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1587 SMILES Strings for Neuronal acetylcholine receptor

Compound NameSMILES String
BDBM153679 Brc1cccc2cc(NC(=O)CC3CN4CCC3CC4)sc12 |(3.29,-3.41,;4.06,-2.08,;5.6,-2.08,;6.37,-.75,;5.6,.59,;4.06,.59,;3.03,1.73,;1.63,1.1,;.29,1.87,;-1.04,1.1,;-1.04,-.44,;-2.37,1.87,;-3.71,1.1,;-3.71,-.44,;-5.04,-1.21,;-6.37,-.44,;-6.37,1.1,;-5.04,1.87,;-4.27,.54,;-5.81,.13,;1.79,-.43,;3.29,-.75,)|
BDBM153680 Brc1ccc2cc(NC(=O)CC3CN4CCC3CC4)sc2c1 |(6.37,-2.64,;5.6,-1.31,;6.37,.02,;5.6,1.36,;4.06,1.36,;3.03,2.5,;1.63,1.87,;.29,2.64,;-1.04,1.87,;-1.04,.33,;-2.37,2.64,;-3.71,1.87,;-3.71,.33,;-5.04,-.44,;-6.37,.33,;-6.37,1.87,;-5.04,2.64,;-5.88,1.38,;-4.36,.57,;1.79,.34,;3.29,.02,;4.06,-1.31,)|
BDBM153681 O=C(CC1CN2CCC1CC2)Nc1ccc2cccnc2c1 |(-1.33,-.77,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-5.33,-1.54,;-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-6.1,.21,;-4.56,-.21,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;4,-.77,;5.33,-1.54,;6.67,-.77,;6.67,.77,;5.33,1.54,;4,.77,;2.67,1.54,)|
BDBM153682 O=C(CC1CN2CCC1CC2)Nc1ccc2ccccc2c1 |(-1.33,-.77,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-5.33,-1.54,;-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-6.1,.21,;-4.56,-.21,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;4,-.77,;5.33,-1.54,;6.67,-.77,;6.67,.77,;5.33,1.54,;4,.77,;2.67,1.54,)|
BDBM153683 [O-][N+](=O)c1cccc2ccc(NC(=O)CC3CN4CCC3CC4)cc12 |(6.67,2.69,;5.33,1.92,;4,2.69,;5.33,.38,;6.67,-.39,;6.67,-1.93,;5.33,-2.7,;4,-1.93,;2.67,-2.7,;1.33,-1.93,;1.33,-.39,;,.38,;-1.33,-.39,;-1.33,-1.93,;-2.67,.38,;-4,-.39,;-4,-1.93,;-5.33,-2.7,;-6.67,-1.93,;-6.67,-.39,;-5.33,.38,;-6.1,-.95,;-4.56,-1.36,;2.67,.39,;4,-.39,)|
BDBM10759 CC(=O)OCC[N+](C)(C)C
BDBM82546 CNC(=O)OCC[N+](C)(C)C
BDBM82070 CN1CCC[C@H]1c1cccnc1 |r|
BDBM86194 NC(CS(O)=O)C(O)=O
BDBM86543 COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1 |w:6.5,c:11|
BDBM86195 CSCCC(N)C(O)=O
BDBM86196 N[C@H](CCS(O)(=O)=O)C(O)=O |r|
BDBM86197 N[C@H](CCS(O)=O)C(O)=O |r|
BDBM86198 N[C@H]1CCSC1=O |r|
BDBM86199 NC(CSSCC(N)C(O)=O)C(O)=O
BDBM86544 CN1CCCC1c1cncc(c1)C#C
BDBM86201 N[C@@H](CCS(O)=O)C(O)=O |r|
BDBM86202 NC(CCS)C(O)=O
BDBM86203 NC(CS)C(O)=O
BDBM86205 N[C@@H]1CCSC1=O |r|
BDBM86241 COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1 |t:4,11|
BDBM86309 CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14 |TLB:1:2:28:44.42,1:2:23.24.25:47,4:47:48:36.29.35,23:4:28:44.42,25:28:2.3.4:44.42,38:36:47.44:48,37:36:47.44:48,45:44:2.3.4:28,43:42:2.3.4:28,THB:2:48:47.44:36.29.35,42:48:23.24.25:47,36:42:2.3.4:28,30:29:47.44:48,29:28:2.3.4:44.42,33:32:36.38.39:30.29,45:44:48:36.29.35,26:25:47:2.3.48,5:4:28:44.42,(5.58,4.18,;4.03,3.67,;2.52,2.79,;2.59,.56,;1.98,-.55,;1.93,-2.19,;2.56,-3.67,;4.07,-4.23,;5.58,-3.65,;4.27,-5.76,;3.07,-6.74,;3.32,-8.26,;4.76,-8.8,;5.95,-7.83,;5.71,-6.31,;6.9,-5.33,;8.39,-5.72,;9.3,-7.02,;9.22,-4.43,;8.24,-3.24,;8.64,-1.75,;6.81,-3.79,;5.89,-2.31,;3.31,.22,;3.31,1.76,;1.98,2.53,;2.34,4.26,;2.78,5.82,;.65,1.76,;-.46,2.76,;-.27,4.29,;-1.66,4.95,;-2.72,3.83,;-4.4,3.79,;-6.02,3.54,;-1.98,2.48,;-2.7,1.12,;-3.96,.07,;-4.18,1.83,;-4.04,4.66,;-5.38,5.7,;-5.73,7.25,;-2.08,-.3,;-2.98,-1.63,;-.59,-.69,;-1.08,-2.25,;-1.69,-3.73,;.65,.22,;.65,2.85,)|
BDBM86311 O=c1cccc2C3CNCC(C3)Cn12 |THB:4:5:11:9.8.7|
BDBM85330 Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
BDBM85473 NC(CS(O)(=O)=O)C(O)=O
BDBM85224 COC(=O)Nc1ccc(Cl)c(Cl)c1
BDBM86838 Clc1ccc2c(c[nH]c2n1)C1CCCNC1
BDBM86840 Brc1ccc2cc(CC3CCCN3)[nH]c2n1
BDBM86917 CNC1(CCCOc2cccnc2)CC1
BDBM86918 CNC1(COc2ccc(Cl)nc2)CC1
BDBM86919 CNC1(COc2cccnc2)CC1
BDBM86920 CNC1(CCOc2cccnc2)CC1
BDBM86921 Cc1ccc(OCC2(N)CC2)cn1
BDBM86922 CNC1(COc2ccc(C)nc2)CC1
BDBM86805 Fc1ncc(cc1-c1cccc(Cl)c1)C1CC2CCC1N2 |TLB:4:14:17.18:20|
BDBM86806 Fc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |TLB:4:13:16.17:19|
BDBM86807 Nc1cccc(c1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:17.18:20|
BDBM86808 Nc1cccc(c1)-c1cncc(c1)C1CC2CCC1N2 |TLB:11:13:16.17:19|
BDBM86809 Fc1ccc(cc1)-c1cncc(c1)C1CC2CCC1N2 |TLB:11:13:16.17:19|
BDBM86810 [O-][N+](=O)c1cccc(c1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:11:16:19.20:22|
BDBM86811 Clc1ccc(cc1)-c1cncc(c1)C1CC2CCC1N2 |TLB:11:13:16.17:19|
BDBM86812 [O-][N+](=O)c1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:11:16:19.20:22|
BDBM86813 Nc1ccc(cc1)-c1cncc(c1)C1CC2CCC1N2 |TLB:11:13:16.17:19|
BDBM86814 [O-][N+](=O)c1ccc(cc1)-c1cncc(c1)C1CC2CCC1N2 |TLB:13:15:18.19:21|
BDBM86815 Fc1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:17.18:20|
BDBM86816 Fc1ncc(cc1-c1ccc(Cl)cc1)C1CC2CCC1N2 |TLB:4:14:17.18:20|
BDBM86817 Nc1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:17.18:20|
BDBM86818 COc1cccc(c1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:10:15:18.19:21|
BDBM86819 Fc1cccc(c1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:17.18:20|
BDBM86820 Clc1cccc(c1)-c1cncc(c1)C1CC2CCC1N2 |TLB:11:13:16.17:19|
BDBM86899 CNC1(COc2cnc(Cl)c(Br)c2)CC1
BDBM86821 Fc1cccc(c1)-c1cncc(c1)C1CC2CCC1N2 |TLB:11:13:16.17:19|
BDBM86822 [O-][N+](=O)c1cccc(c1)-c1cncc(c1)C1CC2CCC1N2 |TLB:13:15:18.19:21|
BDBM86823 COc1cccc(c1)-c1cncc(c1)C1CC2CCC1N2 |THB:12:14:17.18:20|
BDBM86900 CN(C)C1(COc2ccc(Cl)nc2)CC1
BDBM86901 CN(C)C1(COc2ccc(Br)nc2)CC1
BDBM86902 CNC1(COc2cncc(Br)c2)CC1
BDBM86903 CNC1(CC1)C=CCOc1cccnc1 |w:5.5|
BDBM86824 C1CC2NC1CC2c1cncc(c1)-c1ccccc1 |TLB:7:6:0.1:3|
BDBM86825 C(C1CCCN1)c1cc2cccnc2[nH]1
BDBM86826 CNC(C)CC=Cc1cncc(OC)c1 |w:5.4|
BDBM86905 CNC1(COc2cncc(C=C)c2)CC1
BDBM86906 CNC1(CC1)C=Cc1cccnc1 |w:5.5|
BDBM86907 CNC1(COc2cncc(c2)C#C)CC1
BDBM86908 NC1(COc2ccc(Cl)nc2)CC1
BDBM86827 CN1CCCC1Cc1cc2cccnc2[nH]1
BDBM86828 Fc1ccc2cc(CC3CCCN3)[nH]c2n1
BDBM86829 C1CNCC(C1)c1cc2cccnc2[nH]1
BDBM86909 CN(C)C1(COc2ccc(C)nc2)CC1
BDBM86910 CCNC1(COc2cccnc2)CC1
BDBM86911 NC1(COc2cccnc2)CC1
BDBM86912 CNC1(CCc2cccnc2)CC1
BDBM86830 C1CNCC(C1)c1c[nH]c2ncccc12
BDBM86831 C1CC(CN1)c1cc2cccnc2[nH]1
BDBM86833 CNCCC=Cc1cccnc1 |w:4.3|
BDBM86836 Clc1ccc2cc(CC3CCCN3)[nH]c2n1
BDBM86913 C(Oc1cccnc1)C1(CC1)N1CCCC1
BDBM86914 CN(C)C1(COc2cncc(Br)c2)CC1
BDBM86915 CNC1(COc2ccc(Br)nc2)CC1
BDBM86916 CN(C)C1(COc2cccnc2)CC1
BDBM91595 O=C(N[C@H]1CN2CCC1CC2)c1ccc2OCCOc2c1 |wU:3.2,THB:2:3:6.7:9.10,(5.33,-4.62,;5.33,-3.08,;6.67,-2.31,;8,-3.08,;9.22,-2.29,;9.13,-3.83,;10.33,-5.04,;9.09,-5.75,;7.93,-4.59,;6.35,-5.14,;7.23,-4.3,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,;4,-.77,)|
BDBM92377 CCOc1cncc(c1)N1CCCNCC1
BDBM50006612 Ic1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2 |(44.32,-23.01,;44.94,-21.6,;44.03,-20.36,;44.67,-18.95,;46.2,-18.79,;47.11,-20.02,;46.47,-21.43,;48.56,-19.55,;49.9,-20.32,;51.24,-19.55,;51.24,-18.01,;49.9,-17.23,;48.57,-18.01,;47.11,-17.53,;47.42,-16.02,;45.96,-16.51,;52.58,-17.23,;53.78,-18.19,;55.28,-17.85,;55.94,-16.47,;55.28,-15.07,;53.78,-14.73,;52.58,-15.68,;53.87,-15.71,;54.51,-17.29,)|
BDBM50006614 Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2 |(29.18,-11.93,;29.8,-10.52,;28.89,-9.28,;29.53,-7.87,;31.06,-7.71,;31.96,-8.94,;31.33,-10.35,;33.42,-8.47,;34.76,-9.24,;36.09,-8.47,;36.1,-6.93,;34.75,-6.15,;33.43,-6.93,;31.96,-6.45,;32.28,-4.94,;30.81,-5.42,;37.43,-6.15,;38.63,-7.11,;40.13,-6.77,;40.8,-5.39,;40.13,-3.99,;38.63,-3.65,;37.43,-4.6,;38.72,-4.63,;39.36,-6.21,)|
BDBM50006616 Fc1ccc(N2CCN3CCC2CC3)c2-c3ccccc3S(=O)(=O)c12 |(8.37,-3.33,;8.37,-4.88,;9.72,-5.65,;9.71,-7.19,;8.37,-7.96,;8.37,-9.51,;7.02,-10.23,;6.74,-11.75,;7.75,-12.9,;9.3,-12.84,;10.2,-11.6,;9.8,-10.12,;9.26,-11.29,;7.57,-11.26,;7.04,-7.19,;5.58,-7.67,;4.95,-9.07,;3.42,-9.24,;2.51,-8,;3.14,-6.59,;4.68,-6.43,;5.58,-5.18,;5.9,-3.67,;4.43,-4.15,;7.05,-5.65,)|
BDBM50006619 [O-][N+](=O)c1cccc2-c3ccc(cc3S(=O)(=O)c12)N1CCN2CCC1CC2 |(.96,-17,;.33,-18.41,;-1.2,-18.56,;1.24,-19.66,;.6,-21.08,;1.51,-22.31,;3.04,-22.15,;3.67,-20.74,;5.13,-20.26,;6.47,-21.04,;7.8,-20.27,;7.81,-18.72,;6.47,-17.95,;5.14,-18.72,;3.67,-18.25,;3.99,-16.74,;2.53,-17.22,;2.77,-19.5,;9.14,-17.95,;10.34,-18.91,;11.84,-18.57,;12.51,-17.19,;11.84,-15.79,;10.35,-15.45,;9.15,-16.4,;10.43,-16.43,;11.07,-18,)|
BDBM50006625 [11CH3]Nc1cccc(c1)C(=O)O[C@H]1CN2CCC1CC2 |r,wU:11.11,THB:10:11:14.15:18.17,(30.79,-41.28,;32.13,-42.04,;32.14,-43.58,;33.48,-44.35,;33.49,-45.89,;32.16,-46.66,;30.83,-45.89,;30.81,-44.36,;29.5,-46.67,;29.5,-48.21,;28.16,-45.9,;26.74,-46.5,;26.39,-47.85,;24.94,-47.03,;23.5,-47.51,;23.93,-46.15,;25.35,-45.7,;25.46,-44.06,;24.89,-45.11,)|
BDBM50001942 [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@]1(O)[C@@H](OC)[C@@]2([H])[C@@]33[C@H](CC[C@@]2(COC(=O)c2cc([125I])ccc2N2C(=O)C[C@H](C)C2=O)CN(CC)[C@@]13[H])OC |r,TLB:27:21:10.3.5:51,19:18:10.3.5:51,18:21:25.26.24:47.51.48,3:23:18.16:27.47.48,THB:24:23:18.16:27.47.48,8:7:3.2:10.13.12|
BDBM50006622 [11CH3]n1cccc1-c1nnc(o1)N1CCN2CCC1CC2 |(3.24,-32.62,;2.93,-31.12,;1.52,-30.49,;1.68,-28.96,;3.19,-28.64,;3.97,-29.97,;5.5,-30.13,;6.27,-31.47,;7.78,-31.15,;7.94,-29.61,;6.53,-28.99,;9.27,-28.84,;10.47,-29.8,;11.97,-29.46,;12.63,-28.08,;11.97,-26.68,;10.47,-26.34,;9.28,-27.29,;10.56,-27.32,;11.2,-28.89,)|
BDBM50006621 Ic1cccc2-c3ccc(cc3S(=O)(=O)c12)N1CCN2CCC1CC2 |(29.41,-16.94,;30.31,-18.18,;29.68,-19.6,;30.58,-20.84,;32.11,-20.67,;32.75,-19.26,;34.21,-18.78,;35.54,-19.56,;36.88,-18.79,;36.88,-17.24,;35.54,-16.47,;34.21,-17.24,;32.75,-16.77,;33.07,-15.26,;31.6,-15.74,;31.84,-18.02,;38.22,-16.47,;39.42,-17.43,;40.92,-17.09,;41.58,-15.71,;40.92,-14.31,;39.42,-13.97,;38.22,-14.92,;39.51,-14.95,;40.15,-16.52,)|
BDBM50006613 Fc1cccc2-c3ccc(cc3S(=O)(=O)c12)N1CCN2CCC1CC2 |(1.16,-6.38,;2.07,-7.63,;1.43,-9.05,;2.34,-10.28,;3.87,-10.12,;4.51,-8.71,;5.96,-8.23,;7.3,-9.01,;8.63,-8.24,;8.64,-6.69,;7.3,-5.92,;5.97,-6.69,;4.51,-6.22,;4.82,-4.71,;3.36,-5.19,;3.6,-7.47,;9.98,-5.92,;11.17,-6.88,;12.67,-6.54,;13.34,-5.16,;12.67,-3.76,;11.18,-3.42,;9.98,-4.37,;11.27,-4.4,;11.9,-5.97,)|
BDBM50006615 Fc1c2c(ccc1N1CCN3CCC1CC3)-c1ccccc1S2(=O)=O |(48.93,-4.76,;48.93,-6.3,;47.61,-7.07,;47.6,-8.61,;48.93,-9.39,;50.27,-8.62,;50.28,-7.07,;51.61,-6.3,;52.81,-7.26,;54.31,-6.92,;54.98,-5.54,;54.31,-4.14,;52.81,-3.8,;51.61,-4.75,;52.9,-4.78,;53.54,-6.35,;46.14,-9.09,;45.51,-10.5,;43.98,-10.67,;43.07,-9.43,;43.7,-8.02,;45.24,-7.85,;46.14,-6.6,;46.46,-5.09,;44.99,-5.57,)|
BDBM50006617 [18F]c1ccccc1-c1cnc2OC3(Cc2c1)CN1CCC3CC1 |TLB:13:12:18.19:22.21,THB:11:12:18.19:22.21,(37.37,-32.12,;38.71,-31.35,;40.04,-32.13,;41.39,-31.36,;41.38,-29.82,;40.06,-29.05,;38.72,-29.81,;37.39,-29.04,;37.4,-27.5,;36.07,-26.73,;34.72,-27.49,;33.25,-27.02,;32.35,-28.27,;33.26,-29.52,;34.73,-29.04,;36.06,-29.8,;32,-29.62,;30.55,-28.8,;29.11,-29.28,;29.55,-27.92,;30.96,-27.47,;31.07,-25.83,;30.5,-26.88,)|
BDBM109773 C1CCC(=NC1)c1cccnc1 |c:3|
BDBM50006618 Fc1ccc2-c3ccc(cc3S(=O)(=O)c2c1)N1CCN2CCC1CC2 |(13.82,-9.04,;15.35,-8.88,;16.26,-10.11,;17.79,-9.95,;18.42,-8.54,;19.88,-8.06,;21.21,-8.84,;22.55,-8.07,;22.56,-6.52,;21.21,-5.75,;19.89,-6.52,;18.42,-6.05,;18.74,-4.54,;17.27,-5.02,;17.52,-7.3,;15.98,-7.46,;23.89,-5.75,;25.09,-6.71,;26.59,-6.36,;27.26,-4.99,;26.59,-3.59,;25.09,-3.25,;23.89,-4.2,;25.18,-4.23,;25.82,-5.8,)|
BDBM50006620 [O-][N+](=O)c1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2 |(14.59,-21.21,;14.42,-19.68,;13.01,-19.06,;15.66,-18.77,;15.5,-17.25,;16.75,-16.34,;18.16,-16.97,;18.33,-18.49,;17.07,-19.39,;19.83,-18.8,;20.6,-20.15,;22.14,-20.14,;22.92,-18.81,;22.14,-17.47,;20.6,-17.47,;19.57,-16.33,;20.6,-15.19,;19.09,-14.87,;24.46,-18.81,;25.02,-20.24,;26.49,-20.69,;27.75,-19.83,;27.88,-18.29,;26.75,-17.24,;25.24,-17.47,;26.34,-18.14,;26.1,-19.82,)|
BDBM119802 CS(=O)(=O)Nc1ccc(cc1)-c1ccc(NC(=O)[C@H]2CN3CCC2CC3)cc1 |r,wU:18.18,(8.67,2.31,;7.34,3.08,;8.67,3.85,;7.34,1.54,;6,3.85,;4.67,3.08,;4.67,1.54,;3.33,.77,;2,1.54,;2,3.08,;3.33,3.85,;.67,.77,;.67,-.77,;-.67,-1.54,;-2,-.77,;-3.33,-1.54,;-4.67,-.77,;-4.67,.77,;-6,-1.54,;-6,-3.08,;-7.34,-3.85,;-8.67,-3.08,;-8.67,-1.54,;-7.34,-.77,;-6.57,-2.1,;-8.05,-2.5,;-2,.77,;-.67,1.54,)|
