New,SMILES,AdoMet Ki (nM),PEA Kis (nM),PEA Kii (nM),Alpha-2 Ki (nM)
17,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNCC4CC(C=CC=C5)=C5CN4)[C@@H](O)[C@H]3O,38 ± 2,115 ± 18,220 ± 52,"15,000 ± 2,000"
18,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNCC4CC(C=CC(Cl)=C5)=C5CN4)[C@@H](O)[C@H]3O,3.2 ± 0.5,5.9 ± 0.7,8.8 ± 2.5,"15,000 ± 1,000"
19,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNCC4CC(C=CC([N+]([O-])=O)=C5)=C5CN4)[C@@H](O)[C@H]3O,3.8 ± 0.2,7.8 ± 1.8,9.4 ± 4.0,"64,000 ± 6,000"
20,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H](O)[C@H](O)[C@H]3CSCCCNCC4NCC5=CC=CC=C5C4,2.1 ± 0.02,10 ± 3,6.0 ± 3.0,"11,000 ± 1,000"
21,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H](O)[C@H](O)[C@H]3CSCCCNCC4NCC5=CC(Cl)=CC=C5C4,3.3 ± 0.3,15 ± 4,12 ± 6,"13,000 ± 1,000"
22,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H](O)[C@H](O)[C@H]3CSCCCNCC4NCC5=CC([N+]([O-])=O)=CC=C5C4,3.5 ± 0.5,6.0 ± 0.9,13 ± 4,"33,000 ± 3,000"
23,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H](O)[C@H](O)[C@H]3CSCCCCNCC4NCC5=CC=CC=C5C4,3.9 ± 0.3,15 ± 4,42 ± 18,"7,100 ± 500"
24,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H](O)[C@H](O)[C@H]3CSCCCCCNCC4NCC5=CC=CC=C5C4,57 ± 6,100 ± 12,120 ± 33,"4,700 ± 400"
25,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H](O)[C@H](O)[C@H]3CSCCCCCCNCC4NCC5=CC=CC=C5C4,18 ± 1,66 ± 10,145 ± 67,"5,000 ± 500"
26,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNC(C4CC(C=CC=C5)=C5CN4)=O)[C@@H](O)[C@H]3O,810 ± 50,"1,300 ± 20","3,500 ± 1560",0.09
27,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNC(C4CC(C=CC(Cl)=C5)=C5CN4)=O)[C@@H](O)[C@H]3O,71 ± 4,94 ± 11,520 ± 290,0.05
28,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNC(C4CC(C=CC([N+]([O-])=O)=C5)=C5CN4)=O)[C@@H](O)[C@H]3O,86 ± 3,160 ± 20,270 ± 39,0.08
29,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@@H]([C@H](O)[C@H]3CSCCCNC(C4NCC5=CC=CC=C5C4)=O)O,46 ± 2,81 ± 7,180 ± 40,"130,000 ± 10,000"
30,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@@H]([C@H](O)[C@H]3CSCCCNC(C4NCC5=CC([N+]([O-])=O)=CC=C5C4)=O)O,70 ± 4,220 ± 30,174 ± 16,0.07
31,NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSCCNCC4CNCC5=CC=CC=C54)O3,"5,100 ± 200","12,600 ± 2,100","17,800 ± 3,600","52,000 ± 5,000"
32,NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSCCCNCC4CNCC5=CC=CC=C54)O3,"4,300 ± 200","8,400 ± 890","21,000 ± 5,250","15,000 ± 1,000"
37,ClC1=CC=C(CC2C(OCC)=O)C(CN2C(OCC)=O)=C1,,,,
43,ClC1=CC=C(CC(N(C(OC(C)(C)C)=O)C2)C(N(C)OC)=O)C2=C1,,,,
