SMILES for Beta-secretase 1 [1-454]

36 SMILES Strings for Beta-secretase 1 [1-454]

Compound Name

SMILES String

BDBM210883

CO[C@@H]1[C@@H](C)CC2(Cc3ccc(Br)cc3[C@@]22N=C(C)C(N)=N2)C[C@H]1C |r,c:22,t:18|

BDBM210884

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)[N+]#[C-])C[C@H]1C |r,c:21,t:17|

BDBM210885

C[C@H]1C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)[N+]#[C-])C[C@@H](C)[C@@H]1O |r,c:18,t:14|

BDBM210886

CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3C22N=C(C)C(N)=N2)C[C@@H]1C |r,c:21,t:17|

BDBM210887

CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)[N+]#[C-])C[C@@H]1C |r,c:20,t:16|

BDBM210888

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(F)c2)C[C@H]1C |r,c:21,t:17|

BDBM210889

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)C[C@H]1C |r,c:21,t:17|

BDBM259488

CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncccn3)C2=O)C#N)CC[C@H]1OC |r,t:15|

BDBM150695

CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3CCOCC3)C2=O)C#N)CC[C@H]1OC |r,t:15|

BDBM150696

CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C#N)CC[C@H]1OC |r,t:15|

BDBM150697

CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(F)CCOCC3)C2=O)C#N)CC[C@H]1OC |r,t:15|

BDBM259489

CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3CCCO3)C2=O)C#N)CC[C@H]1OC |r,t:15|

BDBM150699

CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncccn3)C2=O)C#N)C[C@@H]1C |r,t:16|

BDBM150700

COCCN1C(N)=N[C@@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1)C#N |r,c:6|

BDBM150701

CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@@H]1C |r,t:16|

BDBM150702

CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ccncn3)C2=O)C#N)C[C@@H]1C |r,t:16|

BDBM150703

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncc(F)cn3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150704

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150705

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C3COC3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150706

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3COC3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150707

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3CCCO3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150708

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3CCCO3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150709

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3CCOCC3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150710

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150711

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3CCO3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150712

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CCC3COC3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150714

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3COCCO3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150715

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3COCCO3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150716

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(F)CCOCC3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150717

CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ccncn3)C2=O)C#N)C[C@H]1C |r,t:17|

BDBM150719

CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C#N)C[C@H](C)[C@H]1OC |r,t:15|

BDBM150720

CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3COCCO3)C2=O)C#N)C[C@@H]1C |r,t:16|

BDBM259485

CO[C@H]1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCCO3)C2=O)C#N)CC1 |r,wD:2.1,t:16,(6.55,-1.05,;5.78,-2.39,;4.24,-2.39,;3.47,-1.05,;1.93,-1.05,;1.16,-2.39,;.25,-3.63,;-1.21,-3.16,;-2.55,-3.93,;-3.88,-3.16,;-3.88,-1.62,;-2.55,-.85,;-1.21,-1.62,;.25,-1.14,;-1.21,-.67,;-1.21,.87,;-2.55,1.64,;.25,1.35,;1.02,2.68,;2.56,2.68,;3.47,1.44,;4.93,1.91,;4.93,3.45,;3.47,3.93,;1.16,.1,;2.7,.1,;-5.21,-.85,;-6.55,-.08,;1.93,-3.72,;3.47,-3.72,)|

BDBM259486

COCCN1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)C#N |r,wD:18.19,21.27,c:6,(5.91,4.48,;4.37,4.48,;3.6,3.15,;2.06,3.15,;1.29,1.82,;-.25,1.82,;-1.02,3.15,;-.73,.35,;.52,-.55,;1.76,.35,;3.3,.35,;-.95,-1.03,;-2.28,-.26,;-3.62,-1.03,;-3.62,-2.57,;-2.28,-3.34,;-.95,-2.57,;.52,-3.05,;1.42,-1.8,;2.51,-.71,;4,-1.11,;4.4,-2.6,;3.31,-3.69,;1.82,-3.29,;5.88,-3,;6.28,-4.48,;-4.95,-.26,;-6.28,.51,)|

BDBM195494

COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)C#N)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-10.09,-6.03,;-1.29,-5.71,;.05,-6.47,)|

BDBM259487

CO[C@H]1CC[C@@]2(Cc3ccc(CCC4CC4)cc3[C@]22N=C(N)N(C[C@@H]3CCO3)C2=O)CC1 |r,wU:24.26,wD:5.5,18.21,2.1,t:22,(7.05,-5.07,;7.05,-3.53,;5.71,-2.76,;5.71,-1.22,;4.38,-.45,;3.05,-1.22,;2.14,-2.46,;.68,-1.99,;-.66,-2.76,;-1.99,-1.99,;-1.99,-.45,;-3.32,.32,;-4.66,-.45,;-5.99,.32,;-7.33,1.09,;-7.33,-.45,;-.66,.32,;.68,-.45,;2.14,.03,;.9,.93,;1.37,2.4,;.6,3.73,;2.91,2.4,;3.68,3.73,;5.22,3.73,;6.56,2.96,;7.33,4.3,;5.99,5.07,;3.39,.93,;4.87,.54,;3.05,-2.76,;4.38,-3.53,)|