BDBM119803 O=C(Nc1ccc(cc1)-c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H]1CN2CCC1CC2 |r,wU:25.27,(-6,.77,;-6,-.77,;-4.67,-1.54,;-3.33,-.77,;-2,-1.54,;-.67,-.77,;-.67,.77,;-2,1.54,;-3.33,.77,;.67,1.54,;2,.77,;3.33,1.54,;3.33,3.08,;4.67,3.85,;6,3.08,;7.34,3.85,;6,1.54,;7.34,2.31,;7.34,.77,;8.67,,;10,.77,;10,2.31,;8.67,3.08,;2,3.85,;.67,3.08,;-7.34,-1.54,;-7.34,-3.08,;-8.67,-3.85,;-10,-3.08,;-10,-1.54,;-8.67,-.77,;-7.9,-2.1,;-9.39,-2.5,)|
BDBM119804 NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)[C@H]2CN3CCC2CC3)cc1 |r,wU:17.17,(8,3.85,;6.67,3.08,;8,2.31,;6.67,4.62,;5.33,2.31,;5.33,.77,;4,,;2.67,.77,;2.67,2.31,;4,3.08,;1.33,,;1.33,-1.54,;,-2.31,;-1.33,-1.54,;-2.67,-2.31,;-4,-1.54,;-4,,;-5.33,-2.31,;-5.33,-3.85,;-6.67,-4.62,;-8,-3.85,;-8,-2.31,;-6.67,-1.54,;-5.9,-2.87,;-7.39,-3.27,;-1.33,,;,.77,)|
BDBM119805 O=C(NC1CCCC1)Nc1ccc(cc1)-c1ccc(NC(=O)[C@H]2CN3CCC2CC3)cc1 |r,wU:22.23,(5.48,1.54,;5.48,3.08,;6.82,3.85,;8.15,3.08,;8.15,1.54,;9.62,1.06,;10.52,2.31,;9.62,3.56,;4.15,3.85,;2.82,3.08,;2.82,1.54,;1.48,.77,;.15,1.54,;.15,3.08,;1.48,3.85,;-1.18,.77,;-1.18,-.77,;-2.52,-1.54,;-3.85,-.77,;-5.19,-1.54,;-6.52,-.77,;-6.52,.77,;-7.85,-1.54,;-7.85,-3.08,;-9.19,-3.85,;-10.52,-3.08,;-10.52,-1.54,;-9.19,-.77,;-8.42,-2.1,;-9.9,-2.5,;-3.85,.77,;-2.52,1.54,)|
BDBM119806 Fc1cccc(c1)C(=O)Nc1ccc(cc1)-c1ccc(NC(=O)[C@H]2CN3CCC2CC3)cc1 |r,wU:23.24,(10.67,1.93,;9.34,2.7,;9.34,4.24,;8,5.01,;6.67,4.24,;6.67,2.7,;8,1.93,;5.33,1.93,;5.33,.39,;4,2.7,;2.67,1.93,;2.67,.39,;1.33,-.39,;,.39,;,1.93,;1.33,2.7,;-1.33,-.39,;-1.33,-1.93,;-2.67,-2.7,;-4,-1.93,;-5.33,-2.7,;-6.67,-1.93,;-6.67,-.39,;-8,-2.7,;-8,-4.24,;-9.34,-5.01,;-10.67,-4.24,;-10.67,-2.7,;-9.34,-1.93,;-8.57,-3.26,;-10.05,-3.66,;-4,-.39,;-2.67,.39,)|
BDBM50006623 [125I]c1occc1-c1cnc2OC3(Cc2c1)CN1CCC3CC1 |THB:10:11:17.18:21.20,(24.42,-38.08,;25.07,-36.69,;26.58,-36.39,;26.77,-34.87,;25.38,-34.21,;24.33,-35.34,;22.79,-35.15,;22.19,-33.73,;20.67,-33.54,;19.75,-34.77,;18.21,-34.9,;17.87,-36.4,;19.18,-37.19,;20.34,-36.18,;21.87,-36.38,;17.52,-37.76,;16.05,-36.93,;14.61,-37.42,;15.04,-36.05,;16.46,-35.6,;16.58,-33.94,;16.01,-35,)|
BDBM50006624 [11CH3]N1CC2CN(CC2C1)c1ccc(nn1)-c1ccccc1
BDBM50000092 CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
BDBM50000492 COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
BDBM125047 COc1ccc(NC(=O)Nc2ccc3cc(sc3c2)C(=O)N[C@H]2CN3CCC2CC3)cc1 |r,wU:22.23,(9.94,-4,;8.4,-4,;7.63,-2.67,;6.09,-2.67,;5.32,-1.33,;6.09,,;5.32,1.33,;3.78,1.33,;3.01,,;3.01,2.67,;1.47,2.67,;.7,4,;-.84,4,;-1.61,2.67,;-3.11,2.35,;-3.27,.82,;-1.87,.19,;-.84,1.33,;.7,1.33,;-4.61,.05,;-4.61,-1.49,;-5.94,.82,;-7.28,.05,;-7.28,-1.49,;-8.61,-2.26,;-9.94,-1.49,;-9.94,.05,;-8.61,.82,;-7.84,-.52,;-9.33,-.92,;7.63,,;8.4,-1.33,)|
BDBM125048 O=C(NCCc1ccccc1)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(2.63,,;3.4,1.33,;4.94,1.33,;5.71,,;7.25,,;8.02,-1.33,;7.25,-2.67,;8.02,-4,;9.56,-4,;10.33,-2.67,;9.56,-1.33,;2.63,2.67,;1.09,2.67,;.32,4,;-1.22,4,;-1.99,2.67,;-3.5,2.35,;-3.66,.82,;-2.25,.19,;-1.22,1.33,;.32,1.33,;-4.99,.05,;-4.99,-1.49,;-6.33,.82,;-7.66,.05,;-7.66,-1.49,;-8.99,-2.26,;-10.33,-1.49,;-10.33,.05,;-8.99,.82,;-8.22,-.52,;-9.71,-.92,)|
BDBM125049 O=C(Nc1cccc(c1)C#N)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(2.19,-.67,;2.96,.67,;4.5,.67,;5.27,-.67,;4.5,-2,;5.27,-3.33,;6.81,-3.33,;7.64,-2,;6.81,-.67,;9.18,-2,;10.72,-2,;2.19,2,;.65,2,;-.12,3.33,;-1.66,3.33,;-2.43,2,;-3.93,1.68,;-4.1,.15,;-2.69,-.48,;-1.66,.67,;-.12,.67,;-5.43,-.62,;-5.43,-2.16,;-6.76,.15,;-8.1,-.62,;-8.1,-2.16,;-9.43,-2.93,;-10.76,-2.16,;-10.76,-.62,;-9.43,.15,;-8.66,-1.18,;-10.15,-1.58,)|
BDBM125050 Fc1cccc(F)c1NC(=O)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(9.17,.67,;8.4,-.67,;9.17,-2,;8.4,-3.33,;6.86,-3.33,;6.09,-2,;4.55,-2,;6.86,-.67,;6.09,.67,;4.55,.67,;3.78,-.67,;3.78,2,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;1.47,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.07,-1.18,;-8.56,-1.58,)|
BDBM125051 COc1cccc(NC(=O)Nc2ccc3cc(sc3c2)C(=O)N[C@H]2CN3CCC2CC3)c1 |r,wU:23.24,(10.33,-3.33,;9.56,-2,;8.02,-2,;7.25,-3.33,;5.71,-3.33,;4.94,-2,;5.71,-.67,;4.94,.67,;3.4,.67,;2.63,-.67,;2.63,2,;1.09,2,;.32,3.33,;-1.22,3.33,;-1.99,2,;-3.5,1.68,;-3.66,.15,;-2.25,-.48,;-1.22,.67,;.32,.67,;-4.99,-.62,;-4.99,-2.16,;-6.33,.15,;-7.66,-.62,;-7.66,-2.16,;-8.99,-2.93,;-10.33,-2.16,;-10.33,-.62,;-8.99,.15,;-8.22,-1.18,;-9.71,-1.58,;7.25,-.67,)|
BDBM125052 O=C(Nc1ccccc1)Nc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:22.24,(4.55,.67,;3.78,-.67,;4.55,-2,;6.09,-2,;6.86,-.67,;8.4,-.67,;9.17,-2,;8.4,-3.33,;6.86,-3.33,;2.24,-.67,;1.47,.67,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.12,-1.2,;-8.61,-1.6,)|
BDBM125053 COc1ccc(NC(=O)Nc2ccc3cc(oc3c2)C(=O)N[C@H]2CN3CCC2CC3)cc1 |r,wU:22.23,(9.94,-4,;8.4,-4,;7.63,-2.67,;6.09,-2.67,;5.32,-1.33,;6.09,,;5.32,1.33,;3.78,1.33,;3.01,,;3.01,2.67,;1.47,2.67,;.7,4,;-.84,4,;-1.61,2.67,;-3.11,2.35,;-3.27,.82,;-1.87,.19,;-.84,1.33,;.7,1.33,;-4.61,.05,;-4.61,-1.49,;-5.94,.82,;-7.28,.05,;-7.28,-1.49,;-8.61,-2.26,;-9.94,-1.49,;-9.94,.05,;-8.61,.82,;-7.89,-.53,;-9.38,-.93,;7.63,,;8.4,-1.33,)|
BDBM50000787 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
BDBM50004656 C[N+](C)(C)CCOC(N)=O
BDBM50004108 CN1CCCC1c1cccnc1
BDBM50023330 CC(=O)C1=CCCC2CCC1N2 |t:3,THB:1:3:11:9.8|
BDBM50026220 C[N+](C)(C)CCO
BDBM50454430 [H][C@]12CC3C([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)C2[C@]33C1N(CC)C[C@]2(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC |TLB:16:23:21:49.47.48,3:22:16.18:28.24.27,THB:25:24:21:49.47.48,49:22:16.18:28.24.27,6:5:3.2:10.12.13,24:23:10.4.3:21.18|
BDBM50454431 [H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@]1([H])C[C@@]2([H])[C@]33C1N(CC)C[C@]2(C)CC[C@@H]3O |r,TLB:15:21:18:30.28.29,3:20:15.17:22.26.25,THB:30:20:15.17:22.26.25,8:7:3.2:9.11.12,22:21:9.5.3:18.17,23:22:18:30.28.29|
BDBM50454432 [H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@@]2([H])[C@]33C1N(CC)C[C@]2(C)CC[C@@H]3OC |r,TLB:18:27:24:36.35.34,3:26:18.19:32.31.28,THB:28:27:19.24:10.3.5,8:7:3.2:10.12.11,36:26:18.19:32.31.28,29:28:24:36.35.34|
BDBM50454433 [H][C@]12CC3[C@](O)([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@]1([H])CC2[C@]33C1N(CC)C[C@@]2(CC[C@@H]3OC)OC(=O)c1ccccc1N |TLB:9:15:19:25.21.24,15:20:18:28.26.27,3:19:15.17:25.21.24,17:18:20.21.24:28.26.27,31:25:19:15.17,22:21:18:28.26.27,29:28:18:20.21.24,THB:6:4:20:18.17,11:9:20:18.17,2:3:20:18.17,28:19:15.17:25.21.24,26:25:19:15.17,5:4:20:18.17,10:9:20:18.17,22:21:19:15.17,7:6:3.2:9.11.12|
BDBM50454434 [H][C@]12CC3C([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](O)C2[C@]33C1N(CC)C[C@]2(COC)CC[C@@H]3OC |TLB:16:21:19:32.30.31,3:20:16.17:26.22.25,THB:32:20:16.17:26.22.25,6:5:3.2:8.9.10,23:22:19:32.30.31,22:21:8.4.3:19.17|
BDBM50454435 [H][C@]12CC3[C@](O)([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1([H])CC2[C@]33C1N(CC)C[C@@]2(CC[C@@H]3OC)OC(=O)c1ccccc1NC(C)=O |TLB:9:15:19:25.21.24,29:28:18:20.21.24,15:20:18:28.26.27,3:19:15.17:25.21.24,17:18:20.21.24:28.26.27,31:25:19:15.17,22:21:18:28.26.27,THB:6:4:20:18.17,11:9:20:18.17,2:3:20:18.17,28:19:15.17:25.21.24,26:25:19:15.17,5:4:20:18.17,10:9:20:18.17,7:6:3.2:9.11.12,22:21:19:15.17|
BDBM50454436 [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@]11[C@@H](OC)[C@@]2([H])[C@]33C1N(CC)C[C@]2(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC |r,TLB:18:25:22:51.50.49,3:24:18.19:30.29.26,THB:26:25:19.22:10.3.5,8:7:3.2:10.12.11,51:24:18.19:30.29.26,27:26:22:51.50.49|
BDBM50454437 [H][C@]12CC3[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])[C@@]33[C@@H](O)CC[C@@]2(COC)CN(CC)[C@@]13[H] |TLB:15:35:20:23.26.25,9:15:22:27.32.31,28:27:22:15.17,3:22:15.17:27.32.31,THB:26:27:22:15.17,23:22:15.17:27.32.31,18:17:22:27.32.31,7:6:3.2:9.11.12,33:32:22:15.17,33:32:20:23.26.25,6:4:35:20.17,24:23:20:35.32.31,11:9:35:20.17,2:3:35:20.17|
BDBM50036166 C1CN2CCC1C(=C2)c1cccnc1 |c:7,THB:8:6:4.3:0.1,(-3.23,-2.16,;-4,-3.38,;-2.35,-2.5,;-2.35,-1.13,;-1.52,-.29,;-1.51,-1.39,;.03,-2.32,;-.76,-3.46,;1.54,-2,;2.57,-3.14,;4.08,-2.83,;4.56,-1.36,;3.52,-.21,;2.01,-.52,)|
BDBM50035398 CN1CCC[C@H]1c1cc(C)no1 |r|
BDBM50035415 C1CN[C@@H](C1)c1cccnc1
BDBM50038416 C[N+](C)(C)CCCCCC[N+](C)(C)C
BDBM50047021 CN1C(CC(O)c2ccccc2)CCCC1CC(=O)c1ccccc1
BDBM50049757 Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
BDBM50049750 C(Oc1cccnc1)[C@@H]1CCN1 |r|
BDBM50054814 CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14 |TLB:21:22:25:29.31.32,18:21:35.37:4.2.3,1:2:40:18.16.17,THB:35:41:40:18.16.17,22:21:35.37:4.2.3,2:41:29.28.22:40.37|
BDBM50054816 CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@H]6[C@H](OC(C)=O)C5[C@](O)(C[C@@H]6OC)C(CC23)C14 |TLB:10:12:28.29:2.4.3,12:13:16:22.24.25,1:2:30:10.8.9,THB:28:31:30:10.8.9,13:12:28.29:2.4.3,2:31:22.21.13:30.29|
BDBM50061679 CCCCCCNCC1CCc2ccc(O)cc2O1
BDBM50061561 CNCC\C=C\c1cccnc1
BDBM50061562 CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1 |t:4,11|
BDBM50061564 COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC)c1 |c:11|
BDBM50061565 CNC1(C)C2CCC(C2)C1(C)C |TLB:3:2:8:5.6,THB:1:2:8:5.6|
BDBM50061567 C[N+]1(C)CCN(CC1)c1ccccc1
BDBM50061652 CCCNCC1CCc2ccc(O)cc2O1
BDBM50062447 CN1CCN(CC1)c1ccc(nn1)-c1ccccc1
BDBM50062639 Clc1ccc(OC[C@@H]2CCN2)cn1
BDBM50062641 Clc1ccc(OC[C@H]2CCN2)cn1 |r|
BDBM50060582 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
BDBM50066788 Fc1ncccc1OC[C@@H]1CCN1
BDBM50066789 Ic1cncc(OC[C@@H]2CCN2)c1
BDBM50079456 C1CN2CCC1CC2c1cccnc1 |(15.84,-6.24,;14.49,-7,;16.04,-8.15,;16.81,-6.8,;16.04,-5.47,;14.49,-5.47,;13.72,-6.8,;14.49,-8.15,;13.17,-8.93,;11.82,-8.15,;10.5,-8.95,;10.5,-10.47,;11.82,-11.27,;13.17,-10.47,)|
BDBM50080813 CN(CCCc1ccccc1)CCCc1ccccc1
BDBM50081729 N#Cc1ccc(cc1)-c1cc(\C=C2/CN3CCC2CC3)on1 |(17.18,-15.18,;15.63,-15.18,;14.07,-15.18,;13.29,-16.5,;11.75,-16.48,;11,-15.15,;11.78,-13.82,;13.3,-13.82,;9.48,-15.14,;8.57,-13.89,;7.11,-14.36,;5.77,-13.56,;4.39,-14.34,;4.39,-15.86,;3.06,-16.64,;1.75,-15.86,;1.75,-14.34,;3.06,-13.56,;2.31,-15.27,;3.8,-14.86,;7.1,-15.89,;8.56,-16.37,)|
BDBM50081733 Cc1cc(\C=C2/CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(26.44,-10.99,;26.13,-9.47,;24.73,-8.83,;24.91,-7.3,;23.77,-6.26,;22.3,-6.71,;22.6,-8.11,;21.23,-7.48,;19.68,-8.13,;19.47,-6.75,;20.96,-6.11,;21.02,-4.47,;21.48,-5.59,;26.43,-6.99,;27.19,-8.35,)|
BDBM50081735 N#Cc1ccc(cc1)-c1cc(\C=C2\CN3CCC2CC3)on1 |(33.45,-7.21,;34.25,-8.56,;35.2,-9.77,;36.73,-9.58,;37.67,-10.8,;37.08,-12.23,;35.56,-12.43,;34.62,-11.2,;38.01,-13.44,;37.59,-14.9,;38.87,-15.77,;38.9,-17.33,;37.54,-18.11,;37.54,-19.63,;36.2,-20.41,;34.88,-19.63,;34.88,-18.11,;36.2,-17.33,;35.46,-19.04,;36.94,-18.63,;40.07,-14.83,;39.55,-13.39,)|
BDBM50081737 Oc1ccc(cc1)-c1cc(\C=C2\CN3CCC2CC3)on1 |(34.21,-8.55,;35.16,-9.76,;36.68,-9.57,;37.62,-10.79,;37.04,-12.21,;35.52,-12.42,;34.58,-11.19,;37.97,-13.42,;37.55,-14.88,;38.82,-15.76,;38.86,-17.31,;37.49,-18.09,;37.49,-19.61,;36.16,-20.39,;34.84,-19.61,;34.84,-18.09,;36.16,-17.31,;35.42,-19.02,;36.9,-18.61,;40.02,-14.82,;39.5,-13.38,)|
BDBM50080814 CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
BDBM50080818 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 |r|
BDBM50080821 CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1
BDBM50080826 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1\C=C\c1ccccc1
BDBM50080827 CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1 |r|
BDBM50088437 C1CNCCN(C1)c1cncc(c1)-c1ccccc1
BDBM50088438 C1CNCCN(C1)c1cccnc1
BDBM50088453 CCOc1cc(cnc1Br)N1CCCNCC1
BDBM50088454 Brc1ccc(cn1)N1CCCNCC1
BDBM50094703 Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
BDBM50093251 O=C1OCC2(CN3CCC2CC3)O1 |TLB:3:4:10.11:8.7,THB:12:4:10.11:8.7,(9.83,-3.22,;8.26,-3.72,;7.75,-5.29,;6.11,-5.29,;5.59,-3.72,;4.41,-4.35,;3.8,-3.05,;2.1,-3.6,;2.73,-2.49,;4.54,-2.05,;4.92,-1.03,;3.8,-1.8,;6.93,-2.75,)|
BDBM50093252 O=C1NCC2(CN3CCC2CC3)N1 |TLB:3:4:10.11:8.7,THB:12:4:10.11:8.7,(24.72,-6.48,;23.15,-7,;22.63,-8.57,;20.98,-8.57,;20.48,-7,;19.28,-7.62,;18.67,-6.32,;16.97,-6.87,;17.6,-5.76,;19.41,-5.32,;19.8,-4.3,;18.67,-5.07,;21.81,-6.02,)|
