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14 SMILES Strings for Beta-secretase 1 (aa 1-460)

Compound NameSMILES String
BDBM50005019 CO[C@H]1CC[C@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:2.1,wD:5.5,c:20,t:16,(17.12,-21.2,;16.36,-19.87,;14.82,-19.86,;14.05,-21.18,;12.52,-21.18,;11.76,-19.85,;10.86,-21.11,;9.38,-20.64,;8.04,-21.41,;6.71,-20.64,;6.71,-19.09,;8.04,-18.32,;9.37,-19.09,;10.85,-18.6,;12.33,-18.2,;12.41,-16.66,;13.69,-15.81,;10.96,-16.11,;10.56,-14.63,;10,-17.32,;5.38,-18.32,;4.05,-19.09,;2.72,-18.33,;2.71,-16.78,;4.05,-16.01,;5.38,-16.78,;4.05,-14.47,;4.04,-12.93,;4.02,-11.39,;12.52,-18.52,;14.06,-18.53,)|
BDBM50005022 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncnc2)CC1 |r,wD:5.5,2.1,c:20,t:16,(18.99,-9.87,;18.23,-8.53,;16.69,-8.52,;15.92,-7.19,;14.39,-7.18,;13.63,-8.51,;12.73,-9.78,;11.24,-9.3,;9.91,-10.07,;8.57,-9.3,;8.58,-7.75,;9.9,-6.98,;11.24,-7.75,;12.72,-7.26,;14.2,-6.86,;14.27,-5.32,;15.56,-4.47,;12.83,-4.77,;12.42,-3.29,;11.87,-5.98,;7.25,-6.98,;7.25,-5.44,;5.92,-4.67,;4.58,-5.44,;4.59,-6.99,;5.92,-7.75,;14.39,-9.84,;15.91,-9.84,)|
BDBM50005020 CC1(C)Cc2ccc(cc2C11C=C(F)C(N)=N1)-c1cncnc1 |c:17,t:13|
BDBM50005021 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(38.35,-13.03,;37.58,-11.69,;36.04,-11.69,;35.28,-10.36,;33.75,-10.35,;32.98,-11.67,;32.08,-12.94,;30.6,-12.47,;29.26,-13.23,;27.93,-12.46,;27.93,-10.92,;29.26,-10.15,;30.6,-10.91,;32.07,-10.43,;33.56,-10.02,;33.63,-8.48,;34.92,-7.64,;32.19,-7.94,;31.78,-6.46,;31.23,-9.14,;26.6,-10.15,;25.28,-10.92,;23.94,-10.16,;23.94,-8.61,;25.27,-7.84,;26.61,-8.61,;25.27,-6.3,;25.26,-4.75,;25.25,-3.21,;33.74,-13,;35.27,-13.01,)|
BDBM224808 CC(C)(O)c1nc(ncc1F)N1C[C@H]2CSC(N)=[N]([C@H]2C1)c1cnccn1 |r,c:18|
BDBM224809 CC(C)(O)c1nc(ncc1F)N1C[C@H]2CSC(N)=N[C@]2(C1)c1ccc(F)cn1 |r,c:18|
BDBM224810 CC(C)(O)c1nc(ncc1F)N1C[C@H]2CSC(N)=N[C@]2(C1)c1cccnc1 |r,c:18|
BDBM307699 CO[C@H]1CC[C@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncnc2)CC1 |r,wU:2.1,wD:5.5,c:20,t:16,(7.21,-3.1,;6.44,-1.77,;4.9,-1.77,;4.13,-3.1,;2.59,-3.1,;1.82,-1.77,;.92,-3.01,;-.55,-2.54,;-1.88,-3.31,;-3.21,-2.54,;-3.21,-1,;-1.88,-.23,;-.55,-1,;.92,-.52,;2.38,-.04,;2.38,1.5,;3.72,2.27,;.92,1.97,;.15,3.31,;.01,.73,;-4.55,-.23,;-4.55,1.31,;-5.88,2.08,;-7.21,1.31,;-7.21,-.23,;-5.88,-1,;2.59,-.43,;4.13,-.43,)|
BDBM307702 CO[C@H]1CC[C@]2(CC1)Oc1ccc(cc1C21C=C(F)C(N)=N1)-c1cc(F)cc(c1)C#N |r,wD:5.8,2.1,c:23,t:19,(7.88,-4.03,;7.11,-2.69,;5.57,-2.69,;4.8,-1.36,;3.26,-1.36,;2.49,-2.69,;3.26,-4.03,;4.8,-4.03,;1.59,-3.94,;.12,-3.47,;-1.21,-4.23,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.15,;.12,-1.93,;1.59,-1.45,;3.05,-.97,;3.05,.57,;4.38,1.34,;1.59,1.04,;.82,2.38,;.68,-.2,;-3.88,-1.15,;-5.21,-1.93,;-6.55,-1.15,;-7.88,-1.93,;-6.55,.38,;-5.21,1.15,;-3.88,.38,;-5.21,2.69,;-5.21,4.23,)|
BDBM307705 CC1(C)COc2ccc(cc2C11C=C(F)C(N)=N1)-c1cc(F)cc(F)c1 |c:18,t:14|
BDBM307707 COC1CC[C@]2(Cc3ccc(OCCCF)cc3C22C=C(F)C(N)=N2)CC1 |r,wD:5.5,c:25,t:21,(7.88,-2.47,;7.11,-1.14,;5.57,-1.14,;4.8,-2.47,;3.26,-2.47,;2.49,-1.14,;1.59,-2.39,;.12,-1.91,;-1.21,-2.68,;-2.55,-1.91,;-2.55,-.37,;-3.88,.4,;-5.21,-.37,;-6.55,.4,;-7.88,-.37,;-9.21,.4,;-1.21,.4,;.12,-.37,;1.59,.1,;2.83,1.01,;2.36,2.47,;3.13,3.81,;.82,2.47,;.05,3.81,;.34,1.01,;3.26,.19,;4.8,.19,)|
BDBM307704 CC1(C)COc2ccc(cc2C11C=C(F)C(N)=N1)-c1cncc(F)c1 |c:18,t:14|
BDBM307708 COC1CC[C@]2(Cc3ccc(OCCCF)cc3C22C=C(F)C(N)=N2)CC1 |r,wU:5.5,c:25,t:21,(7.88,-2.47,;7.11,-1.14,;5.57,-1.14,;4.8,.19,;3.26,.19,;2.49,-1.14,;1.59,-2.39,;.12,-1.91,;-1.21,-2.68,;-2.55,-1.91,;-2.55,-.37,;-3.88,.4,;-5.21,-.37,;-6.55,.4,;-7.88,-.37,;-9.21,.4,;-1.21,.4,;.12,-.37,;1.59,.1,;2.83,1.01,;2.36,2.47,;3.13,3.81,;.82,2.47,;.05,3.81,;.34,1.01,;3.26,-2.47,;4.8,-2.47,)|
BDBM307703 CC1(C)COc2ccc(cc2C11C=C(F)C(N)=N1)-c1cncnc1 |c:18,t:14|