44,O=C(N(C)OC)C1CC2=CC=C([N+]([O-])=O)C=C2CN1C(OC(C)(C)C)=O,,,,
47,O=C([H])C1CC2=CC=C([N+]([O-])=O)C=C2CN1C(OC(C)(C)C)=O,,,,
48,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNCC4CC(C=CC=C5)=C5CN4)[C@@H]6[C@H]3OC(C)(C)O6,,,,
49,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNCC4CC(C=CC(Cl)=C5)=C5CN4)[C@@H]6[C@H]3OC(C)(C)O6,,,,
50,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNCC4CC(C=CC([N+]([O-])=O)=C5)=C5CN4)[C@@H]6[C@H]3OC(C)(C)O6,,,,
58,NC1=NC=NC2=C1N=CN2[C@H]3[C@H]4[C@H](OC(C)(C)O4)[C@@H](CSCCCCN5C(C6=CC=CC=C6C5=O)=O)O3,,,,
59,NC1=NC=NC2=C1N=CN2[C@H]3[C@H]4[C@H](OC(C)(C)O4)[C@@H](CSCCCCCN5C(C6=CC=CC=C6C5=O)=O)O3,,,,
60,NC1=NC=NC2=C1N=CN2[C@H]3[C@H]4[C@H](OC(C)(C)O4)[C@@H](CSCCCCCCN5C(C6=CC=CC=C6C5=O)=O)O3,,,,
63,NC1=NC=NC2=C1N=CN2[C@H]3[C@H]4[C@H](OC(C)(C)O4)[C@@H](CSCCCCCN)O3,,,,
64,NC1=NC=NC2=C1N=CN2[C@H]3[C@H]4[C@H](OC(C)(C)O4)[C@@H](CSCCCCCCN)O3,,,,
65,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H]4[C@H](OC(C)(C)O4)[C@H]3CSCCCNCC5N(C(OC(C)(C)C)=O)CC6=CC=CC=C6C5,,,,
66,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H]4[C@H](OC(C)(C)O4)[C@H]3CSCCCNCC5N(C(OC(C)(C)C)=O)CC6=CC(Cl)=CC=C6C5,,,,
67,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H]4[C@H](OC(C)(C)O4)[C@H]3CSCCCNCC5N(C(OC(C)(C)C)=O)CC6=CC([N+]([O-])=O)=CC=C6C5,,,,
68,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H]4[C@H](OC(C)(C)O4)[C@H]3CSCCCCNCC5N(C(OC(C)(C)C)=O)CC6=CC=CC=C6C5,,,,
69,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H]4[C@H](OC(C)(C)O4)[C@H]3CSCCCCCNCC5N(C(OC(C)(C)C)=O)CC6=CC=CC=C6C5,,,,
70,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@H]4[C@H](OC(C)(C)O4)[C@H]3CSCCCCCCNCC5N(C(OC(C)(C)C)=O)CC6=CC=CC=C6C5,,,,
71,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNC(C4CC(C=CC=C5)=C5CN4C(OC(C)(C)C)=O)=O)[C@@H]6[C@H]3OC(C)(C)O6,,,,
72,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNC(C4CC(C=CC(Cl)=C5)=C5CN4C(OC(C)(C)C)=O)=O)[C@@H]6[C@H]3OC(C)(C)O6,,,,
73,NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CSCCNC(C4CC(C=CC([N+]([O-])=O)=C5)=C5CN4C(OC(C)(C)C)=O)=O)[C@@H]6[C@H]3OC(C)(C)O6,,,,
74,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@@H]4OC(C)(C)O[C@@H]4[C@H]3CSCCCNC(C5N(C(OC(C)(C)C)=O)CC6=CC=CC=C6C5)=O,,,,
75,NC1=NC=NC2=C1N=CN2[C@H](O3)[C@@H]4OC(C)(C)O[C@@H]4[C@H]3CSCCCNC(C5N(C(OC(C)(C)C)=O)CC6=CC([N+]([O-])=O)=CC=C6C5)=O,,,,
80,NC1=NC=NC2=C1N=CN2[C@H]3[C@H]4[C@H](OC(C)(C)O4)[C@@H](CSCCNCC5CN(C(OC(C)(C)C)=O)CC6=CC=CC=C65)O3,,,,
81,NC1=NC=NC2=C1N=CN2[C@H]3[C@H]4[C@H](OC(C)(C)O4)[C@@H](CSCCCNCC5CN(C(OC(C)(C)C)=O)CC6=CC=CC=C65)O3,,,,