Compound,Smiles ,"DOR, binding Ki (nM)","KOR, binding Ki (nM)",TSPO binding Ki (nM),,MRS number
3,O[C@@H]1[C@H](O)[C@H]2[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC5=CC(Cl)=CC=C5)=NC(C#CC6=CC=C(F)C(F)=C6)=N4,">10,000",">10,000",1750,,5755
4,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC5=CC(Cl)=CC=C5)=NC(C#CC6=CC=C(F)C(F)=C6)=N4,2480,>10,340,,5698
5,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC5=CC(Cl)=CC=C5)=NC(Cl)=N4,">10,000",">10,000",">10,000",,3558
6,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC5=CC(Cl)=CC=C5)=NC(C#CC6=CC=CC=C6)=N4,">10,000",">10,000",2650,,5655
7,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC5=CC(Cl)=CC=C5)=NC(C#CC6=CC=C(F)C=C6)=N4,6620,">10,000",253,,5678
8,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC5=CC(Cl)=CC=C5)=NC(C#CC6=CC=CC=C6Cl)=N4,">10,000",">10,000",344,,5697
9,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=CC(Cl)=C5)=N4,5870,">10,000",1770,,5703
10,O[C@@H]1[C@H](O)[C@@]2(C(N(C)[H])=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC5C(C5)C6=CC=CC=C6)=NC(C#CC7=CC=CC=C7)=N4,">10,000",">10,000",">10,000",,5864
11,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(F)C(F)=C5)=N4,">10,000",">10,000",">10,000",,5676
12,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=CC=C5)=N4,">10,000",">10,000",">10,000",,5644
13,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=CC=C5Cl)=N4,">10,000",">10,000",">10,000",,5663
14,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",">10,000",684,,5980
15,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Br)S5)=N4,">10,000",">10,000",">10,000",,7036
16,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=CC(C#CC5=CC=C(Cl)S5)=N4,">10,000",">10,000",">10,000",,7140
17,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=C3)C4=C3C(NC)=NC=N4,">10,000",">10,000",">10,000",,7297
18,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCCC)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",">10,000",1310,,7154
19,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCCC(F)(F)F)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",">10,000",1300,,7226
20,O[C@@H]1[C@H](O)[C@@]2(C(NC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCCCO)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",">10,000",6160,,7241
21,O[C@@H]1[C@H](O)[C@@]2(C(NCCN)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",2790,">10,000",,7233
22,O[C@@H]1[C@H](O)[C@@]2(C(OC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",3130,">10,000",,7292
23,O[C@@H]1[C@H](O)[C@@]2(C(OC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Br)S5)=N4,">10,000",2090,8120,,7303
24,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",396,1290,,7232
25,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Br)S5)=N4,>10,975,1520,,7301
26,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=CC(C#CC5=CC=C(Cl)S5)=N4,>10,806,3810,,7332
27,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=C4,>10,">10,000",3390,,7315
28,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=C3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,786,42,869,,7299
29,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=C3)C4=C3C(NC)=NC(C#CC5=CC=C(Br)S5)=N4,437,39,765,,7300
30,O[C@@H]1[C@H](O)[C@@]2(C(OCCC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",437,1160,,7251