BDBM50093253 CN1CC2(CN3CCC2CC3)OC1=O |TLB:2:3:9.10:7.6,THB:11:3:9.10:7.6,(8.37,-6.07,;7.28,-4.97,;5.74,-4.97,;5.25,-3.5,;4.14,-4.08,;3.57,-2.86,;1.97,-3.38,;2.56,-2.34,;4.26,-1.93,;4.62,-.97,;3.57,-1.69,;6.51,-2.58,;7.76,-3.5,;9.23,-3.02,)|
BDBM50093254 O=C1NCCC2(CN3CCC2CC3)O1 |TLB:4:5:11.12:9.8,THB:13:5:11.12:9.8,(9.22,-3.02,;7.75,-3.49,;7.74,-5.03,;6.58,-5.81,;5.25,-5.03,;5.25,-3.49,;4.14,-4.08,;3.56,-2.86,;1.97,-3.37,;2.56,-2.34,;4.26,-1.93,;4.61,-.97,;3.56,-1.69,;6.5,-2.58,)|
BDBM50093255 O=C1NCC2(CN3CCC2CC3)O1 |(13.73,-1.27,;14.13,.22,;13.16,1.42,;14.01,2.72,;15.5,2.31,;15.5,3.85,;16.83,4.63,;18.16,3.85,;18.16,2.31,;16.83,1.55,;16.25,2.54,;17.59,3.3,;15.58,.77,)|
BDBM50093256 O=C1NC2(CO1)CN1CCC2CC1 |TLB:4:3:11.12:9.8,THB:2:3:11.12:9.8,(24.72,-6.48,;23.15,-7,;21.81,-6.02,;20.48,-7,;20.98,-8.57,;22.63,-8.57,;19.28,-7.62,;18.67,-6.32,;16.97,-6.87,;17.6,-5.76,;19.41,-5.32,;19.8,-4.3,;18.67,-5.07,)|
BDBM50093257 O=C1CC2(CN1)CN1CCC2CC1 |TLB:4:3:11.12:9.8,THB:2:3:11.12:9.8,(9.19,-3.01,;7.72,-3.48,;6.48,-2.57,;5.23,-3.48,;5.71,-4.95,;7.25,-4.95,;4.13,-4.06,;3.55,-2.85,;1.97,-3.36,;2.55,-2.33,;4.24,-1.92,;4.6,-.96,;3.55,-1.69,)|
BDBM50093258 CN1C(=O)NCC11CN2CCC1CC2 |TLB:5:6:12.13:10.9,THB:1:6:12.13:10.9,(20.42,-4.1,;20.42,-5.64,;21.67,-6.55,;23.15,-6.07,;21.19,-8.03,;19.64,-8.03,;19.18,-6.55,;18.05,-7.14,;17.48,-5.92,;15.89,-6.44,;16.48,-5.39,;18.17,-4.98,;18.54,-4.03,;17.48,-4.75,)|
BDBM50093259 CCN1CC2(CN3CCC2CC3)OC1=O |TLB:3:4:10.11:8.7,THB:12:4:10.11:8.7,(7.97,-7.56,;8.38,-6.07,;7.29,-4.98,;5.75,-4.98,;5.26,-3.5,;4.15,-4.09,;3.57,-2.87,;1.98,-3.39,;2.56,-2.35,;4.27,-1.93,;4.63,-.97,;3.57,-1.7,;6.52,-2.59,;7.77,-3.5,;9.25,-3.03,)|
BDBM50093260 O=C1CCC2(CN3CCC2CC3)O1 |TLB:3:4:10.11:8.7,THB:12:4:10.11:8.7,(9.2,-3.01,;7.73,-3.48,;7.26,-4.95,;5.72,-4.95,;5.23,-3.48,;4.13,-4.07,;3.55,-2.85,;1.97,-3.37,;2.55,-2.33,;4.25,-1.92,;4.6,-.96,;3.55,-1.69,;6.49,-2.57,)|
BDBM50096713 O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12 |THB:2:3:9.10:7.6,(10.78,-2.61,;10.78,-4.18,;12.1,-4.96,;13.37,-6.22,;12.58,-7.47,;14.26,-6.58,;15.87,-7.55,;16.69,-6.38,;15.12,-5.43,;15.11,-4.33,;14.26,-5.17,;9.44,-4.93,;9.44,-6.45,;8.09,-7.22,;6.74,-6.45,;5.4,-7.22,;4.07,-6.45,;4.07,-4.94,;5.4,-4.15,;6.74,-4.9,)|
BDBM50095649 [O-][N+](=O)N=C1NCCN1Cc1cnc(Cl)c(c1)N=[N+]=[N-] |w:3.2|
BDBM50099558 C1C[C@@H]2CCc3ccncc3[C@@H]2N1
BDBM50099559 C1C[C@H]2CCc3ncccc3[C@H]2N1
BDBM50099560 CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1
BDBM50099561 CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12
BDBM50099562 CN1CC[C@@H]2CCc3ccncc3[C@H]12
BDBM50099563 CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@H]12
BDBM50099564 CN1CC[C@H]2CCc3ncccc3[C@@H]12
BDBM50100712 Ic1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50100717 C1CC2NC1CC2c1cccnc1 |THB:7:6:3:1.0|
BDBM50106488 Fc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |THB:4:13:19:17.16|
BDBM50110258 Clc1ccc(cn1)C1=CCC[C@H]2CCC1N2 |t:8,THB:4:7:15:13.12|
BDBM50110259 C1CC2N[C@H]1CCC=C2c1cncnc1 |c:8,THB:9:8:3:1.0|
BDBM50110260 C1CC2N[C@H]1CCC=C2c1cccnc1 |c:8,THB:9:8:3:1.0|
BDBM50110262 C1CC2N[C@H]1CCC=C2c1ccnnc1 |c:8,THB:9:8:3:1.0|
BDBM50110263 C1CC2N[C@H]1CCC=C2c1cnccn1 |c:8,THB:9:8:3:1.0|
BDBM50108392 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
BDBM50107853 CN1CCCC[C@H]1[C@H]1CCc2ccccc2O1
BDBM50107856 CN1CCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
BDBM50107857 CN1CCCC[C@H]1[C@@H]1CCc2ccccc2O1
BDBM50107858 CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
BDBM50107859 CN1CCCC[C@H]1[C@H]1CCc2cc(O)ccc2O1
BDBM50107860 CN1CCCC[C@H]1[C@@H]1CCc2ccc(O)cc2O1
BDBM50107861 CN1CCCC[C@H]1[C@@H]1CCc2cc(O)ccc2O1
BDBM50107863 O=c1cccc2[C@H]3CNC[C@@H](C3)Cn12
BDBM50115622 C1CC2N[C@H]1CCC=C2c1cccnn1 |c:8,THB:9:8:3:1.0|
BDBM50115623 C1CC2N[C@H]1CCC=C2c1ccncc1 |c:8,THB:9:8:3:1.0|
BDBM50115624 C1CC2N[C@H]1CCC=C2c1ccccn1 |c:8,THB:9:8:3:1.0|
BDBM50115808 CN(C)CCOc1cccnc1
BDBM50115811 CCN(C)CCOc1cccnc1
BDBM50120586 CNCCOc1cccnc1
BDBM50121736 O=C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1
BDBM50121739 C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 |c:59,t:11|
BDBM50121742 CN1CCCCC1CN1CCN(Cc2ccncc2)CC1
BDBM50121743 O=C(C1CCCCN1)N1CCN(Cc2ccncc2)CC1
BDBM50121737 C([C@@H]1CCCN1)N1CCN(Cc2cccnc2)CC1
BDBM50121738 C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1
BDBM50121740 C(C1CCCCN1)N1CCN(Cc2ccncc2)CC1
BDBM50121741 CN1CCC[C@H]1CN1CCN(Cc2ccncc2)CC1
BDBM50121745 CN1CCCCC1CN1CCN(Cc2cccnc2)CC1
BDBM50121744 CN1CCC[C@H]1CN1CCN(Cc2cccnc2)CC1
BDBM50121746 O=C([C@@H]1CCCN1)N1CCN(Cc2ccccn2)CC1
BDBM50121748 O=C(C1CCCCN1)N1CCN(Cc2ccccn2)CC1
BDBM50121749 C([C@@H]1CCCN1)N1CCN(Cc2ccncc2)CC1
BDBM50119783 C(CC[n+]1ccccc1)CC[n+]1ccccc1
BDBM50119784 C(CCC[n+]1ccccc1)CC[n+]1ccccc1
BDBM50119785 C(CCCC[n+]1ccccc1)CCC[n+]1ccccc1
BDBM50119786 C(CCCC[n+]1ccc2ccccc2c1)CCC[n+]1ccc2ccccc2c1
BDBM50119787 C(CCCC[n+]1cccc2ccccc12)CCC[n+]1cccc2ccccc12
BDBM50119788 Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1
BDBM50119789 C(CCCCCC[n+]1cccc2ccccc12)CCCCC[n+]1cccc2ccccc12
BDBM50119790 CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119791 CCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
BDBM50119558 CN(C)C\C=C\c1cccnc1
BDBM50119792 CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119793 C(CCCCCC[n+]1ccccc1)CCCCC[n+]1ccccc1
BDBM50119794 Cc1ccc[n+](CCCCCCCC[n+]2cccc(C)c2)c1
BDBM50119796 C(CCC[n+]1cccc2ccccc12)CC[n+]1cccc2ccccc12
BDBM50119797 C(CCCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
BDBM50119798 C(CCCCC[n+]1ccccc1)CCCCC[n+]1ccccc1
BDBM50119799 C(CCCCC[n+]1cccc2ccccc12)CCCCC[n+]1cccc2ccccc12
BDBM50119800 CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119573 CN(C)CCCc1cccnc1
BDBM50119631 O=c1ccc(c[nH]1)[C@H]1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50119633 Nc1ncc(cc1I)[C@H]1CC2CCC1N2 |THB:4:8:14:12.11|
BDBM50119634 Clc1cc(cnc1Cl)[C@H]1CC2CCC1N2 |THB:3:8:14:12.11|
BDBM50119640 Fc1cc(cnc1Cl)[C@H]1CC2CCC1N2 |THB:3:8:14:12.11|
BDBM50119642 Nc1cc(cnc1Cl)[C@H]1CC2CCC1N2 |THB:3:8:14:12.11|
BDBM50119802 Cc1ccc[n+](CCCCCCCCCCC[n+]2cccc(C)c2)c1
BDBM50119803 C(CCC[n+]1ccc2ccccc2c1)CC[n+]1ccc2ccccc2c1
BDBM50119804 CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119805 C(CCCCCC[n+]1ccc2ccccc2c1)CCCCC[n+]1ccc2ccccc2c1
BDBM50119801 CCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C |r|
BDBM50119771 CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119772 C(CCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
BDBM50119773 Cc1ccc[n+](CCCCCCCCC[n+]2cccc(C)c2)c1
BDBM50119774 Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1
BDBM50119775 CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119776 C(CCCCC[n+]1ccc2ccccc2c1)CCCCC[n+]1ccc2ccccc2c1
BDBM50119777 C(CCCC[n+]1ccc2ccccc2c1)CCCC[n+]1ccc2ccccc2c1
BDBM50119779 C(CCCCC[n+]1ccccc1)CCCC[n+]1ccccc1
BDBM50119780 C(CCCCC[n+]1ccc2ccccc2c1)CCCC[n+]1ccc2ccccc2c1
BDBM50119781 C(CCCC[n+]1ccccc1)CCCC[n+]1ccccc1
BDBM50119782 Cc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1
BDBM50123270 Clc1ncc(cc1N=[N+]=[N-])C1CC2CCC1N2 |THB:4:10:16:14.13|
BDBM50135592 C1CC2NC1CCC=C2c1cncc(c1)-c1ccccc1 |c:8,THB:9:8:3:1.0|
BDBM50135593 C1CC2NC1CCC=C2c1cnccc1-c1ccccc1 |c:8,THB:9:8:3:1.0|
BDBM50135594 Clc1ccc(cn1)C1=CCCC2CCC1N2 |t:8,THB:4:7:12.13:15|
BDBM50135595 C1CC2NC1CCC=C2c1ccc(nc1)-c1ccccc1 |c:8,THB:9:8:3:1.0|
BDBM50135596 C1CC2NC1CCC=C2c1cccnc1-c1ccccc1 |c:8,THB:9:8:3:1.0|
BDBM50135597 C1CC2NC1CCC=C2c1cccnc1 |c:8,THB:9:8:3:1.0|
BDBM50135703 C[N+](C)(C)CCOc1cccnc1
BDBM50140092 C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
BDBM50143313 CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1 |t:4,11|
BDBM50143314 Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10|
BDBM50143315 Nc1cc(cnc1Cl)C1CC2CCC1N2 |THB:3:8:14:12.11|
BDBM50143318 Clc1cc(cnc1Cl)C1CC2CCC1N2 |THB:3:8:14:12.11|
BDBM50143320 Clc1ccc(cn1)[C@@H]1C[C@H]2CC[C@@H]1N2 |THB:4:7:13:11.10|
BDBM50143326 Clc1ncc(cc1Br)C1CC2CCC1N2 |THB:4:8:14:12.11|
BDBM50143282 O=c1cccc2[C@H]3CNC[C@H](C3)Cn12
BDBM50143293 C(CCCCCCC[n+]1ccccc1)CCCCCC[n+]1ccccc1
BDBM50143302 CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
BDBM50151495 [O-][N+](=O)c1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:11:16:22:20.19|
BDBM50149144 O=C(CCC1CN2CCC1CC2)c1cc2ccccc2s1 |(.03,1.51,;.03,-.03,;-1.31,-.8,;-2.64,-.02,;-3.99,-.78,;-3.99,-2.32,;-5.32,-3.09,;-4.88,-1.89,;-5.94,-1.18,;-5.32,-.01,;-6.66,-.78,;-6.66,-2.32,;1.36,-.8,;1.74,-2.29,;3.27,-2.39,;4.22,-3.62,;5.73,-3.41,;6.32,-1.97,;5.39,-.76,;3.84,-.97,;2.67,.02,)|
BDBM50149150 COc1ccc(Cc2cccnc2-c2cccnc2)c(OC)c1
BDBM50149138 C(O[C@H]1CN2CCC1CC2)c1cc2ccccc2s1 |wU:2.1,(.52,2.64,;-.81,3.43,;-2.15,2.66,;-2.15,1.11,;-3.48,.34,;-3.04,1.54,;-4.11,2.26,;-3.48,3.43,;-4.81,2.66,;-4.81,1.11,;1.86,3.41,;3.26,2.78,;4.29,3.92,;5.83,3.9,;6.62,5.24,;5.85,6.59,;4.31,6.59,;3.53,5.26,;2.02,4.95,)|
BDBM50149139 O=C(OC1CN2CCC1CC2)c1ccccc1 |(1.22,-.66,;1.22,.88,;-.11,1.65,;-1.44,.88,;-1.44,-.66,;-2.77,-1.42,;-4.1,-.66,;-4.1,.88,;-2.77,1.66,;-3.38,.49,;-2.33,-.22,;2.57,1.65,;2.55,3.17,;3.88,3.94,;5.23,3.17,;5.23,1.63,;3.88,.86,)|
BDBM50149140 C(OC1CN2CCC1CC2)c1ccc2ccccc2c1 |(1.22,.88,;-.11,1.65,;-1.44,.88,;-1.44,-.66,;-2.77,-1.42,;-4.1,-.66,;-4.1,.88,;-2.77,1.66,;-3.38,.49,;-2.33,-.22,;2.57,1.65,;3.88,.86,;5.23,1.63,;5.23,3.17,;6.56,3.94,;6.56,5.48,;5.23,6.27,;3.88,5.48,;3.88,3.94,;2.55,3.17,)|
BDBM50149141 C(OC1CN2CCC1CC2)c1ccccc1 |(1.22,.88,;-.11,1.65,;-1.44,.88,;-1.44,-.66,;-2.77,-1.42,;-2.33,-.22,;-3.38,.49,;-2.77,1.66,;-4.1,.88,;-4.1,-.66,;2.57,1.65,;2.55,3.17,;3.88,3.94,;5.23,3.17,;5.23,1.63,;3.88,.86,)|
BDBM50149142 O=C(C1CN2CCC1CC2)c1cc2ccccc2s1 |(.15,-.96,;-1.18,-.17,;-2.52,-.94,;-2.52,-2.48,;-3.85,-3.26,;-3.4,-2.06,;-4.46,-1.34,;-3.85,-.17,;-5.18,-.94,;-5.18,-2.48,;-1.17,1.35,;.19,2.09,;-.09,3.6,;.85,4.83,;.26,6.25,;-1.28,6.46,;-2.21,5.23,;-1.63,3.81,;-2.29,2.42,)|
BDBM50149143 C(Cc1cc2ccccc2s1)C1CN2CCC1CC2 |(-1.35,1.7,;-.02,.93,;1.31,1.7,;2.75,1.14,;3.72,2.33,;5.26,2.4,;5.96,3.77,;5.12,5.08,;3.58,4.99,;2.88,3.63,;1.38,3.24,;-2.68,.93,;-2.68,-.61,;-4.01,-1.36,;-5.34,-.61,;-5.34,.93,;-4.01,1.72,;-4.64,.55,;-3.59,-.17,)|
BDBM50149145 C(OC1CN2CCC1CC2)c1cc2ccccc2s1 |(1.22,.88,;-.11,1.65,;-1.44,.88,;-1.44,-.66,;-2.77,-1.42,;-2.33,-.22,;-3.38,.49,;-2.77,1.66,;-4.1,.88,;-4.1,-.66,;2.57,1.65,;3.97,1.02,;4.99,2.15,;6.53,2.14,;7.31,3.47,;6.54,4.82,;5,4.82,;4.23,3.49,;2.73,3.17,)|
BDBM50149146 C(O[C@@H]1CN2CCC1CC2)c1cc2ccccc2s1 |wD:2.1,(.52,2.64,;-.81,3.43,;-2.15,2.66,;-2.15,1.11,;-3.48,.34,;-3.04,1.54,;-4.11,2.26,;-3.48,3.43,;-4.81,2.66,;-4.81,1.11,;1.86,3.41,;3.26,2.78,;4.29,3.92,;5.83,3.9,;6.62,5.24,;5.85,6.59,;4.31,6.59,;3.53,5.26,;2.02,4.95,)|
BDBM50149147 O=C(CC1CN2CCC1CC2)c1cc2ccccc2s1 |(-.02,-.61,;-.02,.93,;-1.35,1.7,;-2.68,.93,;-2.68,-.61,;-4.01,-1.36,;-5.34,-.61,;-5.34,.93,;-4.01,1.72,;-4.64,.55,;-3.59,-.17,;1.31,1.7,;2.75,1.14,;3.72,2.33,;5.26,2.4,;5.96,3.77,;5.12,5.08,;3.58,4.99,;2.88,3.63,;1.38,3.24,)|
BDBM50149148 C(C1CN2CCC1CC2)c1cc2ccccc2s1 |(-1.18,-.17,;-2.52,-.94,;-2.52,-2.48,;-3.85,-3.26,;-5.18,-2.48,;-5.18,-.94,;-3.85,-.17,;-4.46,-1.34,;-3.4,-2.06,;-1.17,1.35,;.19,2.09,;-.09,3.6,;.85,4.83,;.26,6.25,;-1.28,6.46,;-2.21,5.23,;-1.63,3.81,;-2.29,2.42,)|
BDBM50149149 C(OC1CN2CCC1CC2)c1cccc2ccccc12 |(1.22,.88,;-.11,1.65,;-1.44,.88,;-1.44,-.66,;-2.77,-1.43,;-4.11,-.66,;-4.11,.88,;-2.77,1.66,;-3.39,.49,;-2.33,-.22,;2.57,1.65,;2.56,3.18,;3.89,3.95,;5.24,3.17,;5.24,1.63,;6.55,.86,;6.55,-.66,;5.22,-1.43,;3.89,-.66,;3.89,.87,)|
BDBM50149151 C(CC1CN2CCC1CC2)Cc1cc2ccccc2s1 |(-1.31,-.8,;-2.64,-.02,;-3.99,-.78,;-3.99,-2.32,;-5.32,-3.09,;-4.88,-1.89,;-5.94,-1.18,;-5.32,-.01,;-6.66,-.78,;-6.66,-2.32,;.03,-.03,;1.36,-.8,;1.74,-2.29,;3.27,-2.39,;4.22,-3.62,;5.73,-3.41,;6.32,-1.97,;5.39,-.76,;3.84,-.97,;2.67,.02,)|
BDBM50155635 CC(C)O\N=C\[C@@H]1CCCN1C
BDBM50155637 [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]\[#7]=[#6](\[#6])-[#6]
BDBM50155639 C\C=N/OC[C@@H]1CCCN1C
BDBM50155642 CC(C)O\N=C\[C@H]1CCCN1C
BDBM50159165 COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
