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=C(N1CCCCCC1)C=2NC(=C(C2C)C(=O)C)C
| 0.833168 | 6.031682 | 6.231682 | 6.331682 | 4.431682 |
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(F)C=CC4)C=C3)=C1)C(=NC=C2C5=COC=C5)N
| 0.291512 | 4.815117 | 0.915117 | 3.415117 | 2.115117 |
O(C=1C(NC(=O)CN2CCN(CC(=O)NC3=CC=C(OCC4=CC=CC=C4)C=C3)CC2)=CC=CC1)C
| 0.454857 | 5.148566 | 2.848566 | 4.048566 | 4.448566 |
O(C1=CC(C=2N=C(N3C2C(=NC=C3)N)C4CC(C4)CN5CCCC5)=CC=C1)CC6=CC=CC=C6
| 0.41926 | 5.492598 | 1.692598 | 4.292598 | 4.192598 |
S(=O)(=O)(N(CC1=CC=CC=C1)CC(=O)NCC2=CC=3OCOC3C=C2)C
| 0.791477 | 6.714773 | 6.314773 | 6.214773 | 5.714773 |
S1C=2N=CN(CC(=O)NCC=3OC=CC3)C(=O)C2C=C1C4=CC=CC=C4
| 0.589688 | 5.596882 | 3.396882 | 5.396882 | 4.496882 |
S(C=1N(C(=NN1)C(C)C)CCC)CC(=O)C2=CC=3OCCOC3C=C2
| 0.554865 | 3.948648 | 3.248648 | 3.948648 | 2.848648 |
ClC=1C(CSC=2N(C=3C(N2)=CC=CC3)C)=CC=C(C1)C#N
| 0.673328 | 5.733275 | 5.433275 | 4.633275 | 5.233275 |
C1(=CC=2C(OC=3C=CC(=CC3)Br)=CN=CC2S1)C(=O)N
| 0.778666 | 6.486657 | 5.286657 | 5.886657 | 4.786657 |
O=C1C2C(NC=3C(N=C2CCC1)=CC=CC3)C4=CC=CN=C4
| 0.871455 | 6.814551 | 8.114551 | 7.014551 | 6.114551 |
O=C(/C=C/1\N(C=2C(C1(C)C)=CC=CC2)C)COC(=O)CN3N=C(N=N3)C=4C=CC=CC4
| 0.449906 | 5.399057 | 2.199057 | 4.999057 | 3.399057 |
O1C(C(=O)C=2C=3C(N(C2)CCOC=4C(OC)=CC=CC4)=CC=CC3)=CC=C1
| 0.453156 | 4.531555 | 3.731555 | 2.731555 | 4.131555 |
S1C=2C(C(C3=CC=C(NC(=O)NC4=CC(=CC=C4)C)C=C3)=C1)=C(N=CC2C#CC5=CN=CC=C5)N
| 0.267306 | 4.073062 | 0.473062 | 2.473062 | 1.673062 |
FC(F)(F)C1(N(C2CC1C=C2)C(=O)C3=CC(F)=CC=C3)C(F)(F)F
| 0.550162 | 3.201624 | 5.101624 | 4.001624 | 2.101624 |
O1C(=C(N2C(=O)N=C(N3CCOCC3)C=C2)N=C1C=4C=CC=CC4)C5=CC=CC=C5
| 0.522856 | 6.428556 | 1.728556 | 5.628556 | 4.528556 |
O(C1=CC=C(NC=2N=CN=C3C2C=CC=C3)C=C1)CC4=CC=CC=C4
| 0.563072 | 6.330721 | 3.030721 | 5.230721 | 4.430721 |
O=C1C2C(C3=CC=C(OCC)C=C3)CC(=O)N=C2CCC1
| 0.857676 | 7.376758 | 7.076758 | 6.276758 | 5.876758 |
ClC=1C(CN2C(CCC2=O)C(=O)NCCCOC)=CC=CC1
| 0.780266 | 5.602657 | 5.002657 | 5.602657 | 4.502657 |
S1C(=NC(C2=CC=CC=C2)=C1)CCNC(=O)COC
| 0.878915 | 6.689152 | 5.989152 | 5.889152 | 5.989152 |
