F)C1(NC(=O)C2=CC=CN=C2)C3C(N(C1=O)CC4=CC=CN=C4)=CC(CC3=O)(C)C
| 0.760546 | 6.005455 | 3.805455 | 4.705455 | 5.305455 |
S1C(=C(C(=C1NC(=O)CSC=2N(N=NN2)C)C(OCC)=O)C)CC
| 0.588834 | 3.988336 | 3.288336 | 3.388336 | 3.488336 |
S1C=2CCCCC2N=C1NC(=O)CCS(=O)(=O)C3=CC=C(C=C3)C
| 0.884217 | 8.342166 | 7.342166 | 8.042166 | 7.542166 |
S1C=2N(N=C(C2C=C1C(=O)NCC=3C(OC)=CC=CC3)C)CC4=CC=C(F)C=C4
| 0.508974 | 4.789743 | 1.789743 | 4.689743 | 4.189743 |
O(N1C=2C([N+](O)=C(C1=O)C=3C=CC(OCC)=CC3)=CC=CC2)CC=4N=CC=CC4
| 0.404537 | 3.445367 | 0.945367 | 3.445367 | 3.645367 |
O1C=2C(OC1)=CC=C(NC(=O)C3=C(NC(=O)C=4OC=CC4)C=CC=C3)C2
| 0.75141 | 8.214099 | 4.714099 | 6.714099 | 6.714099 |
BrC=1C=C(S(=O)(=O)N2CCC(CC2)C(OCC)=O)C=3N(C(=O)C4CC4)CCC3C1
| 0.599379 | 3.693795 | 1.793795 | 3.293795 | 3.493795 |
S(=O)(=O)(NCC(OCC)=O)C1=CC(C2=NN(C(=O)C3=C2C=CC=C3)C)=CC=C1C
| 0.614838 | 5.748377 | 3.148377 | 5.148377 | 4.848377 |
O(C=1C=CC(C2=C(N(N=C2C)CC3=CC=CC=C3)N)=CC1)C
| 0.800722 | 6.607217 | 6.407217 | 6.207217 | 6.007217 |
O(C1=CC(C2NC=3C=4C(N2)=CC=CC4C=CC3)=CC(OC)=C1O)C
| 0.677499 | 5.274988 | 4.574988 | 4.074988 | 5.274988 |
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