BDBM50161753 Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |wU:10.10,(-6.01,-2.41,;-4.68,-1.64,;-3.35,-2.41,;-2.01,-1.64,;-2.01,-.08,;-3.35,.69,;-4.68,-.08,;-.68,.69,;-.69,2.23,;.66,-.08,;1.99,.69,;1.98,2.23,;3.25,3,;4.04,1.67,;2.55,1.28,;3.32,-.08,;4.65,.69,;4.65,2.23,)|
BDBM50161764 Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
BDBM50162056 Clc1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50162057 Ic1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50162059 C=Cc1cncc(c1)C1CC2CCC1N2 |THB:6:8:14:12.11|
BDBM50162060 Nc1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50162061 C#Cc1cncc(c1)C1CC2CCC1N2 |THB:6:8:14:12.11|
BDBM50162062 CN1C2CCC1C(C2)c1cncc(I)c1 |TLB:8:6:1:4.3|
BDBM50162063 Fc1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50162064 Brc1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50164943 COc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1 |wU:11.10,18.20,(17.5,4.87,;17.51,3.33,;16.15,2.56,;16.15,1,;14.82,.25,;13.49,1.02,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;14.82,3.33,)|
BDBM50164944 O=S(=O)(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1 |wU:4.3,11.13,(5.75,-.01,;4.22,-.02,;2.69,-.03,;4.22,-1.55,;2.88,-2.33,;1.54,-1.54,;.22,-2.33,;.22,-3.88,;1.54,-4.64,;2.1,-3.65,;.77,-2.88,;2.88,-3.88,;4.22,-4.65,;4.21,-6.2,;2.88,-6.97,;2.88,-8.52,;4.21,-9.29,;5.55,-8.52,;5.55,-6.97,;4.21,1.51,;2.88,2.27,;2.86,3.8,;4.18,4.59,;5.52,3.82,;5.53,2.29,)|
BDBM50164945 O=C(NC1CC1c1ccccc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:13.14,20.24,(8.41,-.89,;8.41,.65,;9.74,1.42,;11.07,.65,;11.83,-.68,;12.61,.65,;13.94,1.42,;13.94,2.94,;15.27,3.71,;16.6,2.93,;16.6,1.39,;15.27,.63,;7.08,1.42,;5.74,.65,;4.41,1.44,;3.62,.11,;4.95,-.66,;4.41,-1.64,;3.09,-.89,;3.09,.65,;5.74,-.89,;7.08,-1.66,;7.07,-3.2,;5.72,-3.95,;5.72,-5.49,;7.07,-6.26,;8.41,-5.49,;8.4,-3.95,)|
BDBM50164946 COc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:10.9,17.19,(17.48,-1.31,;17.5,.23,;16.15,1,;16.15,2.56,;14.82,3.33,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;13.49,1.02,;14.82,.25,)|
BDBM50164947 CN(C)c1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:12.12,19.22,(15.92,4.06,;14.57,4.83,;14.59,6.38,;13.24,4.06,;13.24,2.52,;11.9,1.75,;10.57,2.53,;10.57,4.06,;11.9,4.83,;9.24,1.75,;9.24,.21,;7.9,2.54,;6.55,1.77,;5.22,2.54,;4.45,1.21,;5.78,.44,;5.22,-.55,;3.9,.23,;3.9,1.77,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,)|
BDBM50164948 Brc1ccc(cc1)S(=O)(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:11.11,18.21,(4.18,6.12,;4.18,4.59,;2.86,3.8,;2.88,2.27,;4.21,1.51,;5.53,2.29,;5.52,3.82,;4.22,-.02,;5.75,-.01,;2.69,-.03,;4.22,-1.55,;2.88,-2.33,;1.54,-1.54,;.22,-2.33,;.22,-3.88,;1.54,-4.64,;2.1,-3.65,;.77,-2.88,;2.88,-3.88,;4.22,-4.65,;4.21,-6.2,;2.88,-6.97,;2.88,-8.52,;4.21,-9.29,;5.55,-8.52,;5.55,-6.97,)|
BDBM50164949 Clc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1Cl |wU:9.8,16.18,(16.12,1.3,;14.78,2.07,;13.45,1.3,;12.12,2.07,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;13.45,4.38,;14.78,3.61,;16.12,4.38,)|
BDBM50164950 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccccc2)cc1 |wU:9.8,16.18,(16.85,.86,;15.52,1.63,;14.17,.88,;12.84,1.65,;12.86,3.19,;11.53,3.96,;10.18,3.19,;10.18,1.65,;8.85,3.97,;7.52,3.2,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;7.52,1.66,;8.85,.89,;8.85,-.65,;10.18,-1.41,;10.18,-2.95,;8.85,-3.72,;7.52,-2.95,;7.51,-1.41,;14.19,3.96,;15.52,3.19,)|
BDBM50164951 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)\C=C\c1ccccc1 |wU:3.2,10.12,(6.07,.83,;6.07,2.36,;4.74,3.14,;3.39,2.38,;2.06,3.15,;.73,2.38,;.73,.83,;2.06,.06,;2.62,1.04,;1.28,1.82,;3.39,.83,;4.74,.06,;4.73,-1.49,;3.39,-2.26,;3.39,-3.81,;4.73,-4.57,;6.07,-3.81,;6.06,-2.26,;7.4,3.14,;8.72,2.36,;10.06,3.12,;10.06,4.65,;11.38,5.42,;12.71,4.64,;12.7,3.11,;11.38,2.36,)|
BDBM50164952 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)Nc1ccccc1 |wU:3.2,10.12,(9.15,-.02,;9.15,1.52,;7.82,2.3,;6.49,1.53,;5.16,2.3,;4.37,.97,;5.7,.2,;5.16,-.78,;3.83,-.01,;3.83,1.53,;6.49,-.01,;7.82,-.78,;7.82,-2.32,;6.47,-3.09,;6.47,-4.63,;7.82,-5.4,;9.15,-4.63,;9.15,-3.09,;10.48,2.29,;11.81,1.52,;13.14,2.28,;14.47,1.51,;14.47,-.03,;13.14,-.8,;11.81,-.03,)|
BDBM50164942 O=C(Nc1ccccc1)OC1CN2CCC1CC2 |(7.26,-.24,;7.26,1.3,;8.61,2.07,;9.94,1.28,;11.27,2.05,;12.6,1.28,;12.6,-.26,;11.25,-1.03,;9.92,-.26,;5.93,2.07,;4.6,1.3,;4.6,-.24,;3.27,-1,;1.94,-.24,;1.94,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,)|
BDBM50164606 Brc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(9.64,1.56,;8.17,1.11,;7.65,-.34,;6.1,-.29,;5.67,1.18,;6.94,2.06,;4.22,1.7,;2.95,.82,;1.71,1.77,;1.71,.23,;.38,-.55,;-.94,.23,;-.94,1.77,;.38,2.54,;-.23,1.35,;.87,.72,;2.25,3.22,;3.79,3.17,;4.73,4.39,)|
BDBM50164607 Cc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(11.79,1.56,;10.31,1.11,;9.78,-.33,;8.24,-.29,;7.82,1.18,;9.08,2.05,;6.38,1.7,;5.09,.82,;3.88,1.77,;3.88,.23,;2.55,-.54,;1.22,.23,;1.22,1.77,;2.55,2.54,;1.92,1.35,;3.03,.72,;4.41,3.21,;5.93,3.17,;6.89,4.38,)|
BDBM50164953 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(s1)-c1ccccn1 |wU:3.2,10.12,(9.55,-6.55,;9.55,-5.01,;8.21,-4.24,;6.87,-5.01,;5.54,-4.24,;4.22,-5.01,;4.22,-6.55,;5.54,-7.33,;6.1,-6.34,;4.77,-5.57,;6.87,-6.55,;8.21,-7.33,;8.21,-8.87,;6.87,-9.64,;6.87,-11.18,;8.21,-11.96,;9.55,-11.18,;9.54,-9.64,;10.88,-4.24,;12.35,-4.73,;13.26,-3.47,;12.35,-2.23,;10.88,-2.7,;12.84,-.76,;11.81,.39,;12.28,1.82,;13.8,2.15,;14.82,1.02,;14.36,-.45,)|
BDBM50164954 CC(C)Oc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)c1 |wU:11.11,10.9,(12.81,-6.42,;11.48,-5.65,;10.15,-6.44,;11.46,-4.11,;10.13,-3.36,;8.8,-4.13,;7.47,-3.36,;7.47,-1.82,;8.8,-1.06,;8.8,.48,;7.47,1.25,;7.47,2.79,;8.8,3.56,;10.13,2.79,;10.13,1.25,;11.48,3.56,;12.81,2.78,;12.79,1.24,;14.12,.47,;15.47,1.23,;16.81,.46,;15.47,2.78,;14.14,3.55,;6.14,3.57,;5.37,2.24,;6.7,1.47,;6.14,.49,;4.81,1.25,;4.81,2.79,;10.13,-1.82,)|
BDBM50164955 COc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:10.9,17.19,(17.81,-.05,;16.48,-.82,;15.14,-.03,;13.8,-.8,;12.47,-.03,;12.48,1.52,;11.15,2.29,;9.81,1.52,;9.81,-.02,;8.48,2.3,;7.15,1.53,;5.82,2.3,;5.04,.97,;6.37,.2,;5.82,-.78,;4.49,-.01,;4.49,1.53,;7.15,-.01,;8.48,-.78,;8.48,-2.32,;7.14,-3.09,;7.14,-4.63,;8.48,-5.4,;9.81,-4.63,;9.81,-3.09,;13.81,2.28,;15.14,1.51,)|
BDBM50164956 CSc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:10.9,17.19,(17.45,2.05,;16.12,1.28,;14.78,2.07,;14.78,3.61,;13.45,4.38,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;12.12,2.07,;13.45,1.3,)|
BDBM50164957 COc1ccccc1NC(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:12.12,19.22,(13.49,5.64,;14.84,4.87,;14.82,3.33,;16.15,2.56,;16.15,1,;14.82,.25,;13.49,1.02,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164958 CS(=O)(=O)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 |wU:9.8,10.10,(8.83,-6.8,;8.84,-5.26,;10.38,-5.27,;7.3,-5.26,;8.85,-3.72,;7.52,-2.95,;7.51,-1.41,;8.85,-.65,;8.85,.89,;7.52,1.66,;7.52,3.2,;8.85,3.97,;10.18,3.19,;10.18,1.65,;11.53,3.96,;12.86,3.19,;14.19,3.96,;15.52,3.19,;15.52,1.63,;16.85,.86,;14.17,.88,;12.84,1.65,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;10.18,-1.41,;10.18,-2.95,)|
BDBM50164609 O=C1OC2(CN1c1ccccc1)CN1CCC2CC1 |(.4,3.63,;-.55,2.42,;-2.08,2.45,;-2.61,1,;-1.39,.06,;-.11,.95,;1.42,.96,;2.17,2.3,;3.7,2.33,;4.49,1,;3.74,-.33,;2.2,-.36,;-2.61,-.54,;-3.94,-1.29,;-3.46,-.05,;-4.57,.6,;-3.94,1.79,;-5.27,1,;-5.27,-.54,)|
BDBM50164611 CCc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:9.19,(12.9,.48,;11.79,1.56,;10.31,1.11,;9.78,-.33,;8.24,-.29,;7.82,1.18,;9.08,2.05,;6.38,1.7,;5.09,.82,;3.88,1.77,;3.88,.23,;2.55,-.54,;1.22,.23,;1.22,1.77,;2.55,2.54,;1.92,1.35,;3.03,.72,;4.41,3.21,;5.93,3.17,;6.89,4.38,)|
BDBM50164612 O=C1O[C@@]2(CN1c1cccs1)CN1CCC2CC1 |wU:3.2,(.41,3.64,;-.55,2.43,;-2.08,2.46,;-2.61,1.01,;-1.4,.06,;-.11,.95,;1.43,.96,;1.9,-.5,;3.45,-.5,;3.93,.96,;2.68,1.87,;-2.61,-.54,;-3.95,-1.3,;-3.46,-.05,;-4.58,.6,;-3.95,1.79,;-5.28,1.01,;-5.28,-.54,)|
BDBM50164613 O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
BDBM50164617 O=C1O[C@@]2(CN1c1ccccn1)CN1CCC2CC1 |wU:3.2,(3.94,7.11,;3,5.89,;1.46,5.94,;.92,4.49,;2.15,3.55,;3.42,4.41,;4.97,4.44,;5.76,3.1,;7.29,3.13,;8.05,4.49,;7.25,5.8,;5.72,5.77,;.92,2.94,;-.41,2.17,;-1.73,2.94,;-1.73,4.49,;-.41,5.26,;-1.03,4.06,;.08,3.43,)|
BDBM50164618 Clc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(9.64,1.56,;8.17,1.11,;7.65,-.34,;6.1,-.29,;5.67,1.18,;6.94,2.06,;4.22,1.7,;2.95,.82,;1.71,1.77,;1.71,.23,;.38,-.55,;-.94,.23,;-.94,1.77,;.38,2.54,;-.23,1.35,;.87,.72,;2.25,3.22,;3.79,3.17,;4.73,4.39,)|
BDBM50164960 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccsc1 |wU:3.2,10.12,(3.62,-.33,;3.62,1.22,;2.29,2,;.94,1.23,;-.39,2,;-1.16,.67,;.17,-.1,;-.39,-1.08,;-1.71,-.31,;-1.71,1.23,;.94,-.31,;2.29,-1.08,;2.28,-2.63,;.94,-3.4,;.94,-4.94,;2.28,-5.71,;3.62,-4.94,;3.61,-3.4,;4.96,1.99,;6.43,1.51,;7.33,2.76,;6.43,4.01,;4.96,3.55,)|
BDBM50164961 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccco2)cc1 |wU:9.8,16.18,(17.55,-2.27,;16.22,-1.5,;14.87,-2.27,;13.54,-1.5,;13.56,.04,;12.23,.82,;10.88,.05,;10.88,-1.49,;9.55,.83,;8.22,.06,;6.89,.83,;6.11,-.5,;7.44,-1.27,;6.89,-2.25,;5.56,-1.48,;5.56,.06,;8.22,-1.48,;9.55,-2.25,;9.55,-3.79,;10.8,-4.69,;10.32,-6.14,;8.78,-6.14,;8.31,-4.69,;14.89,.81,;16.22,.04,)|
BDBM50164962 Fc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:9.8,16.18,(16.12,1.3,;14.78,2.07,;13.45,1.3,;12.12,2.07,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;13.45,4.38,;14.78,3.61,)|
BDBM50164963 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:9.8,16.18,(13.94,-1.03,;12.6,-.26,;12.6,1.28,;11.27,2.05,;9.94,1.28,;8.61,2.07,;7.26,1.3,;7.26,-.24,;5.93,2.07,;4.6,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,;3.27,-1,;1.94,-.24,;1.94,1.3,;4.6,-.24,;5.93,-1.01,;5.93,-2.55,;4.6,-3.31,;4.6,-4.85,;5.93,-5.62,;7.26,-4.85,;7.26,-3.31,;9.92,-.26,;11.25,-1.03,)|
BDBM50164619 O=C1O[C@@]2(CN1c1ccc(s1)C#N)CN1CCC2CC1 |wU:3.2,(4.73,4.39,;3.79,3.17,;2.25,3.22,;1.71,1.77,;2.95,.82,;4.22,1.7,;5.67,1.18,;6.1,-.29,;7.65,-.34,;8.17,1.11,;6.94,2.06,;9.64,1.54,;11.13,1.98,;1.71,.23,;.38,-.55,;-.94,.23,;-.94,1.77,;.38,2.54,;-.23,1.35,;.87,.72,)|
BDBM50164620 Cc1csc(c1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(10.66,-1.61,;9.78,-.33,;10.31,1.11,;9.08,2.05,;7.82,1.18,;8.24,-.29,;6.38,1.7,;5.09,.82,;3.88,1.77,;3.88,.23,;2.55,-.54,;1.22,.23,;1.22,1.77,;2.55,2.54,;1.92,1.35,;3.03,.72,;4.41,3.21,;5.93,3.17,;6.89,4.38,)|
BDBM50164623 Cc1ccsc1N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(7.31,-1.52,;8.24,-.29,;9.78,-.33,;10.31,1.11,;9.08,2.05,;7.82,1.18,;6.38,1.7,;5.09,.82,;3.88,1.77,;3.88,.23,;2.55,-.54,;1.22,.23,;1.22,1.77,;2.55,2.54,;1.92,1.35,;3.03,.72,;4.41,3.21,;5.93,3.17,;6.89,4.38,)|
BDBM50164625 Cc1cc(sc1C)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:9.19,(10.66,-1.61,;9.78,-.33,;8.24,-.29,;7.82,1.18,;9.08,2.05,;10.31,1.11,;11.79,1.56,;6.38,1.7,;5.09,.82,;3.88,1.77,;3.88,.23,;2.55,-.54,;1.22,.23,;1.22,1.77,;2.55,2.54,;1.92,1.35,;3.03,.72,;4.41,3.21,;5.93,3.17,;6.89,4.38,)|
BDBM50164626 O=C1O[C@@]2(CN1c1ccsc1)CN1CCC2CC1 |wU:3.2,(6.14,3.83,;5.19,2.61,;3.66,2.65,;3.13,1.21,;4.35,.27,;5.63,1.14,;7.16,1.16,;7.64,-.29,;9.18,-.29,;9.66,1.16,;8.41,2.07,;3.13,-.33,;1.8,-1.1,;2.29,.16,;1.17,.79,;1.8,1.98,;.47,1.21,;.47,-.33,)|
BDBM50164895 Brc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1 |wU:10.9,17.19,(17.5,3.33,;16.15,2.56,;16.15,1,;14.82,.25,;13.49,1.02,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;14.82,3.33,)|
BDBM50164896 O=C(NC1CC1c1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:13.14,20.24,(10.83,1.02,;10.83,2.56,;12.16,3.33,;13.49,2.56,;14.26,1.23,;15.03,2.56,;16.36,3.33,;16.36,4.85,;17.69,5.64,;19.02,4.85,;19.02,3.31,;17.69,2.54,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164897 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cc3ccccc3o2)cc1 |wU:16.18,9.8,(17.54,2.63,;16.19,3.41,;14.86,2.63,;13.52,3.41,;13.52,4.95,;12.19,5.73,;10.86,4.96,;10.86,3.41,;9.52,5.74,;8.18,4.97,;6.85,5.74,;6.06,4.41,;7.4,3.64,;6.85,2.66,;5.53,3.43,;5.53,4.97,;8.18,3.43,;9.52,2.66,;9.52,1.11,;10.76,.21,;10.29,-1.25,;11.06,-2.58,;10.3,-3.91,;8.75,-3.91,;7.98,-2.58,;8.74,-1.25,;8.26,.21,;14.86,5.72,;16.19,4.95,)|