31,O[C@@H]1[C@H](O)[C@@]2(C(OC(C)C)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",">10,000",">10,000",,7252
32,O[C@@H]1[C@H](O)[C@@]2(C(OCCCC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",1210,">10,000",,7304
33,O[C@@H]1[C@H](O)[C@@]2(C(OCCC(C)C)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,">10,000",1090,">10,000",,7305
34,O[C@@H]1[C@H](O)[C@@]2(C(OCCC3CCCCC3)=O)[C@H](C2)[C@H]1N(C=N4)C5=C4C(NC)=NC(C#CC6=CC=C(Cl)S6)=N5,">10,000",">10,000",">10,000",,7316
35,O[C@@H]1[C@H](O)[C@@]2(C(OCC3=CC=CC=C3)=O)[C@H](C2)[C@H]1N(C=N4)C5=C4C(NC)=NC(C#CC6=CC=C(Cl)S6)=N5,639,629,4050,,7317
36,O[C@@H]1[C@H](O)[C@@]2(C(OCCC3=CC=CC=C3)=O)[C@H](C2)[C@H]1N(C=N4)C5=C4C(NC)=NC(C#CC6=CC=C(Cl)S6)=N5,3670,3670,">10,000",,7318
37,O[C@@H]1[C@H](O)[C@@]2(C(OCCCC3=CC=CC=C3)=O)[C@H](C2)[C@H]1N(C=N4)C5=C4C(NC)=NC(C#CC6=CC=C(Cl)S6)=N5,8920,8920,1090,,7319
38,O[C@@H]1[C@H](O)[C@@]2(C(O)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4,>10,">10,000",">10,000",,7250
39,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(I)=N4,7331,104,">10,000",,7331
40,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=C3)C4=C3C(NC)=NC(C#CC5=CC=CC=C5)=N4,7335,91.5,">10,000",,7335
41,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=C3)C4=C3C(NC5CC5)=NC(C#CC6=CC=CC=C6)=N4,7347,852,">10,000",,7347
42,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=C3)C4=C3C(NCC5CC5)=NC(C#CC6=CC=CC=C6)=N4,7348,1400,4470,,7348
43,O[C@@H]1[C@H](O)[C@@]2(C(OCC)=O)[C@H](C2)[C@H]1N(C=C3)C4=C3C(NCCC5=CC=CC=C5)=NC(C#CC6=CC=CC=C6)=N4,7343,207,480,,7343
44,O[C@@H]1[C@H](O)[C@@H](C(NC)=O)O[C@H]1N(C=N2)C3=C2C(NCCC)=NC(C#CC4=CC=C(Cl)S4)=N3,">10,000",2610,">10,000",,7298
45,O[C@@H]1[C@H](O)[C@@H](C(NC)=O)O[C@H]1N(C=N2)C3=C2C(NC)=NC(C#CC4=CC=C(Cl)S4)=N3,">10,000",">10,000",">10,000",,7294
46,O[C@@H]1[C@H](O)[C@@H](C(OC)=O)O[C@H]1N(C=N2)C3=C2C(NC)=NC(C#CC4=CC=C(Cl)S4)=N3,">10,000",">10,000",">10,000",,7296
47,O[C@@H]1[C@H](O)[C@H]2[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC5=CC(Cl)=CC=C5)=NC(C#CC6=CC=CC=C6)=N4,8000,5708,1640,,5708
48,O[C@@H]1[C@H](O)[C@H]2[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC5=CC(Cl)=CC=C5)=NC=N4,">10,000",">10,000",">10,000",,5202
49,O[C@@H]1[C@H](O)[C@H]2[C@H](C2)[C@H]1N(C=N3)C4=C3C(NC)=NC(C#CC5=CC=CC=C5)=N4,">10,000",">10,000",">10,000",,5781
50,O[C@@H]1[C@H](O)[C@H]2[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC)=NC(C#CC5=CC=CC=C5)=N4,">10,000",">10,000",">10,000",,5777
51,O[C@@H]1[C@H](O)[C@H]2[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCCC5=CC=CC=C5)=NC(C#CC6=CC=CC=C6)=N4,">10,000",">10,000",">10,000",,5776
52,O[C@@H]1[C@H](O)[C@H](C2)[C@H]2[C@H]1N(C=N3)C4=C3C(NCCC5=CC=CC=C5)=NC(C#CC6=C(Cl)C=CC=C6)=N4,">10,000",">10,000",877,,5775
53,O[C@@H]1[C@H](O)[C@H]2[C@H](C2)[C@H]1N(C=N3)C4=C3C(NCC(C5=CC=CC=C5)C6=CC=CC=C6)=NC(C#CC7=CC=CC=C7)=N4,">10,000",">10,000",3570,,5757
73,CNC1=NC(I)=NC2=C1C=CN2[C@H]3[C@H](OC(C)(C)O4)[C@H]4[C@@]5(C(OCC)=O)[C@@H]3C5,">10,000",276,">10,000",,7420
77,O=C(OCC)[C@@]12[C@H](C2)[C@@H](N(C=C3)C4=C3C(NC)=NC(C#CC5=CC=C(Cl)S5)=N4)[C@H]6[C@@H]1OC(C)(C)O6,1990,52,1530,,7414
82,O=C(OCC)[C@@]12[C@H](C2)[C@@H](N(C=C3)C4=C3C(NCCC5=CC=CC=C5)=NC(C#CC6=CC=CC=C6)=N4)[C@H]7[C@@H]1OC(C)(C)O7,881,217,">10,000",,7419
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