BrC1=CC=C(C2NC=3N(N=CC3C(=O)NCC=4OC=CC4)C(C2)C(F)(F)F)C=C1
| 0.574638 | 5.446375 | 2.346375 | 5.246375 | 4.646375 |
BrC1=C2N(N=C1CO)C(CC(N2)C3=CC=CC=C3)C(F)(F)F
| 0.838637 | 6.186374 | 6.586374 | 6.186374 | 4.986374 |
BrC=1OC(C(=O)N=C2N(CC=C)C(SC2C(OCC)=O)=S)=CC1
| 0.414372 | 1.243722 | 1.443722 | 0.843722 | 0.343722 |
N1(CCCC1)C2=NC(N3CCCC3)=NC(=N2)C#N
| 0.770973 | 4.909732 | 4.109732 | 5.609732 | 4.209732 |
S(C=1N(CCCOC)C(=NN1)C=2OC=CC2)CC(=O)NC3=NC(=CC=C3)C
| 0.445311 | 3.353106 | 1.553106 | 2.553106 | 1.653106 |
C1(N(=O)=O)=CN=C(N1CC(O)C)C
| 0.548159 | 1.88159 | 0.68159 | 1.28159 | 1.58159 |
O=C(NC=1N=CC=NC1)C(C2=CC=CC=C2)CC
| 0.894745 | 6.947451 | 6.247451 | 6.347451 | 6.347451 |
ClC1=C(NS(=O)(=O)C=2C=CC(N)=CC2)N=C(N=C1C)COCC
| 0.76915 | 6.291499 | 5.691499 | 4.691499 | 4.791499 |
S(=O)(=O)(N(C)C)C1=CC=C(NC(=O)C2=NC=CC=C2)C=C1
| 0.929903 | 7.699031 | 6.099031 | 6.699031 | 6.899031 |
S1C2=C(C(=C1NC(=O)CN3CCCCC3)C#N)CCC2
| 0.930008 | 6.700076 | 7.000076 | 6.400076 | 6.800076 |
O1C2=C(OC1)C=CC(NC(C3=CC(OC)=C(OC)C(OC)=C3)C(=O)NC4CCCCC4)=C2
| 0.637888 | 5.078876 | 2.878876 | 4.178876 | 4.578876 |
C12=C(OC(=C1C=CC(=C2OC)OC)C3C=4C(=CC5=C(C4)OCO5)CCN3C)O
| 0.742394 | 5.723936 | 3.423936 | 4.023936 | 5.323936 |
C=1(C=CC(=CC1)CCN2C(C3=CC(=CC=C3C(C2=O)(C)C)OC)=O)S(=O)(=O)NC(NC4CCCCC4)=O
| 0.53161 | 7.216095 | 2.716095 | 6.916095 | 5.816095 |
N1=C(NC2=CC3=C(C=C2)C=NN3)N=C(NC=4C=CC=CC4C(O)=O)C=C1
| 0.436614 | 5.166141 | 2.466141 | 4.166141 | 2.766141 |
O(C=1C(CNC=2N(C=3C(N2)=CC=CC3)CCN4CCCCC4)=CC(OC)=CC1)C
| 0.621958 | 5.419579 | 3.619579 | 5.319579 | 5.119579 |
C=1(C2=C(C=CC(=C2)OCC)NC(C1)(C)C)C
| 0.815319 | 5.653193 | 5.653193 | 5.853193 | 5.753193 |
S(=O)(=O)(N)C1=CC=C(CNC2C(=NC3=CC4=C(N(N=C4)C(OC(C)(C)C)=O)C=C3)C(=O)C2=O)C=C1
| 0.504507 | 5.345072 | 2.145072 | 3.645072 | 4.945072 |
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)C=O)C(=O)CCCC
| 0.367789 | 0.677887 | -1.022113 | 1.077887 | 0.077887 |
O(C1=CC(C2=NN3C(=N2)N=C(C(=C3C)CCC(=O)NCC=4OC=CC4)C)=CC(OC)=C1)C
| 0.452934 | 4.529344 | 0.729344 | 2.929344 | 3.229344 |
ClC1=CC=C(S(=O)(=O)N2S(O)=CC(C(=C2)C)C)C=C1
| 0.85048 | 6.104795 | 6.804795 | 6.604795 | 5.304795 |
S(C=1N(C2=C(N(C(=O)NC2=O)C)N1)CCC3=CC=CC=C3)CCC