BDBM50164898 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(Sc2ccccc2)cc1 |wU:3.2,10.12,(10.48,-1.13,;10.48,.41,;9.15,1.18,;7.8,.41,;6.47,1.19,;5.16,.41,;5.16,-1.13,;6.47,-1.89,;7.03,-.91,;5.7,-.14,;7.8,-1.13,;9.15,-1.9,;9.13,-3.44,;7.8,-4.2,;7.8,-5.74,;9.13,-6.51,;10.48,-5.74,;10.46,-4.2,;11.81,1.18,;11.81,2.71,;13.14,3.48,;14.48,2.7,;15.81,3.47,;17.15,2.7,;18.47,3.47,;19.8,2.71,;19.81,1.16,;18.47,.39,;17.14,1.16,;14.48,1.16,;13.14,.4,)|
BDBM50164899 Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:9.9,16.19,(12.83,1.4,;12.35,-.05,;13.24,-1.31,;12.35,-2.57,;10.88,-2.08,;10.88,-.54,;9.55,-2.85,;9.55,-4.39,;8.22,-2.08,;6.87,-2.85,;5.54,-2.06,;4.77,-3.39,;6.1,-4.16,;5.54,-5.14,;4.23,-4.39,;4.23,-2.85,;6.87,-4.39,;8.22,-5.16,;8.2,-6.7,;6.87,-7.45,;6.87,-8.99,;8.2,-9.76,;9.55,-8.99,;9.53,-7.45,)|
BDBM50164900 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1 |wU:3.2,10.12,(9.24,.21,;9.24,1.75,;7.9,2.54,;6.55,1.77,;5.22,2.54,;4.45,1.21,;5.78,.44,;5.22,-.55,;3.9,.23,;3.9,1.77,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,;10.57,2.53,;10.57,4.06,;11.9,4.83,;13.24,4.06,;13.24,2.52,;11.9,1.75,)|
BDBM50164959 Brc1ccc(NC(=O)OC2CN3CCC2CC3)cc1 |(13.94,-1.03,;12.6,-.26,;11.25,-1.03,;9.92,-.26,;9.94,1.28,;8.61,2.07,;7.26,1.3,;7.26,-.24,;5.93,2.07,;4.6,1.3,;4.6,-.24,;3.27,-1,;1.94,-.24,;1.94,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,;11.27,2.05,;12.6,1.28,)|
BDBM50164901 O=C(Nc1ccc(cc1)-c1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:16.17,23.27,(10.83,1.02,;10.83,2.56,;12.16,3.33,;13.49,2.56,;13.49,1.02,;14.82,.25,;16.15,1,;16.15,2.56,;14.82,3.33,;17.48,.23,;18.81,1,;20.14,.25,;20.16,-1.31,;18.81,-2.08,;17.48,-1.31,;9.5,3.34,;8.17,2.57,;6.84,3.35,;5.51,2.57,;5.51,1.03,;6.84,.27,;7.38,1.25,;6.05,2.02,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164902 O=C(NCc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:11.11,18.21,(10.83,1.02,;10.83,2.56,;12.16,3.33,;13.49,2.56,;14.84,3.33,;14.82,4.85,;16.15,5.64,;17.51,4.85,;17.5,3.31,;16.15,2.54,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164903 Brc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:9.8,16.18,(17.5,.23,;16.15,1,;14.82,.25,;13.49,1.02,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;14.82,3.33,;16.15,2.56,)|
BDBM50164904 COc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c(OC)c1 |wU:10.9,17.19,(17.81,-.05,;16.48,-.82,;15.14,-.03,;13.8,-.8,;12.47,-.03,;12.48,1.52,;11.15,2.29,;9.81,1.52,;9.81,-.02,;8.48,2.3,;7.15,1.53,;5.82,2.3,;5.04,.97,;6.37,.2,;5.82,-.78,;4.49,-.01,;4.49,1.53,;7.15,-.01,;8.48,-.78,;8.48,-2.32,;7.14,-3.09,;7.14,-4.63,;8.48,-5.4,;9.81,-4.63,;9.81,-3.09,;13.81,2.28,;13.82,3.82,;12.48,4.59,;15.14,1.51,)|
BDBM50164905 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)Nc1cccc(c1)C#N |wU:3.2,10.12,(9.46,2.08,;9.46,3.62,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.14,3.63,;4.14,2.09,;5.46,1.32,;6,2.3,;4.67,3.07,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;10.79,4.39,;12.12,3.62,;12.12,2.07,;13.45,1.3,;14.78,2.07,;14.78,3.61,;13.45,4.38,;16.12,4.38,;17.45,5.15,)|
BDBM50164906 O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:10.10,17.20,(7.26,-.24,;7.26,1.3,;8.61,2.07,;9.94,1.28,;9.92,-.26,;11.25,-1.03,;12.6,-.26,;12.6,1.28,;11.27,2.05,;5.93,2.07,;4.6,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,;3.27,-1,;1.94,-.24,;1.94,1.3,;4.6,-.24,;5.93,-1.01,;5.93,-2.55,;4.6,-3.31,;4.6,-4.85,;5.93,-5.62,;7.26,-4.85,;7.26,-3.31,)|
BDBM50164907 Brc1cc(cs1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:9.9,16.19,(10.46,1.7,;8.92,1.7,;8.03,.44,;6.56,.93,;6.56,2.47,;8.03,2.93,;5.23,.16,;5.23,-1.38,;3.9,.93,;2.55,.16,;1.22,.93,;.45,-.4,;1.78,-1.17,;1.22,-2.15,;-.09,-1.38,;-.09,.16,;2.55,-1.38,;3.9,-2.15,;3.88,-3.69,;2.55,-4.46,;2.55,-6,;3.88,-6.77,;5.23,-6,;5.21,-4.46,)|
BDBM50164908 Brc1ccc(CNC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:10.9,17.19,(16.41,3.7,;15.08,2.93,;13.74,3.7,;12.41,2.93,;12.41,1.42,;11.07,.65,;9.74,1.42,;8.41,.65,;8.41,-.89,;7.08,1.42,;5.74,.65,;4.41,1.44,;3.62,.11,;4.95,-.66,;4.41,-1.64,;3.09,-.89,;3.09,.65,;5.74,-.89,;7.08,-1.66,;7.07,-3.2,;5.72,-3.95,;5.72,-5.49,;7.07,-6.26,;8.41,-5.49,;8.4,-3.95,;13.74,.62,;15.08,1.39,)|
BDBM50164909 C\C(=C/C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1 |wU:6.5,13.15,(8.72,.83,;8.72,2.36,;7.4,3.14,;6.07,2.36,;6.07,.83,;4.74,3.14,;3.39,2.38,;2.06,3.15,;1.28,1.82,;2.62,1.04,;2.06,.06,;.73,.83,;.73,2.38,;3.39,.83,;4.74,.06,;4.73,-1.49,;3.39,-2.26,;3.39,-3.81,;4.73,-4.57,;6.07,-3.81,;6.06,-2.26,;10.06,3.12,;11.38,2.36,;12.7,3.11,;12.71,4.64,;11.38,5.42,;10.06,4.65,)|
BDBM50164910 CN(C)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 |wU:9.9,8.7,(7.51,-6.03,;8.84,-5.26,;10.18,-6.03,;8.85,-3.72,;10.18,-2.95,;10.18,-1.41,;8.85,-.65,;8.85,.89,;7.52,1.66,;7.52,3.2,;8.85,3.97,;10.18,3.19,;10.18,1.65,;11.53,3.96,;12.86,3.19,;12.84,1.65,;14.17,.88,;15.52,1.63,;16.85,.86,;15.52,3.19,;14.19,3.96,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;7.51,-1.41,;7.52,-2.95,)|
BDBM50164911 Fc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:10.10,17.20,(14.57,4.83,;13.24,4.06,;11.9,4.83,;10.57,4.06,;10.57,2.53,;11.9,1.75,;13.24,2.52,;9.24,1.75,;9.24,.21,;7.9,2.54,;6.55,1.77,;5.22,2.54,;4.45,1.21,;5.78,.44,;5.22,-.55,;3.9,.23,;3.9,1.77,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,)|
BDBM50164912 COc1ccncc1C[C@@H]1[C@H](OC(=O)Nc2ccc(Br)cc2)C2CCN1CC2 |wU:9.9,10.11,(17.76,-4.14,;16.43,-3.38,;15.08,-4.15,;15.1,-5.69,;13.75,-6.46,;12.42,-5.69,;12.42,-4.15,;13.75,-3.39,;13.77,-1.85,;12.42,-1.08,;12.42,.46,;13.77,1.23,;15.1,.46,;15.1,-1.08,;16.44,1.23,;17.77,.44,;19.1,1.21,;20.43,.44,;20.43,-1.1,;21.76,-1.87,;19.09,-1.87,;17.76,-1.1,;11.09,1.24,;10.32,-.09,;11.65,-.86,;11.09,-1.84,;9.78,-1.08,;9.78,.46,)|
BDBM50164913 Brc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:10.10,17.20,(14.57,4.83,;13.24,4.06,;11.9,4.83,;10.57,4.06,;10.57,2.53,;11.9,1.75,;13.24,2.52,;9.24,1.75,;9.24,.21,;7.9,2.54,;6.55,1.77,;5.22,2.54,;4.45,1.21,;5.78,.44,;5.22,-.55,;3.9,.23,;3.9,1.77,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,)|
BDBM50164914 Brc1cccc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:10.10,17.20,(11.9,6.38,;11.9,4.83,;13.24,4.06,;13.24,2.52,;11.9,1.75,;10.57,2.53,;10.57,4.06,;9.24,1.75,;9.24,.21,;7.9,2.54,;6.55,1.77,;5.22,2.54,;3.9,1.77,;3.9,.23,;5.22,-.55,;5.78,.44,;4.45,1.21,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,)|
BDBM50164915 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cnccc2Oc2ccccc2)cc1 |wU:16.18,9.8,(21.76,-1.87,;20.43,-1.1,;19.09,-1.87,;17.76,-1.1,;17.77,.44,;16.44,1.23,;15.1,.46,;15.1,-1.08,;13.77,1.23,;12.42,.46,;11.09,1.24,;9.78,.46,;9.78,-1.08,;11.09,-1.84,;11.65,-.86,;10.32,-.09,;12.42,-1.08,;13.77,-1.85,;13.75,-3.39,;12.42,-4.15,;12.42,-5.69,;13.75,-6.46,;15.1,-5.69,;15.08,-4.15,;16.43,-3.38,;17.76,-4.14,;19.09,-3.37,;20.42,-4.13,;20.43,-5.68,;19.1,-6.45,;17.76,-5.68,;19.1,1.21,;20.43,.44,)|
BDBM50164916 Cn1cccc1C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:9.9,16.19,(3.7,4.43,;4.96,3.55,;6.43,4.01,;7.33,2.76,;6.43,1.51,;4.96,1.99,;3.62,1.22,;3.62,-.33,;2.29,2,;.94,1.23,;-.39,2,;-1.16,.67,;.17,-.1,;-.39,-1.08,;-1.71,-.31,;-1.71,1.23,;.94,-.31,;2.29,-1.08,;2.28,-2.63,;.94,-3.4,;.94,-4.94,;2.28,-5.71,;3.62,-4.94,;3.61,-3.4,)|
BDBM50164917 Fc1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 |wU:7.7,6.5,(8.84,-5.26,;8.85,-3.72,;10.18,-2.95,;10.18,-1.41,;8.85,-.65,;8.85,.89,;7.52,1.66,;7.52,3.2,;8.85,3.97,;10.18,3.19,;10.18,1.65,;11.53,3.96,;12.86,3.19,;14.19,3.96,;15.52,3.19,;15.52,1.63,;16.85,.86,;14.17,.88,;12.84,1.65,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;7.51,-1.41,;7.52,-2.95,)|
BDBM50164918 COc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)c1 |wU:9.9,8.7,(11.48,-5.65,;11.46,-4.11,;10.13,-3.36,;8.8,-4.13,;7.47,-3.36,;7.47,-1.82,;8.8,-1.06,;8.8,.48,;7.47,1.25,;7.47,2.79,;8.8,3.56,;10.13,2.79,;10.13,1.25,;11.48,3.56,;12.81,2.78,;12.79,1.24,;14.12,.47,;15.47,1.23,;16.81,.46,;15.47,2.78,;14.14,3.55,;6.14,3.57,;4.81,2.79,;4.81,1.25,;6.14,.49,;6.7,1.47,;5.37,2.24,;10.13,-1.82,)|
BDBM50164919 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)Nc1ccc(Oc2ccccc2)cc1 |wU:3.2,10.12,(9.46,2.08,;9.46,3.62,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;10.79,4.39,;12.12,3.62,;12.12,2.07,;13.45,1.3,;14.78,2.07,;16.12,1.28,;17.45,2.05,;17.45,3.59,;18.78,4.36,;20.12,3.59,;20.12,2.05,;18.78,1.28,;14.78,3.61,;13.45,4.38,)|
BDBM50164920 COc1ccc(cc1)S(=O)(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:12.12,19.22,(2.84,6.88,;4.18,6.12,;4.18,4.59,;2.86,3.8,;2.88,2.27,;4.21,1.51,;5.53,2.29,;5.52,3.82,;4.22,-.02,;5.75,-.01,;2.69,-.03,;4.22,-1.55,;2.88,-2.33,;1.54,-1.54,;.22,-2.33,;.22,-3.88,;1.54,-4.64,;2.1,-3.65,;.77,-2.88,;2.88,-3.88,;4.22,-4.65,;4.21,-6.2,;2.88,-6.97,;2.88,-8.52,;4.21,-9.29,;5.55,-8.52,;5.55,-6.97,)|
BDBM50164921 Cn1cc(C(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c2ccccc12 |wU:7.6,14.16,(8.86,4.18,;8.23,2.76,;6.73,2.45,;6.57,.93,;5.24,.16,;5.24,-1.39,;3.91,.93,;2.56,.16,;1.22,.94,;.45,-.4,;1.79,-1.17,;1.22,-2.15,;-.09,-1.39,;-.09,.16,;2.56,-1.39,;3.91,-2.16,;3.89,-3.7,;2.56,-4.47,;2.56,-6.01,;3.89,-6.78,;5.24,-6.01,;5.22,-4.47,;7.97,.3,;8.43,-1.15,;9.92,-1.48,;10.95,-.34,;10.48,1.11,;9,1.43,)|
BDBM50164922 FC(F)(F)c1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1 |wU:13.12,20.22,(17.45,5.17,;16.12,4.38,;16.89,3.05,;15.34,5.71,;14.78,3.61,;14.78,2.07,;13.45,1.3,;12.12,2.07,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;13.45,4.38,)|
BDBM50164923 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1c[nH]c2ccccc12 |wU:3.2,10.12,(5.24,-1.39,;5.24,.16,;3.91,.93,;2.56,.16,;1.22,.94,;.45,-.4,;1.79,-1.17,;1.22,-2.15,;-.09,-1.39,;-.09,.16,;2.56,-1.39,;3.91,-2.16,;3.89,-3.7,;2.56,-4.47,;2.56,-6.01,;3.89,-6.78,;5.24,-6.01,;5.22,-4.47,;6.57,.93,;6.73,2.45,;8.23,2.76,;9,1.43,;10.48,1.11,;10.95,-.34,;9.92,-1.48,;8.43,-1.15,;7.97,.3,)|
BDBM50164924 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1 |wU:3.2,10.12,(5.23,-1.38,;5.23,.16,;3.9,.93,;2.55,.16,;1.22,.93,;.45,-.4,;1.78,-1.17,;1.22,-2.15,;-.09,-1.38,;-.09,.16,;2.55,-1.38,;3.9,-2.15,;3.88,-3.69,;2.55,-4.46,;2.55,-6,;3.88,-6.77,;5.23,-6,;5.21,-4.46,;6.56,.93,;8.03,.44,;8.94,1.7,;10.46,1.86,;11.08,3.27,;10.17,4.52,;8.64,4.36,;8.03,2.94,;6.56,2.47,)|
BDBM50164925 Oc1c(ccc2ccccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:14.15,21.25,(10.27,6.38,;10.27,7.91,;8.96,8.68,;8.96,10.2,;10.27,10.97,;11.62,10.2,;12.94,10.97,;14.27,10.2,;14.27,8.66,;12.94,7.89,;11.61,8.67,;7.63,7.91,;7.63,6.38,;6.3,8.7,;4.96,7.91,;3.62,8.71,;2.3,7.91,;2.3,6.4,;3.62,5.63,;4.17,6.61,;2.84,7.38,;4.96,6.4,;6.3,5.61,;6.29,4.07,;4.94,3.31,;4.94,1.77,;6.29,1,;7.63,1.77,;7.62,3.31,)|
BDBM50164926 COc1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 |wU:8.8,7.6,(10.17,-6.03,;8.84,-5.26,;8.85,-3.72,;7.52,-2.95,;7.51,-1.41,;8.85,-.65,;8.85,.89,;7.52,1.66,;7.52,3.2,;8.85,3.97,;10.18,3.19,;10.18,1.65,;11.53,3.96,;12.86,3.19,;14.19,3.96,;15.52,3.19,;15.52,1.63,;16.85,.86,;14.17,.88,;12.84,1.65,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;10.18,-1.41,;10.18,-2.95,)|
BDBM50164927 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccsc2)cc1 |wU:9.8,16.18,(17.59,-2.28,;16.25,-1.5,;14.9,-2.28,;13.57,-1.5,;13.58,.04,;12.25,.82,;10.9,.05,;10.9,-1.5,;9.57,.83,;8.24,.06,;6.9,.83,;6.13,-.5,;7.46,-1.27,;6.9,-2.25,;5.57,-1.48,;5.57,.06,;8.24,-1.48,;9.57,-2.25,;9.57,-3.8,;10.82,-4.7,;10.34,-6.16,;8.8,-6.16,;8.32,-4.7,;14.92,.81,;16.25,.04,)|
BDBM50164928 Fc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:9.8,16.18,(17.5,.23,;16.15,1,;16.15,2.56,;14.82,3.33,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;13.49,1.02,;14.82,.25,)|