| 0.695715 | 5.957154 | 4.757154 | 5.057154 | 4.757154 |
N1(C(=NC=2C1=CC=CC2)C=3C=CC(N(C)C)=CC3)CC
| 0.718133 | 5.781331 | 5.381331 | 5.581331 | 4.381331 |
ClC1=CC(N2C(O)=C(N3CCC(NC=4C=CC(OC)=CC4)CC3)C=C2O)=CC=C1F
| 0.542512 | 5.325118 | 2.425118 | 4.125118 | 4.225118 |
C=1C=CC2=NC(=CC(=C2C1)C(N3CCN(CC3)C=4C=CC=CN4)=O)C5=CC=C(C=C5)OCC
| 0.453691 | 5.136906 | 1.736906 | 3.936906 | 4.236906 |
S(=O)(=O)(N1CCN(CC1)C)C=2C=C(C=3N4N=C(C=5C(C4=NN3)=CC=CC5)C)C(=CC2)C
| 0.49071 | 6.207099 | 1.807099 | 3.907099 | 4.007099 |
S1CCN=C1SCC(=O)NCC=2OC=CC2
| 0.891118 | 5.111182 | 5.211182 | 5.111182 | 5.411182 |
S(=O)(=O)(N1CCCCCC1)C2=CC=C(OCCCC)C=C2
| 0.756187 | 5.46187 | 5.36187 | 5.16187 | 4.66187 |
S1C(C(N(C2=C(C=C(C=C2)C)C)C1=S)=N)C(=O)N
| 0.812083 | 5.420825 | 5.820825 | 5.220825 | 4.120825 |
FC=1C(C=2N=C3N(C2C=4N=C(N=CC4)NCC(O)(C)C)C=CN=C3CC5CC5)=CC=C(F)C1
| 0.437332 | 4.773317 | 1.073317 | 3.373317 | 3.173317 |
S(=O)(=O)(N1CCN(CC1)CC(=O)NC2=C(OC)C=CC(=C2)C)C3=CC=C(F)C=C3
| 0.772809 | 6.628087 | 6.328087 | 6.528087 | 4.928087 |
S(=O)(=O)(NC=1C=C2N=C(C(=NC2=CC1)C)C)C3=CC=C(N)C=C3
| 0.72025 | 6.102496 | 5.302496 | 6.202496 | 5.402496 |
FC1=C(C=2N=C(ON2)CCC(=O)NC3=CC=C(OC4=CC=CC=C4)C=C3)C=CC=C1
| 0.456634 | 4.966338 | 3.066338 | 5.166338 | 5.366338 |
O(C=1C=C2C=3N(C(=O)NC(=NCCCCCC)C3)CCC2=CC1OC)C
| 0.774872 | 6.248716 | 4.248716 | 5.848716 | 6.148716 |
OC1=C(C2=NC(=NC(=C2)C3=CC=CC=C3)N)C=CC=C1
| 0.744837 | 6.748367 | 6.848367 | 6.448367 | 5.448367 |
S\1C(CC(=O)N(/C1=N/C2=CC=CC=C2)C)C(=O)NC=3C=C(OCC)C=CC3
| 0.855058 | 8.15058 | 5.05058 | 6.85058 | 7.75058 |
S(C1=CC=C(CNC2=NC=CC=C2)C=C1)C
| 0.814653 | 5.346528 | 5.146528 | 5.046528 | 5.146528 |
O(C=1C(N2C3=NC=4C(N=C3C(=C2N)C(=O)NCC=5OC=CC5)=CC=CC4)=CC=C(OC)C1)C
| 0.410857 | 3.408571 | 0.508571 | 2.608571 | 2.108571 |
O1C(C2C(C(=O)C=C(C2)C3=CC=C(OC)C=C3)C(OCC)=O)=CC=C1
| 0.614392 | 4.643919 | 4.943919 | 5.043919 | 3.443919 |
S1C(CC)=C/C(=C/N(C2=CC=CC=C2)C)/C1=O
| 0.759211 | 4.692113 | 5.092113 | 4.492113 | 4.892113 |
O1CCN(CCCN=C(C2C(=O)N(CC3=CC=CC=C3)C(=O)NC2=O)C)CC1
| 0.429917 | 2.999172 | 1.399172 | 3.199172 | 1.999172 |
OC=1NC2=C(C1NC(=O)C)C=C(OC)C=C2
| 0.722482 | 5.324823 | 4.424823 | 4.224823 | 3.924823 |