BDBM50164929 O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:17.18,24.28,(10.83,1.02,;10.83,2.56,;12.16,3.33,;13.49,2.56,;14.82,3.33,;16.15,2.56,;16.15,1,;17.5,.23,;17.48,-1.31,;18.81,-2.06,;18.81,-3.6,;17.48,-4.39,;16.15,-3.6,;16.15,-2.06,;14.82,.25,;13.49,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164930 C\C(=C/c1ccccc1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:12.12,19.22,(7.42,4.67,;7.4,3.14,;8.72,2.36,;10.06,3.12,;11.38,2.36,;12.7,3.11,;12.71,4.64,;11.38,5.42,;10.06,4.65,;6.07,2.36,;6.07,.83,;4.74,3.14,;3.39,2.38,;2.06,3.15,;.73,2.38,;.73,.83,;2.06,.06,;2.62,1.04,;1.28,1.82,;3.39,.83,;4.74,.06,;4.73,-1.49,;3.39,-2.26,;3.39,-3.81,;4.73,-4.57,;6.07,-3.81,;6.06,-2.26,)|
BDBM50164931 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cncnc2)cc1 |wU:9.8,16.18,(16.8,-.4,;15.45,.35,;15.45,1.91,;14.12,2.68,;12.79,1.91,;11.46,2.68,;10.13,1.91,;10.13,.37,;8.8,2.68,;7.47,1.91,;6.14,2.7,;4.81,1.91,;4.81,.37,;6.14,-.38,;6.68,.6,;5.35,1.37,;7.47,.37,;8.8,-.4,;8.8,-1.94,;10.13,-2.69,;10.13,-4.23,;8.8,-5,;7.45,-4.23,;7.45,-2.69,;12.79,.37,;14.12,-.4,)|
BDBM50164932 O=C(Nc1ccc(Sc2ccccc2)cc1)OC1CN2CCC1CC2 |(7.26,-.24,;7.26,1.3,;8.61,2.07,;9.94,1.28,;9.92,-.26,;11.25,-1.03,;12.6,-.26,;13.94,-1.03,;13.93,-2.57,;15.26,-3.34,;15.27,-4.88,;13.93,-5.65,;12.58,-4.88,;12.6,-3.34,;12.6,1.28,;11.27,2.05,;5.93,2.07,;4.6,1.3,;4.6,-.24,;3.27,-1,;3.83,-.02,;2.5,.75,;3.27,2.08,;1.94,1.3,;1.94,-.24,)|
BDBM50164933 O=S(=O)(Cc1ccccc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:11.11,18.21,(5.48,-.73,;3.95,-.74,;2.41,-.75,;3.95,.79,;5.28,1.56,;5.27,3.08,;6.59,3.85,;7.93,3.08,;7.93,1.55,;6.59,.78,;3.95,-2.28,;2.61,-3.05,;1.26,-2.26,;-.06,-3.05,;-.06,-4.6,;1.26,-5.36,;1.82,-4.37,;.49,-3.61,;2.61,-4.6,;3.95,-5.37,;3.93,-6.93,;2.6,-7.69,;2.6,-9.24,;3.93,-10.02,;5.28,-9.24,;5.28,-7.69,)|
BDBM50164934 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cn2ccnc2)cc1 |wU:9.8,16.18,(17.32,1.56,;15.98,2.33,;14.64,1.56,;13.31,2.33,;13.32,3.89,;11.99,4.66,;10.65,3.89,;10.65,2.35,;9.32,4.66,;7.99,3.89,;6.66,4.67,;5.88,3.34,;7.21,2.57,;6.66,1.59,;5.33,2.35,;5.33,3.89,;7.99,2.35,;9.32,1.58,;9.32,.04,;10.57,-.85,;10.09,-2.32,;8.55,-2.32,;8.07,-.85,;14.65,4.64,;15.98,3.89,)|
BDBM50164935 Fc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1 |wU:10.9,17.19,(16.12,4.38,;14.78,3.61,;14.78,2.07,;13.45,1.3,;12.12,2.07,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;13.45,4.38,)|
BDBM50164936 NC(=O)Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:14.14,21.24,(6.54,5.42,;5.21,6.19,;5.2,7.7,;3.9,5.4,;3.91,3.87,;2.58,3.08,;2.6,1.55,;3.93,.79,;5.25,1.57,;5.24,3.1,;3.94,-.74,;5.48,-.73,;2.41,-.75,;3.94,-2.27,;2.61,-3.05,;1.26,-2.26,;-.06,-3.05,;-.06,-4.59,;1.26,-5.36,;1.82,-4.37,;.49,-3.6,;2.61,-4.59,;3.94,-5.37,;3.93,-6.92,;2.6,-7.69,;2.6,-9.23,;3.93,-10.01,;5.28,-9.23,;5.28,-7.69,)|
BDBM50164937 O=C(Nc1ccc(Sc2ccccc2)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:17.18,24.28,(7.26,-.24,;7.26,1.3,;8.61,2.07,;9.94,1.28,;11.27,2.05,;12.6,1.28,;12.6,-.26,;13.94,-1.03,;13.93,-2.57,;15.26,-3.34,;15.27,-4.88,;13.93,-5.65,;12.58,-4.88,;12.6,-3.34,;11.25,-1.03,;9.92,-.26,;5.93,2.07,;4.6,1.3,;3.27,2.08,;1.94,1.3,;1.94,-.24,;3.27,-1,;3.83,-.02,;2.5,.75,;4.6,-.24,;5.93,-1.01,;5.93,-2.55,;4.6,-3.31,;4.6,-4.85,;5.93,-5.62,;7.26,-4.85,;7.26,-3.31,)|
BDBM50164938 CN(C)c1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:11.10,18.20,(16.11,-.24,;16.12,1.3,;17.45,2.07,;14.78,2.07,;14.78,3.61,;13.45,4.38,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;12.12,2.07,;13.45,1.3,)|
BDBM50164939 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccccn2)cc1 |wU:9.8,16.18,(16.81,.46,;15.47,1.23,;15.47,2.78,;14.14,3.55,;12.81,2.78,;11.48,3.56,;10.13,2.79,;10.13,1.25,;8.8,3.56,;7.47,2.79,;6.14,3.57,;5.37,2.24,;6.7,1.47,;6.14,.49,;4.81,1.25,;4.81,2.79,;7.47,1.25,;8.8,.48,;8.8,-1.06,;7.47,-1.82,;7.47,-3.36,;8.8,-4.13,;10.13,-3.36,;10.13,-1.82,;12.79,1.24,;14.12,.47,)|
BDBM50164940 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)Nc1ccc(cc1)-c1ccccc1 |wU:3.2,10.12,(9.46,2.08,;9.46,3.62,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.14,3.63,;4.14,2.09,;5.46,1.32,;6,2.3,;4.67,3.07,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;10.79,4.39,;12.12,3.62,;13.45,4.38,;14.78,3.61,;14.78,2.07,;13.45,1.3,;12.12,2.07,;16.11,1.3,;17.44,2.07,;18.77,1.3,;18.78,-.24,;17.44,-1.01,;16.11,-.24,)|
BDBM50164941 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cnc3ccccc3c2)cc1 |wU:9.8,16.18,(16.8,-.65,;15.45,.12,;15.45,1.67,;14.12,2.44,;12.79,1.67,;11.46,2.44,;10.13,1.67,;10.13,.13,;8.8,2.45,;7.47,1.68,;6.14,2.47,;5.35,1.14,;6.68,.37,;6.14,-.61,;4.81,.14,;4.81,1.68,;7.47,.14,;8.8,-.63,;8.8,-2.17,;10.13,-2.92,;10.13,-4.46,;8.8,-5.23,;8.8,-6.77,;7.47,-7.54,;6.14,-6.77,;6.14,-5.23,;7.47,-4.46,;7.45,-2.92,;12.79,.13,;14.12,-.64,)|
BDBM50164621 O=C1O[C@@]2(CN1c1ccc3ccccc3c1)CN1CCC2CC1 |wU:3.2,(2.22,3.45,;1.27,2.24,;-.27,2.28,;-.8,.83,;.43,-.12,;1.71,.76,;3.25,.79,;3.98,2.12,;5.53,2.14,;6.32,.81,;7.86,.83,;8.64,-.49,;7.89,-1.83,;6.34,-1.86,;5.56,-.52,;4.03,-.55,;-.8,-.71,;-2.13,-1.48,;-3.45,-.71,;-3.45,.83,;-2.13,1.61,;-2.75,.41,;-1.65,-.22,)|
BDBM50164622 O=C1O[C@@]2(CN1c1cc3ccccc3s1)CN1CCC2CC1 |wU:3.2,(3.96,6.36,;3,5.13,;1.47,5.16,;.94,3.71,;2.16,2.78,;3.45,3.67,;4.99,3.67,;5.91,2.43,;7.36,2.92,;8.69,2.17,;10.02,2.94,;10,4.49,;8.67,5.24,;7.36,4.46,;5.88,4.93,;.94,2.17,;-.39,1.4,;.09,2.66,;-1.02,3.3,;-.39,4.49,;-1.72,3.71,;-1.72,2.17,)|
BDBM50164624 O=C1O[C@@]2(CN1c1ccc3ccccc3n1)CN1CCC2CC1 |wU:3.2,(4.74,1.79,;3.8,.58,;2.27,.61,;1.73,-.84,;2.96,-1.78,;4.23,-.89,;5.77,-.89,;6.52,.46,;8.06,.48,;8.85,-.85,;10.37,-.84,;11.16,-2.15,;10.41,-3.5,;8.87,-3.51,;8.08,-2.19,;6.56,-2.22,;1.73,-2.38,;.4,-3.13,;-.91,-2.38,;-.91,-.84,;.4,-.05,;-.21,-1.24,;.89,-1.89,)|
BDBM50164627 CC(C)c1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:10.20,(12.9,.48,;11.79,1.56,;12.14,3.05,;10.31,1.11,;9.78,-.33,;8.24,-.29,;7.82,1.18,;9.08,2.05,;6.38,1.7,;5.09,.82,;3.88,1.77,;3.88,.23,;2.55,-.54,;1.22,.23,;1.22,1.77,;2.55,2.54,;1.92,1.35,;3.03,.72,;4.41,3.21,;5.93,3.17,;6.89,4.38,)|
BDBM50164628 CC(O)c1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:10.20,(10.76,.48,;9.64,1.56,;10.01,3.06,;8.17,1.11,;7.65,-.34,;6.1,-.29,;5.67,1.18,;6.94,2.06,;4.22,1.7,;2.95,.82,;1.71,1.77,;1.71,.23,;.38,-.55,;.87,.72,;-.23,1.35,;.38,2.54,;-.94,1.77,;-.94,.23,;2.25,3.22,;3.79,3.17,;4.73,4.39,)|
BDBM50164629 O=C1O[C@@]2(CN1c1cc3ccccc3o1)CN1CCC2CC1 |wU:3.2,(2.49,2.31,;1.55,1.09,;.01,1.14,;-.53,-.31,;.7,-1.26,;1.98,-.38,;3.52,-.36,;4.44,-1.6,;5.89,-1.12,;7.24,-1.88,;8.57,-1.09,;8.55,.45,;7.21,1.19,;5.89,.41,;4.43,.88,;-.53,-1.86,;-1.87,-2.63,;-1.37,-1.37,;-2.48,-.73,;-1.87,.46,;-3.19,-.31,;-3.19,-1.86,)|
BDBM50164608 O=C1O[C@]2(CN1c1ccc3ccccc3c1)CN1CCC2CC1 |wD:3.2,(3.77,3.1,;2.81,1.89,;1.28,1.93,;.75,.48,;1.97,-.45,;3.25,.42,;4.79,.44,;5.53,1.77,;7.07,1.8,;7.86,.47,;9.39,.48,;10.18,-.82,;9.41,-2.18,;7.87,-2.19,;7.1,-.87,;5.56,-.89,;.75,-1.06,;-.58,-1.82,;-1.91,-1.06,;-1.91,.48,;-.58,1.26,;-1.21,.07,;-.09,-.57,)|
BDBM50164610 O=C1O[C@]2(CN1c1cc3ccccc3s1)CN1CCC2CC1 |wD:3.2,(2.14,5.7,;1.18,4.49,;-.35,4.52,;-.88,3.07,;.34,2.12,;1.62,3.01,;3.17,3.02,;4.08,1.78,;5.53,2.27,;6.86,1.51,;8.2,2.29,;8.17,3.84,;6.84,4.6,;5.53,3.81,;4.06,4.27,;-.88,1.52,;-2.22,.76,;-1.73,2.01,;-2.85,2.66,;-2.22,3.85,;-3.55,3.07,;-3.55,1.52,)|
BDBM50164614 CC(=O)c1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:10.20,(10.76,.48,;9.64,1.56,;10.01,3.06,;8.17,1.11,;7.65,-.34,;6.1,-.29,;5.67,1.18,;6.94,2.06,;4.22,1.7,;2.95,.82,;1.71,1.77,;1.71,.23,;.38,-.55,;-.94,.23,;-.94,1.77,;.38,2.54,;-.23,1.35,;.87,.72,;2.25,3.22,;3.79,3.17,;4.73,4.39,)|
BDBM50164615 O=C1O[C@@]2(CN1c1nc3ccccc3s1)CN1CCC2CC1 |wU:3.2,(3.13,3.83,;2.18,2.61,;.64,2.65,;.12,1.21,;1.34,.27,;2.61,1.14,;4.14,1.16,;5.05,-.08,;6.51,.41,;7.85,-.35,;9.18,.44,;9.16,1.98,;7.83,2.72,;6.5,1.94,;5.05,2.4,;.12,-.33,;-1.21,-1.1,;-.74,.16,;-1.84,.79,;-1.21,1.98,;-2.54,1.21,;-2.54,-.33,)|
BDBM50164616 O=C1O[C@@]2(CN1c1nc3ccccc3o1)CN1CCC2CC1 |wU:3.2,(-.49,4.36,;-1.44,3.15,;-2.98,3.18,;-3.5,1.73,;-2.28,.79,;-1,1.67,;.52,1.68,;1.43,.44,;2.9,.93,;4.24,.18,;5.57,.96,;5.55,2.49,;4.21,3.24,;2.88,2.47,;1.43,2.94,;-3.5,.19,;-4.84,-.57,;-4.36,.68,;-5.46,1.32,;-4.84,2.52,;-6.16,1.73,;-6.16,.19,)|
BDBM50166907 [O-][N+](=O)c1ccc2C3CC(CNC3)c2c1
BDBM50166908 C1C2CNCC1c1cc3nccnc3cc21
BDBM50166909 C1C2CNCC1c1ccccc21
BDBM50168255 CN1CCCC1c1ccc(CCc2ccccc2)nc1
BDBM50171341 CN1CCCC1c1cc(C)no1
BDBM50171347 C(Oc1cccnc1)C1CCN1
BDBM50170269 CN1CC[C@@H]2CCc3cc[n+](BC#N)cc3[C@H]12
BDBM50170270 CN1CCC[C@H]1c1ccc[n+](BC#N)c1
BDBM50170271 CN1CC[C@H]2CCc3c(ccc[n+]3BC#N)[C@@H]12
BDBM50170602 CN[C@@H](C)C\C=C\c1cncc(OC(C)C)c1
BDBM50171007 Fc1ncc(cc1-c1ccc(cc1)C#N)C1CC2CCC1N2 |TLB:4:15:21:19.18|
BDBM50171929 C[N+]1(C)[C@@H](CCC[C@H]1\C=C\c1ccccc1)\C=C\c1ccccc1
BDBM50171930 CN1[C@H](CCc2ccccc2)CC=C[C@@H]1CCc1ccccc1 |c:13|
BDBM50171931 C(Cc1ccc2ccccc2c1)[C@H]1CCC[C@@H](CCc2ccc3ccccc3c2)N1
BDBM50171932 CN1[C@H](CCc2ccccc2)CCC[C@H]1\C=C\c1ccccc1
BDBM50171933 CN1[C@H](CCc2ccccc2)CCC[C@@H]1\C=C\c1ccccc1
BDBM50171934 CN1[C@@H](CC=C[C@@H]1CCc1ccccc1)\C=C\c1ccccc1 |c:4|
BDBM50171935 CN1[C@H](CCC[C@@H]1\C=C\c1ccccc1)\C=C\c1ccccc1
BDBM50171936 C(Cc1cccc2ccccc12)[C@H]1CCC[C@@H](CCc2cccc3ccccc23)N1
BDBM50171937 CN(C\C=C\c1ccccc1)C\C=C\c1ccccc1
BDBM50171938 CN1[C@@H](CCc2ccccc2)CCC[C@@H]1\C=C\c1ccccc1
BDBM50171939 CN[C@H](CCCCCCc1ccccc1)CCc1ccccc1
BDBM50171940 CN1[C@@H](CCc2ccc3ccccc3c2)CCC[C@H]1CCc1ccc2ccccc2c1
BDBM50171941 CN1[C@@H](CCC[C@@H]1\C=C\c1ccccc1)\C=C\c1ccccc1
BDBM50171942 CN1[C@@H](CCC[C@H]1\C=C\c1ccccc1)\C=C\c1ccccc1
BDBM50171943 C[N+]1(C)[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
BDBM50171944 C[N+]1(C)[C@@H](CCC[C@@H]1\C=C\c1ccccc1)\C=C\c1ccccc1
BDBM50171945 CN1[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
BDBM50171946 CN1[C@@H](CCc2ccccc2)CCC[C@H]1\C=C\c1ccccc1
BDBM50171947 CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
BDBM50171948 CN1[C@@H](CCc2ccccc2)CCC[C@@H]1CCc1ccccc1
BDBM50171949 CN[C@@H](CCCCCCc1ccccc1)CCc1ccccc1
BDBM50171951 C1C[C@@H](N[C@@H](C1)\C=C\c1ccccc1)\C=C\c1ccccc1
BDBM50171952 C[N+]1(C)[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
BDBM50171953 C(Cc1ccccc1)[C@H]1CCC[C@@H](CCc2ccccc2)N1 |r|
BDBM50188948 C[N+](C)(C)CCOc1ccc(CCc2ccccc2)nc1
BDBM50188950 CNCCCc1cccnc1
BDBM50188951 CNC\C=C/c1cccnc1
BDBM50188952 C[N+](C)(C)CCOc1ccc(\C=C\c2ccccc2)cc1
BDBM50188953 C[N+](C)(C)CCCOc1cccnc1
BDBM50188954 C[N+](C)(C)CCOc1ccc(\C=C\c2ccccc2)nc1
BDBM50188955 C[NH+](C)CCOc1ccc(\C=C\c2ccccc2)cc1
BDBM50188956 C[N+](C)(C)CCOc1ccccc1
BDBM50188957 C[N+](C)(C)CCOc1ccc(CCc2ccccc2)cc1
BDBM50188958 C[NH+](C)CCOc1ccc(\C=C\c2ccccc2)nc1
BDBM50188960 C[NH+](C)CCOc1ccc(CCc2ccccc2)nc1
BDBM50188962 C[NH+](C)CCOc1ccccc1
BDBM50188963 CNC\C=C\c1cccnc1
BDBM50188964 C[NH+](C)CCOc1ccc(CCc2ccccc2)cc1
BDBM50190698 Cn1c2ccc(cc2oc1=O)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(13.44,-22.67,;14.15,-21.31,;13.47,-19.94,;11.99,-19.53,;11.61,-18.05,;12.7,-16.97,;14.18,-17.38,;14.57,-18.86,;15.93,-19.57,;15.67,-21.09,;16.75,-22.18,;12.6,-15.05,;11.01,-14.01,;11.5,-12.17,;11.16,-10.43,;9.48,-9.68,;7.66,-10.48,;7.9,-12.2,;9.81,-11.38,;10.12,-9.02,;9.57,-7.65,;13.4,-12.07,;14.09,-13.86,;15.94,-14.35,)|
BDBM50190783 O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
BDBM50190784 O=C(N[C@H]1CN2CCC1CC2)c1ccc2OCCc2c1 |wU:3.2,(11.67,-14.82,;11.67,-16.36,;13.01,-17.12,;14.34,-16.35,;14.33,-14.81,;15.67,-14.04,;17.01,-14.81,;17.01,-16.35,;15.68,-17.12,;14.8,-15.97,;15.62,-15.18,;10.34,-17.14,;10.35,-18.69,;9,-19.46,;7.67,-18.69,;6.21,-19.16,;5.3,-17.92,;6.21,-16.67,;7.68,-17.15,;9,-16.37,)|
BDBM50190785 O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
BDBM50190696 Brc1ccc(s1)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:8.18,TLB:7:8:12.11:14.15,THB:16:8:12.11:14.15,(5.67,-5.62,;4.7,-4.42,;3.16,-4.5,;2.61,-3.06,;3.81,-2.09,;5.1,-2.93,;3.74,-.55,;2.45,.29,;2.85,1.77,;2.57,3.17,;1.22,3.79,;-.25,3.14,;-.05,1.76,;1.49,2.42,;1.74,4.32,;1.29,5.43,;4.39,1.85,;4.93,.41,;6.42,.01,)|