S(=O)(=O)(C=1C=C(NC(=O)NC2=CC=CC=C2)C(O)=CC1)CC
| 0.754832 | 6.548318 | 4.348318 | 5.048318 | 5.548318 |
S1C(CNC(=O)CCCC(=O)NC2=NOC(=C2)C)=CC=C1
| 0.822714 | 6.227143 | 5.727143 | 6.227143 | 6.627143 |
O=C1N(C(=C(C(=N1)NCC2=CC=CC=C2)C(=O)C)C)C3=CC=CC=C3
| 0.727334 | 6.073344 | 5.573344 | 6.173344 | 4.773344 |
FC=1C=CC(C2=CC=3C(OC2=O)=CC(O)=CC3)=CC1
| 0.679429 | 7.494288 | 5.794288 | 5.394288 | 4.694288 |
O1C=2C(N(C1=O)CCC(=O)N)=CC=CC2
| 0.792341 | 5.223413 | 4.423413 | 4.723413 | 4.623413 |
OC=1N(C(O)=C2C1C(NC2C=3OC=CC3)(CCC)C(OC)=O)C4=CC=C(C=C4)C
| 0.569824 | 4.69824 | 2.99824 | 1.89824 | 2.59824 |
FC(F)(F)C=1C=C(NC(=O)NC=2C=3C(N=CC2)=CC(OC)=CC3)N=CC1
| 0.728308 | 7.68308 | 4.08308 | 6.28308 | 6.08308 |
O=C1N(C=CC2=C1C=CC=C2)CC(=O)NCCC(=O)N3CCN(C4=C(C(=CC=C4)C)C)CC3
| 0.631384 | 8.113841 | 4.313841 | 6.813841 | 5.913841 |
O1C(CCC1)CNC(=O)C2=CC=3NC(=O)N(C(=O)C3C=C2)CCOC
| 0.779516 | 6.295161 | 4.195161 | 6.095161 | 5.995161 |
O=C1N2C(=NC=3N(CCCCC)/C(=N/C(=O)C)/C(=CC31)C#N)C=CC=C2
| 0.532805 | 3.828051 | 2.728051 | 2.628051 | 2.728051 |
N12N=CN=C1N=C(C=C2N3CCN(C(C4=CC=CC=C4)C5=CC=CC=C5)CC3)C
| 0.540099 | 4.800986 | 1.900986 | 5.200986 | 3.400986 |
C1=C(C(C#N)=C(N=C1C(NCC=2C=CC=NC2)=O)OCC)N
| 0.858342 | 6.683417 | 5.783417 | 6.083417 | 5.683417 |
S1C=2C(N=C1SCC(=O)N3CCOCC3)=CC=CC2
| 0.814359 | 6.043595 | 5.843595 | 5.643595 | 5.743595 |
O(C1=C(C(=O)NCCN2C=3C(C=C2)=CC=CC3)C=CC=C1)C
| 0.785582 | 6.555822 | 6.255822 | 6.155822 | 6.355822 |
ClC1=C(C2=NOC(=C2C(=O)NCC=3SC=CC3)C)C=CC=C1
| 0.774801 | 6.44801 | 5.44801 | 5.84801 | 5.64801 |
S1C(=NC(OCCNC(=O)NC=2C=CC=CC2)=O)C(N(C1=S)C)C
| 0.629688 | 5.196884 | 3.496884 | 4.596884 | 2.496884 |
BrC1=CC(CN2C3=C(N(C(=O)N(C3=O)C)C)N=C2NCC(O)C)=CC=C1
| 0.64108 | 4.410795 | 3.710795 | 2.910795 | 3.710795 |
S(C=1N(C(=NN1)C=2N=CC=CC2)C)CC3=NC=4C(N3)=CC=CC4
| 0.584684 | 5.146844 | 3.746844 | 4.546844 | 4.746844 |
O=C1N(C(C=2C=3C(N(C2)C)=CC=CC3)C(C4=C1C=CC=C4)C(=O)O)C
| 0.782825 | 5.828249 | 6.128249 | 6.328249 | 5.428249 |
O(C1(OC)N=C(N)C2(C1(C2C=3C=C4OCOC4=CC3)C#N)C#N)C
| 0.816626 | 5.366259 | 5.366259 | 3.966259 | 4.266259 |
O(C(=O)C1=CC=C(NC(=O)C2=C(O)NC(=O)NC2=O)C=C1)CC