BDBM50190786 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
BDBM50190788 O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
BDBM50190789 O=C(N[C@H]1CN2CCC1CC2)c1ccc2sccc2c1 |wU:3.2,(11.98,-5.28,;11.99,-6.82,;13.33,-7.58,;14.66,-6.8,;14.65,-5.27,;15.99,-4.5,;17.32,-5.26,;17.32,-6.8,;16,-7.58,;15.12,-6.43,;15.94,-5.63,;10.66,-7.59,;10.66,-9.15,;9.32,-9.92,;7.99,-9.15,;6.52,-9.62,;5.62,-8.37,;6.53,-7.13,;7.99,-7.61,;9.32,-6.83,)|
BDBM50190790 O=C(N[C@H]1CN2CCC1CC2)c1cc2occc2cn1 |wU:3.2,(27.35,-21.97,;27.36,-23.51,;28.69,-24.27,;30.02,-23.5,;30.01,-21.96,;31.35,-21.19,;32.69,-21.96,;32.69,-23.5,;31.36,-24.27,;30.48,-23.12,;31.3,-22.32,;26.02,-24.29,;24.68,-23.52,;23.36,-24.3,;21.89,-23.82,;20.99,-25.07,;21.89,-26.31,;23.36,-25.84,;24.69,-26.61,;26.03,-25.84,)|
BDBM50190791 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccsc2cn1 |wU:3.2,(11.37,-32.25,;11.38,-33.79,;12.72,-34.55,;14.05,-33.78,;14.04,-32.24,;15.38,-31.47,;16.72,-32.24,;16.71,-33.78,;15.39,-34.55,;14.51,-33.4,;15.33,-32.61,;10.05,-34.57,;8.71,-33.8,;7.38,-34.58,;5.92,-34.1,;5.01,-35.35,;5.92,-36.59,;7.38,-36.12,;8.71,-36.89,;10.06,-36.12,)|
BDBM50190793 O=C(N[C@H]1CN2CCC1CC2)c1cc2sccc2cn1 |wU:3.2,(26.77,-30.5,;26.77,-32.04,;28.11,-32.81,;29.44,-32.03,;29.43,-30.5,;30.77,-29.72,;32.11,-30.49,;32.11,-32.03,;30.78,-32.8,;29.9,-31.66,;30.72,-30.86,;25.44,-32.82,;24.1,-32.06,;22.78,-32.83,;21.31,-32.36,;20.4,-33.6,;21.31,-34.85,;22.77,-34.37,;24.1,-35.14,;25.45,-34.37,)|
BDBM50190794 O=C(N[C@H]1CN2CCC1CC2)c1ccc2NCCc2c1 |wU:3.2,(-3.98,-5.4,;-3.98,-6.95,;-2.64,-7.71,;-1.31,-6.93,;-1.32,-5.4,;.02,-4.62,;1.36,-5.39,;1.36,-6.93,;.03,-7.7,;-.85,-6.56,;-.03,-5.76,;-5.31,-7.72,;-5.3,-9.27,;-6.64,-10.05,;-7.97,-9.28,;-9.44,-9.75,;-10.34,-8.5,;-9.44,-7.26,;-7.97,-7.74,;-6.65,-6.96,)|
BDBM50190677 Brc1coc2ccc(cc12)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:12.23,TLB:11:12:16.15:18.19,THB:20:12:16.15:18.19,(18.37,-17.66,;16.95,-18.23,;16.58,-19.73,;15.04,-19.83,;14.48,-18.4,;13.03,-17.88,;12.76,-16.36,;13.94,-15.36,;15.38,-15.89,;15.65,-17.41,;13.87,-13.82,;12.58,-12.98,;12.99,-11.49,;12.71,-10.09,;11.36,-9.48,;9.89,-10.13,;10.08,-11.51,;11.62,-10.85,;11.87,-8.95,;11.43,-7.84,;14.52,-11.41,;15.07,-12.85,;16.56,-13.26,)|
BDBM50190684 Cn1c2ccc(cc2sc1=O)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(22.74,-23.72,;23.45,-22.36,;22.77,-20.99,;21.29,-20.58,;20.91,-19.1,;22,-18.02,;23.48,-18.43,;23.87,-19.91,;25.23,-20.62,;24.98,-22.14,;26.05,-23.24,;21.9,-16.11,;20.31,-15.06,;20.8,-13.22,;20.46,-11.49,;18.78,-10.73,;16.96,-11.53,;17.2,-13.25,;19.11,-12.43,;19.42,-10.07,;18.87,-8.7,;22.71,-13.12,;23.39,-14.91,;25.24,-15.4,)|
BDBM50190686 Cc1oc2ccc(cc2c1C)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(27.52,-20.9,;26.53,-19.72,;25,-19.82,;24.43,-18.39,;22.98,-17.87,;22.71,-16.35,;23.89,-15.35,;25.34,-15.88,;25.6,-17.4,;26.9,-18.22,;28.33,-17.65,;23.82,-13.81,;22.53,-12.96,;22.94,-11.47,;22.66,-10.07,;21.3,-9.46,;19.83,-10.11,;20.03,-11.49,;21.57,-10.83,;21.82,-8.93,;21.38,-7.82,;24.48,-11.4,;25.02,-12.84,;26.52,-13.24,)|
BDBM50190687 O=C1O[C@]2(CN1c1ccc3CCCc3c1)CN1CCC2CC1 |wU:3.2,TLB:4:3:18.17:20.21,THB:2:3:18.17:20.21,(14.11,.37,;12.62,.78,;12.07,2.22,;10.53,2.14,;10.12,.65,;11.42,-.19,;11.49,-1.74,;10.3,-2.73,;10.57,-4.26,;12.02,-4.78,;12.59,-6.21,;14.12,-6.1,;14.5,-4.61,;13.19,-3.79,;12.93,-2.27,;10.25,3.53,;8.9,4.15,;7.43,3.5,;7.62,2.12,;9.16,2.78,;9.42,4.68,;8.97,5.79,)|
BDBM50190695 O=C1O[C@]2(CN1c1ccc3ncccc3c1)CN1CCC2CC1 |wU:3.2,TLB:4:3:19.18:21.22,THB:2:3:19.18:21.22,(23.22,.49,;21.73,.89,;21.19,2.32,;19.65,2.25,;19.24,.76,;20.53,-.08,;20.6,-1.62,;19.42,-2.61,;19.69,-4.13,;21.14,-4.66,;21.41,-6.18,;22.86,-6.69,;24.04,-5.68,;23.75,-4.17,;22.31,-3.66,;22.04,-2.16,;19.36,3.65,;18.02,4.25,;16.55,3.61,;16.74,2.23,;18.28,2.89,;18.54,4.78,;18.09,5.89,)|
BDBM50192903 CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1\C=C\c1ccccc1
BDBM50192904 CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
BDBM50192905 CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
BDBM50192906 CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1\C=C\c1ccccc1
BDBM50192907 CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1\C=C\c1ccccc1
BDBM50194314 CN1CCC[C@@H]1[C@H]1COc2ccccc2O1
BDBM50194315 CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
BDBM50194316 CN1CCC[C@H]1[C@H]1CNC(=O)O1 |r|
BDBM50194313 CN1CCC[C@@H]1[C@@H]1CNC(=O)O1 |r|
BDBM50194069 Clc1ccc(cn1)C1CC2CNC1C2 |THB:4:7:13:11.10|
BDBM50194071 Clc1ccc(cn1)C1CC2CC1CN2 |TLB:4:7:13.12:10|
BDBM50194073 Clc1ccc(cn1)C1CC2CCCC1N2 |THB:4:7:14:10.12.11|
BDBM50194074 Clc1ccc(cn1)C1CC2CC1CN2 |THB:4:7:10:12.13|
BDBM50198441 CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)c(C)c(C4CCCCC4)c3O)CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14 |wU:4.4,50.55,48.53,42.46,45.50,wD:41.44,37.39,35.38,38.41,31.34,TLB:51:50:34:4.3.2,51:50:42.35.41:54,32:31:53:54.3.2,43:42:50.53:54,44:42:50.53:54,5:4:50.48:34,34:35:38:42.45.44,THB:1:2:50.48:34,1:2:30.29.31:53,2:54:50.53:42.35.41,4:53:42.35.41:54,29:4:50.48:34,31:34:50.48:4.3.2,42:48:34:4.3.2,48:54:30.29.31:53,35:34:50.48:4.3.2,36:35:50.53:54,(32.63,-18.97,;33.4,-20.3,;34.94,-20.3,;33.72,-22.26,;35.22,-21.86,;35.22,-23.4,;33.89,-24.17,;32.74,-25.2,;31.31,-24.68,;33.06,-26.7,;34.52,-27.17,;34.84,-28.69,;33.69,-29.71,;32.23,-29.24,;31.93,-27.72,;30.47,-27.24,;29.22,-28.14,;29.22,-29.68,;27.98,-27.24,;26.52,-27.71,;28.46,-25.78,;28.16,-24.27,;29.33,-23.25,;29.03,-21.74,;27.57,-21.24,;26.41,-22.26,;26.71,-23.77,;29.99,-25.77,;30.26,-24.34,;33.9,-21.1,;33.9,-19.56,;35.22,-18.78,;34.77,-17.05,;32.79,-16.93,;36.55,-19.56,;37.81,-18.57,;37.69,-17.1,;39.04,-16.53,;40.01,-17.64,;41.54,-17.51,;42.42,-18.77,;39.25,-18.91,;39.91,-20.27,;41.23,-21.04,;43.68,-20.18,;43.68,-16.46,;44.75,-15.37,;46.24,-15.76,;39.31,-21.66,;40.31,-22.82,;37.77,-22.06,;37.46,-23.57,;38.6,-24.59,;36.55,-21.1,;35.96,-17.97,)|
BDBM50198442 CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14 |wU:4.4,44.48,42.46,36.39,39.43,wD:35.37,31.32,29.31,32.34,25.27,TLB:45:44:28:4.3.2,45:44:36.29.35:48,26:25:47:48.3.2,37:36:44.47:48,38:36:44.47:48,5:4:44.42:28,28:29:32:36.39.38,THB:1:2:44.42:28,1:2:24.23.25:47,2:48:44.47:36.29.35,4:47:36.29.35:48,23:4:44.42:28,25:28:44.42:4.3.2,36:42:28:4.3.2,42:48:24.23.25:47,29:28:44.42:4.3.2,30:29:44.47:48,(14.18,3.38,;14.94,2.04,;16.48,2.04,;15.27,.09,;16.77,.48,;16.77,-1.06,;15.43,-1.82,;14.29,-2.85,;12.86,-2.34,;14.61,-4.36,;16.07,-4.83,;16.39,-6.34,;15.24,-7.36,;13.78,-6.89,;13.48,-5.38,;12.01,-4.9,;10.76,-5.8,;10.76,-7.34,;9.52,-4.89,;10.01,-3.44,;8.47,-3.42,;11.54,-3.43,;11.8,-1.99,;15.45,1.24,;15.45,2.78,;16.77,3.56,;16.32,5.3,;14.33,5.42,;18.09,2.78,;19.35,3.78,;19.23,5.25,;20.59,5.82,;21.55,4.7,;23.08,4.84,;23.97,3.57,;20.8,3.44,;21.45,2.07,;22.77,1.3,;25.22,2.16,;25.22,5.88,;26.3,6.98,;27.78,6.59,;20.85,.69,;21.85,-.48,;19.32,.29,;19,-1.22,;20.15,-2.24,;18.1,1.24,;17.5,4.37,)|
BDBM50198443 CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14 |wU:4.4,44.48,42.46,36.39,39.43,wD:35.37,31.32,29.31,32.34,25.27,TLB:26:25:47:48.3.2,45:44:28:4.3.2,45:44:36.29.35:48,37:36:44.47:48,38:36:44.47:48,5:4:44.42:28,28:29:32:36.39.38,THB:2:48:44.47:36.29.35,1:2:44.42:28,1:2:24.23.25:47,4:47:36.29.35:48,23:4:44.42:28,25:28:44.42:4.3.2,36:42:28:4.3.2,42:48:24.23.25:47,29:28:44.42:4.3.2,30:29:44.47:48,(-6.09,1.27,;-5.33,-.06,;-3.79,-.06,;-5,-2.01,;-3.5,-1.62,;-3.5,-3.16,;-4.84,-3.93,;-5.98,-4.95,;-7.41,-4.44,;-5.66,-6.46,;-4.2,-6.93,;-3.88,-8.44,;-5.03,-9.47,;-6.49,-8.99,;-6.79,-7.48,;-8.26,-7,;-9.51,-7.9,;-9.51,-9.44,;-10.75,-7,;-10.26,-5.54,;-11.17,-4.29,;-8.73,-5.53,;-8.47,-4.09,;-4.82,-.86,;-4.82,.68,;-3.5,1.46,;-3.95,3.19,;-5.94,3.32,;-2.18,.68,;-.92,1.67,;-1.04,3.14,;.32,3.71,;1.28,2.6,;2.81,2.74,;3.7,1.47,;.53,1.34,;1.18,-.03,;2.5,-.8,;4.95,.06,;4.95,3.78,;6.03,4.88,;7.51,4.48,;.58,-1.42,;1.58,-2.58,;-.95,-1.81,;-1.27,-3.33,;-.12,-4.34,;-2.18,-.86,;-2.77,2.27,)|
BDBM50198444 CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)c(C)c(C)c3O)CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14 |wU:4.4,45.49,43.47,37.40,40.44,wD:36.38,32.33,30.32,33.35,26.28,TLB:46:45:29:4.3.2,46:45:37.30.36:49,27:26:48:49.3.2,38:37:45.48:49,39:37:45.48:49,5:4:45.43:29,29:30:33:37.40.39,THB:1:2:45.43:29,1:2:25.24.26:48,2:49:45.48:37.30.36,4:48:37.30.36:49,24:4:45.43:29,26:29:45.43:4.3.2,37:43:29:4.3.2,43:49:25.24.26:48,30:29:45.43:4.3.2,31:30:45.48:49,(-5.77,-17.21,;-5.01,-18.54,;-3.47,-18.54,;-4.69,-20.5,;-3.19,-20.1,;-3.18,-21.64,;-4.52,-22.41,;-5.67,-23.44,;-7.09,-22.92,;-5.35,-24.94,;-3.89,-25.41,;-3.56,-26.93,;-4.72,-27.95,;-6.17,-27.48,;-6.48,-25.96,;-7.94,-25.48,;-8.42,-24.01,;-8.15,-22.57,;-9.95,-24.02,;-9.96,-22.48,;-10.43,-25.48,;-11.89,-25.94,;-9.19,-26.38,;-9.19,-27.92,;-4.51,-19.34,;-4.51,-17.8,;-3.19,-17.02,;-3.64,-15.29,;-5.62,-15.17,;-1.86,-17.8,;-.6,-16.81,;-.72,-15.34,;.63,-14.77,;1.6,-15.88,;3.13,-15.75,;4.01,-17.01,;.84,-17.14,;1.5,-18.51,;2.82,-19.28,;5.27,-18.42,;5.27,-14.7,;6.35,-13.61,;7.83,-14,;.9,-19.9,;1.9,-21.06,;-.63,-20.3,;-.95,-21.81,;.2,-22.82,;-1.86,-19.34,;-2.45,-16.21,)|
BDBM50198445 CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)(C)C3=O)CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14 |TLB:46:45:29:4.3.2,46:45:37.30.36:49,27:26:48:49.3.2,38:37:45.48:49,39:37:45.48:49,5:4:45.43:29,29:30:33:37.40.39,THB:1:2:45.43:29,1:2:25.24.26:48,2:49:45.48:37.30.36,4:48:37.30.36:49,24:4:45.43:29,26:29:45.43:4.3.2,37:43:29:4.3.2,43:49:25.24.26:48,30:29:45.43:4.3.2,31:30:45.48:49|
BDBM50198446 CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)c(C)c(c3O)-c3ccccc3)CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14 |wU:4.4,50.55,48.53,42.46,45.50,wD:41.44,37.39,35.38,38.41,31.34,TLB:51:50:34:4.3.2,51:50:42.35.41:54,32:31:53:54.3.2,43:42:50.53:54,44:42:50.53:54,5:4:50.48:34,34:35:38:42.45.44,THB:1:2:50.48:34,1:2:30.29.31:53,2:54:50.53:42.35.41,4:53:42.35.41:54,29:4:50.48:34,31:34:50.48:4.3.2,42:48:34:4.3.2,48:54:30.29.31:53,35:34:50.48:4.3.2,36:35:50.53:54,(12.79,-18.76,;13.55,-20.1,;15.09,-20.1,;13.87,-22.05,;15.37,-21.66,;15.38,-23.2,;14.04,-23.96,;12.89,-24.99,;11.47,-24.48,;13.22,-26.5,;14.67,-26.97,;15,-28.48,;13.84,-29.5,;12.39,-29.03,;12.08,-27.52,;10.62,-27.04,;9.37,-27.94,;9.37,-29.48,;8.13,-27.03,;6.67,-27.5,;8.61,-25.58,;10.14,-25.57,;10.41,-24.13,;8.17,-24.1,;9.24,-22.98,;8.8,-21.5,;7.3,-21.14,;6.24,-22.27,;6.68,-23.74,;14.05,-20.9,;14.05,-19.36,;15.37,-18.58,;14.92,-16.85,;12.94,-16.72,;16.7,-19.36,;17.96,-18.37,;17.84,-16.9,;19.19,-16.33,;20.16,-17.44,;21.69,-17.3,;22.57,-18.57,;19.4,-18.7,;20.06,-20.07,;21.38,-20.84,;23.83,-19.98,;23.83,-16.26,;24.91,-15.16,;26.39,-15.55,;19.46,-21.45,;20.46,-22.62,;17.93,-21.85,;17.61,-23.36,;18.76,-24.38,;16.7,-20.9,;16.11,-17.77,)|
BDBM50212288 [O-][N+](=O)NC1=NCCN1Cc1ccc(Cl)nc1 |t:4|
BDBM50216315 Clc1ccc(cn1)N1CC2CC1CN2 |TLB:4:7:10:12.13|
BDBM50216347 C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
BDBM50220147 N[C@@H](CCS(O)(=O)=O)C(O)=O |r|
BDBM50221882 C[N+]1(C)CCC[C@@H]1c1ccc2ncccc2c1
BDBM50221883 CN1CCC[C@H]1c1ccc2ncccc2c1
BDBM50221885 C[N+]1(C)CCC[C@H]1c1ccc2ncccc2c1
BDBM50221886 CN1CCC[C@@H]1c1ccc2ncccc2c1
BDBM50221888 C[N+](C)(C)CCC#Cc1ccc2ncccc2c1
BDBM50240956 CC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50264884 Cc1c(cnn1C1CCNCC1)-c1cc(no1)-c1ccccc1Cl
BDBM50264117 COc1cc(O)ccc1\C=C1/CCC[NH+]=C1c1cccnc1 |c:15|
BDBM50256335 C1CN[C@@H](C1)[C@H]1COc2ccccc2O1 |r|
BDBM50257890 C1NC2CN(CC12)c1cccnc1
BDBM50257891 Clc1ccc(cn1)N1CCC2(CCN2)C1
BDBM50257892 C1CC2(CCN(C2)c2cccnc2)N1
BDBM50257893 Clc1ccc(cn1)N1CCC2(CCCN2)C1
BDBM50257941 C1CNC2(C1)CCN(C2)c1cccnc1
BDBM50257942 Clc1ccc(cn1)N1CCC2(CCNC2)C1
BDBM50257943 C1CC2(CCN(C2)c2cccnc2)CN1
BDBM50256181 CN1CCC[C@H]1[C@@H]1CNC(=O)O1 |r|
BDBM50256182 CN1CCC[C@@H]1[C@H]1CNC(=O)O1 |r|
BDBM50256278 CN1CCC[C@@H]1[C@@H]1COc2ccccc2O1 |r|
BDBM50256279 CN1CCC[C@H]1[C@H]1COc2ccccc2O1 |r|
BDBM50256280 C1CN[C@@H](C1)[C@@H]1COc2ccccc2O1 |r|
BDBM50256281 C1CN[C@H](C1)[C@H]1COc2ccccc2O1 |r|
BDBM50256282 C1CN[C@H](C1)[C@@H]1COc2ccccc2O1 |r|