| 0.593031 | 4.830309 | 4.330309 | 4.330309 | 3.930309 |
S1C(N(CC=2OC=CC2)C(=O)CC)=NC(C3=CC=CC=C3)=C1
| 0.703518 | 4.735181 | 5.835181 | 5.135181 | 3.835181 |
S1C2C(N=C(SCC(=O)NC3=C(OC)C=C(OC)C=C3)N(C2=O)C4=CC=C(F)C=C4)=CC1
| 0.685237 | 6.252371 | 3.452371 | 6.652371 | 4.652371 |
S1C(N(CC2=CC=CC=C2)C)=NN=C1NC(=O)C=3C(=NOC3C)C=4C=CC=CC4
| 0.512124 | 5.721243 | 1.821243 | 4.921243 | 4.121243 |
O=C1N(C(=O)C(N1CC2=NC=CC=C2)CC(=O)NCC)C3=CC=C(C=C3)C
| 0.79517 | 6.551703 | 7.151703 | 6.851703 | 5.551703 |
O=C1C(CCCC1)C(=O)C=2C=CC(OC)=CC2
| 0.594048 | 3.740477 | 3.740477 | 3.740477 | 3.440477 |
S1C2=C(CCN(C2)CC)C(=C1NC(=O)C=3C=CC(S(=O)(=O)N4CCOCC4)=CC3)C(OC)=O
| 0.615188 | 5.751882 | 2.551882 | 5.351882 | 3.451882 |
S1C=2N(N=C(C2C=C1C(=O)NC3CCN(CC3)C(OCC)=O)C4=C(F)C=CC=C4)C
| 0.683294 | 6.132944 | 3.832944 | 6.232944 | 6.532944 |
ClC1=C(C=2OC(=NN2)C=3C=CC(Cl)=CC3)C=CC=C1
| 0.685961 | 6.159605 | 5.759605 | 5.459605 | 5.659605 |
S1C=2C=C(C(OCC(=O)C3=C(N(C(=C3)C)CCOC)C)=O)C=CC2N=C1
| 0.469529 | 3.195287 | 1.895287 | 2.695287 | 2.195287 |
N1(C=2N=C(N=C(C2)C)C3=CC=CC=C3)CCN(C4=CC=CC=C4)CC1
| 0.731471 | 7.314711 | 3.714711 | 6.514711 | 5.414711 |
FC(F)(F)C=1C=C(NC(=O)C2=C(NN=C2)N)C=CC1
| 0.782207 | 6.222072 | 6.422072 | 5.622072 | 5.722072 |
ClC1=C(C=C(NC(=O)CN2CCN(CC2)CC(=O)NC=3C(OC)=CC=CC3)C=C1)C(F)(F)F
| 0.628409 | 6.384088 | 3.384088 | 6.184088 | 4.984088 |
S1C(C2=NN(C=C2C3N4C=5C(N=C4NC(=N3)N)=CC=CC5)C6=CC=CC=C6)=CC=C1
| 0.464998 | 3.949975 | 0.849975 | 3.949975 | 3.549975 |
O1C23OC=4C(C=C2CN(CC3=CC=5C1=CC=CC5)C)=CC=CC4
| 0.74232 | 6.623202 | 7.423202 | 4.123202 | 5.723202 |
O=C(NC=1C=CC(N2CCN(CC2)CC3=CC=CC=C3)=CC1)C4=CC=CN=C4
| 0.742613 | 7.826135 | 4.326135 | 6.726135 | 6.126135 |
O=C1N(C(C)C(=O)NC2=CC=C(C=C2)C(OC)=O)C(=O)C=3C1=CC=CC3
| 0.67182 | 6.418202 | 5.218202 | 5.618202 | 5.818202 |
S1C2C(N=C(SCC(=O)NC3=CC=4OCOC4C=C3)N(C2=O)CC5=CC=CC=C5)=CC1C
| 0.719131 | 7.591309 | 4.291309 | 5.991309 | 6.691309 |
BrC1=CC=C(C=2ON=C(C2)C(=O)NCCN3CCOCC3)C=C1
| 0.86139 | 7.313902 | 5.613902 | 6.913902 | 6.613902 |
S1C(N2C=3C(N=C2N)=CC=C(C3)C#N)=NC(=C1)C4=CC=CC=C4
| 0.61224 | 5.922395 | 4.122395 | 4.222395 | 4.022395 |
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