BDBM50261763 Cc1cc(on1)[C@@H]1C[C@H]2CC[C@H]1N2 |r,THB:3:6:9.10:12|
BDBM50261764 Cc1cc(on1)C1=CC2CCC1N2 |t:7,THB:3:6:9.10:12|
BDBM50261765 CN1C2CCC1C(=C2)c1cc(C)no1 |c:7,TLB:8:6:3.4:1|
BDBM50263130 CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1cccnc1F |r,TLB:8:6:3.4:1|
BDBM50263131 CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1cccc(F)n1 |r,TLB:8:6:3.4:1|
BDBM50263171 CN1C2CCC1C(C2)c1cncc(c1)-c1ccc(F)nc1 |TLB:8:6:3.4:1|
BDBM50263094 Fc1ncccc1OC[C@@H]1CCN1 |r|
BDBM50263095 CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1ccnc(F)c1 |r,TLB:8:6:3.4:1|
BDBM50261762 Cc1cc(on1)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:3:6:9.10:12|
BDBM50253821 CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(O)=O |r|
BDBM50253822 CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r|
BDBM50253823 CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r|
BDBM50253824 CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r|
BDBM50253825 CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r|
BDBM50253820 CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r|
BDBM50254538 CNC(=O)OCCC(C)N(C)C
BDBM50278906 CN1C[C@H]2CN(C[C@H]2C1)c1cncc(c1)-c1ccccc1 |r|
BDBM50278955 C1NC[C@@H]2CN(C[C@H]12)c1ccc(nn1)-c1ccccc1 |r|
BDBM50278956 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50278957 CCN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50278958 C[N+]1(C)C[C@@H]2CN(C[C@@H]2C1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50278959 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccc(C)cc1 |r|
BDBM50278989 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1cccc(C)c1 |r|
BDBM50278991 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nc1)-c1cccc(c1)-c1ccccc1 |r|
BDBM50278992 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1cc(C)cc(C)c1 |r|
BDBM50279057 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1cccc(O)c1 |r|
BDBM50279058 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nc1)-c1cccc(c1)[N+]([O-])=O |r|
BDBM50279059 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50279016 COc1ccc(cc1)-c1ccc(nn1)N1C[C@@H]2CN(C)C[C@@H]2C1 |r|
BDBM50279017 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccc(O)cc1 |r|
BDBM50279206 O=c1cccc2[C@@H]3C[C@@H](CN(CCc4ccccc4)C3)Cn12 |r|
BDBM50279207 Fc1ccc(CCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 |r|
BDBM50279208 Cc1ccc(CCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 |r|
BDBM50279209 O=c1cccc2[C@@H]3C[C@@H](CN(CCc4ccccn4)C3)Cn12 |r|
BDBM50279210 O=c1cccc2[C@@H]3C[C@@H](CN(CCc4ccncc4)C3)Cn12 |r|
BDBM50279242 O=c1cccc2[C@@H]3C[C@@H](CN(CCCc4ccccc4)C3)Cn12 |r|
BDBM50279243 Fc1ccc(CCCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 |r|
BDBM50279244 Cc1ccc(CCCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 |r|
BDBM50279245 O=c1cccc2[C@@H]3C[C@@H](CN(CCCc4cccnc4)C3)Cn12 |r|
BDBM50279246 O=c1cccc2[C@@H]3C[C@@H](CN(CCCCc4ccccc4)C3)Cn12 |r|
BDBM50279276 Fc1ccc(CCCCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 |r|
BDBM50279277 O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1 |r|
BDBM50279278 Fc1ccc(cc1)C(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50279279 O=C(CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1 |r|
BDBM50279280 Fc1ccc(cc1)C(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50278931 C1NC[C@@H]2CN(C[C@H]12)c1ccncc1 |r|
BDBM50278932 C1NC[C@@H]2CN(C[C@H]12)c1ccc(cn1)-c1ccccc1 |r|
BDBM50278933 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(cn1)-c1ccccc1 |r|
BDBM50278935 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(cc1)-c1ccccc1 |r|
BDBM50279330 O=C(CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1 |r|
BDBM50279331 Fc1ccc(cc1)C(=O)CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50278877 C(Oc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1)c1ccccc1 |r|
BDBM50279175 O=c1cccc2[C@@H]3C[C@@H](CN(Cc4ccccc4)C3)Cn12 |r|
BDBM50279176 Fc1ccc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 |r|
BDBM50279177 O=c1cccc2[C@@H]3C[C@@H](CN(Cc4cccnc4)C3)Cn12 |r|
BDBM50279178 O=c1cccc2[C@@H]3C[C@@H](CN(Cc4ccncc4)C3)Cn12 |r|
BDBM50279400 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(Cl)nc1 |r|
BDBM50279401 Brc1ccc(cn1)N1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50279402 Brc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50279403 COc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50279404 CCOc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50279405 CCCOc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50292175 Clc1ccc(cn1)[C@@H]1CC2CC1CN2 |TLB:4:7:13.12:10|
BDBM50292176 Clc1ccc(cn1)[C@@H]1CC2CNC1C2 |THB:4:7:13:11.10|
BDBM50292360 CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)ccc3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 |r,wU:43.47,38.42,4.4,35.38,wD:30.31,28.30,31.33,27.51,46.49,41.45,24.26,34.35,TLB:22:4:27:43.41,43:46:23.22.24:3.2.47,41:35:31:28.29,1:2:27:43.41,THB:4:46:47:35.28.34,39:38:31:28.29,44:43:47:35.28.34,36:35:31:28.29,(15.79,-22.97,;16.54,-24.36,;19.21,-24.36,;17.63,-26.66,;18.97,-25.9,;18.97,-27.44,;17.64,-28.21,;17.64,-29.75,;16.31,-30.52,;18.98,-30.52,;20.29,-29.75,;21.63,-30.51,;21.63,-32.05,;20.3,-32.82,;18.97,-32.06,;17.63,-32.82,;17.47,-34.36,;18.61,-35.39,;15.97,-34.68,;15.2,-33.34,;16.23,-32.2,;14.89,-31.43,;17.64,-25.14,;17.64,-23.6,;18.97,-22.83,;18.97,-21.29,;17.64,-20.52,;20.3,-23.6,;21.51,-22.63,;21.36,-21.09,;22.78,-20.48,;23.81,-21.64,;25.34,-21.5,;26.23,-22.76,;23.01,-22.97,;23.68,-24.36,;24.77,-25.44,;26.79,-24.3,;26.84,-20.46,;27.9,-19.34,;29.4,-19.7,;23.02,-25.76,;23.94,-26.99,;21.51,-26.11,;21.17,-27.61,;22.3,-28.65,;20.3,-25.14,;20.29,-22.06,)|
BDBM50278878 CC(C)Oc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50278879 C1NC[C@@H]2CN(C[C@H]12)c1cncc(c1)N1CCOCC1 |r|
BDBM50278880 Oc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50278881 C1NC[C@@H]2CN(C[C@H]12)c1cncc(c1)-c1ccccc1 |r|
BDBM50278907 C1NC[C@@H]2CN(C[C@H]12)c1ccc(nc1)-c1ccccc1 |r|
BDBM50278909 C[N+]1(C)C[C@@H]2CN(C[C@@H]2C1)c1ccc(Cl)nc1 |r|
BDBM50278910 C1NC[C@@H]2CN(C[C@H]12)c1ccccn1 |r|
BDBM50278934 C1NC[C@@H]2CN(C[C@H]12)c1ccc(cc1)-c1ccccc1 |r|
BDBM50279332 NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50279333 NC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50279334 NS(=O)(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50279366 CC(=O)CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50279367 CCCCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50279369 C1NC[C@@H]2CN(C[C@H]12)c1cccnc1 |r|
BDBM50279370 CN1C[C@H]2CN(C[C@H]2C1)c1cccnc1 |r|
BDBM50279371 Clc1ccc(cn1)N1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50275308 CC(C)C(=O)OCCC(C)N(C)C
BDBM50275262 CC(CCOC(=O)N(C)C)N(C)C
BDBM50275263 CC(CCOC(=O)N1CCCC1)N(C)C
BDBM50275264 CC(CCOC(=O)N1CCCCC1)N(C)C
BDBM50275265 CC(CCOC(=O)N1CCC1)N(C)C
BDBM50275266 CC(CCOC(=O)N1CC(C)(C)C1)N(C)C
BDBM50275267 CC(CCOC(=O)N1CC(F)(F)C1)N(C)C
BDBM50274819 CC(CCOC(=O)C1CC1)N(C)C
BDBM50274820 CC(CCOC(=O)C1CCC1)N(C)C
BDBM50274821 CC(CCOC(=O)c1ccccc1)N(C)C
BDBM50275878 Clc1ccc(cn1)N1CC2CC(C1)N2 |TLB:4:7:13:10|
BDBM50275879 C1C2CN(CC1N2)c1cccnc1 |TLB:7:3:6:0|
BDBM50275880 Brc1ccc(cn1)N1CC2CC(C1)N2 |TLB:4:7:13:10|
BDBM50275302 C[C@H](CCOC(=O)N1CC(C)C1)N(C)C |r|
BDBM50275303 C[C@@H](CCOC(=O)N1CC(C)C1)N(C)C |r|
BDBM50275931 [O-][N+](=O)c1ccc(cc1)N1CC2CC(C1)N2 |TLB:6:9:15:12|
BDBM50275932 Clc1ccc(nn1)N1CC2CC(C1)N2 |TLB:4:7:13:10|
BDBM50275304 CC(CCOC(=O)N1CCC1C)N(C)C
BDBM50275305 CC(CCOC(=O)N1CCC1(C)C)N(C)C
BDBM50275306 CC(CCOC(=O)n1cccc1)N(C)C
BDBM50275307 CC(CCOC(C)=O)N(C)C
BDBM50275933 CN1C2CC1CN(C2)c1ccc(Cl)nc1 |THB:8:6:1:3|
BDBM50296713 O=C(Oc1cccc(Oc2ccccc2)c1)N1CCN2CCC1CC2 |TLB:1:16:21.20:23.24,(-5.13,-23.49,;-4.85,-25.07,;-3.34,-25.62,;-2.12,-24.58,;-2.4,-23.01,;-1.18,-21.98,;.33,-22.52,;.61,-24.1,;2.06,-24.63,;3.24,-23.64,;4.68,-24.17,;5.86,-23.18,;5.59,-21.66,;4.13,-21.14,;2.96,-22.13,;-.61,-25.13,;-6.08,-26.1,;-5.7,-27.63,;-6.74,-26.88,;-8.18,-26.95,;-8.26,-25.18,;-7.61,-23.98,;-7.54,-25.46,;-8.89,-26.19,;-9.21,-27.69,)|
BDBM50296714 O=C(Oc1ccc(Oc2ccccc2)cc1)N1CCN2CCC1CC2 |TLB:1:16:21.20:23.24,(21.87,-16.87,;22.15,-18.45,;23.66,-19,;24.89,-17.96,;26.4,-18.52,;27.62,-17.48,;27.34,-15.9,;28.52,-14.91,;29.97,-15.43,;30.23,-16.94,;31.68,-17.47,;32.86,-16.47,;32.58,-14.95,;31.13,-14.43,;25.82,-15.35,;24.6,-16.39,;20.93,-19.48,;21.3,-21.02,;20.26,-20.26,;18.82,-20.34,;18.74,-18.56,;19.39,-17.36,;19.46,-18.84,;18.11,-19.57,;17.79,-21.07,)|
BDBM50296715 O=C(Oc1cccc(c1)-c1ccccc1)N1CCN2CCC1CC2 |TLB:1:15:20.19:22.23,(6.24,-14.72,;6.52,-16.3,;8.03,-16.84,;9.26,-15.81,;8.97,-14.24,;10.19,-13.2,;11.71,-13.75,;11.99,-15.33,;10.76,-16.36,;13.43,-15.85,;13.7,-17.36,;15.14,-17.89,;16.32,-16.9,;16.05,-15.38,;14.6,-14.86,;5.3,-17.33,;5.68,-18.86,;4.64,-18.11,;3.2,-18.18,;3.12,-16.41,;3.76,-15.21,;3.84,-16.69,;2.48,-17.42,;2.17,-18.92,)|
BDBM50296716 O=C(Oc1ccc(cc1)-c1ccccc1)N1CCN2CCC1CC2 |TLB:1:15:20.19:22.23,(-4.95,-14.53,;-4.67,-16.11,;-3.16,-16.65,;-1.94,-15.62,;-.43,-16.17,;.79,-15.14,;.51,-13.56,;-1,-13.01,;-2.22,-14.05,;1.68,-12.57,;3.13,-13.1,;4.3,-12.11,;4.03,-10.59,;2.58,-10.07,;1.41,-11.06,;-5.9,-17.14,;-5.52,-18.67,;-6.56,-17.92,;-8,-17.99,;-8.08,-16.22,;-7.43,-15.02,;-7.36,-16.5,;-8.71,-17.23,;-9.03,-18.73,)|
BDBM50296717 O=C(Oc1cccc(c1)C(=O)c1ccccc1)N1CCN2CCC1CC2 |TLB:1:17:22.21:24.25,(27.34,-3.85,;27.34,-5.38,;28.68,-6.15,;30.01,-5.38,;30,-3.85,;31.33,-3.07,;32.68,-3.84,;32.68,-5.38,;31.34,-6.15,;34.01,-6.15,;35.34,-5.38,;34.01,-7.69,;32.67,-8.46,;32.67,-10,;34.01,-10.77,;35.34,-10,;35.34,-8.46,;26.01,-6.15,;26.12,-7.67,;25.25,-6.78,;23.88,-6.61,;24.1,-4.92,;24.91,-3.89,;24.73,-5.3,;23.33,-5.76,;22.79,-7.14,)|
BDBM50296718 O=C(Oc1ccc(cc1)C(=O)c1ccccc1)N1CCN2CCC1CC2 |TLB:1:17:22.21:24.25,(9.05,-5.68,;9.33,-7.19,;10.77,-7.72,;11.96,-6.73,;13.4,-7.26,;14.58,-6.26,;14.31,-4.75,;12.85,-4.22,;11.67,-5.22,;15.49,-3.75,;15.21,-2.23,;16.94,-4.27,;17.21,-5.79,;18.66,-6.32,;19.84,-5.32,;19.56,-3.8,;18.11,-3.27,;8.14,-8.19,;8.51,-9.66,;7.51,-8.94,;6.13,-9.01,;6.04,-7.3,;6.67,-6.15,;6.74,-7.56,;5.44,-8.27,;5.13,-9.72,)|
BDBM50295953 Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1 |r|
BDBM50295954 CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1 |r|
BDBM50295955 Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1 |r|
BDBM50295956 CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1 |r|
BDBM50295957 CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1 |r|
BDBM50295958 CN1CCC[C@H]1COc1cnc(Cl)c(c1)-c1ccnc(F)c1 |r|
BDBM50295959 CN1CCC[C@H]1COc1cnc(Cl)c(\C=C\c2ccncc2)c1 |r|
BDBM50296747 Brc1ccc(OC(=O)N2CCN3CCC2CC3)cc1C(=O)c1ccccc1 |TLB:6:8:13.12:15.16,(17.84,-19.26,;16.66,-20.26,;15.15,-19.71,;13.93,-20.75,;14.21,-22.32,;12.98,-23.35,;11.48,-22.81,;11.19,-21.22,;10.25,-23.84,;10.63,-25.37,;9.59,-24.62,;8.15,-24.69,;8.06,-22.92,;8.71,-21.72,;8.78,-23.2,;7.43,-23.93,;7.12,-25.43,;15.72,-22.87,;16.95,-21.84,;18.39,-22.36,;18.66,-23.88,;19.57,-21.37,;21.02,-21.91,;22.19,-20.92,;21.93,-19.4,;20.47,-18.88,;19.3,-19.87,)|
BDBM50296748 O=C(Oc1ccc2ccccc2c1)N1CCN2CCC1CC2 |TLB:1:13:18.17:20.21,(26.32,-21.11,;26.59,-22.64,;28.05,-23.16,;29.23,-22.17,;28.95,-20.65,;30.13,-19.66,;31.59,-20.18,;32.76,-19.19,;34.21,-19.71,;34.49,-21.24,;33.3,-22.23,;31.85,-21.7,;30.68,-22.7,;25.41,-23.63,;25.78,-25.11,;24.78,-24.38,;23.39,-24.45,;23.31,-22.75,;23.93,-21.59,;24,-23.01,;22.7,-23.71,;22.4,-25.16,)|
BDBM50296751 O=C(Oc1ccc(cc1)-c1ccncc1)N1CCN2CCC1CC2 |TLB:1:15:20.19:22.23,(-3.61,-32.7,;-3.61,-34.24,;-2.27,-35,;-.94,-34.24,;.42,-35.05,;1.8,-34.24,;1.8,-32.65,;.41,-31.87,;-.96,-32.66,;3.13,-31.88,;4.47,-32.65,;5.81,-31.88,;5.8,-30.35,;4.47,-29.57,;3.13,-30.35,;-4.94,-35,;-4.85,-36.56,;-5.73,-35.64,;-7.13,-35.47,;-6.92,-33.72,;-6.08,-32.68,;-6.26,-34.11,;-7.71,-34.6,;-8.27,-36.01,)|
BDBM50296752 O=C(Oc1ccc(cc1)-c1cccnc1)N1CCN2CCC1CC2 |TLB:1:15:20.19:22.23,(28.87,-23.44,;28.87,-24.98,;30.21,-25.74,;31.54,-24.97,;32.9,-25.77,;34.28,-24.97,;34.28,-23.38,;32.9,-22.6,;31.53,-23.39,;35.61,-22.61,;35.6,-21.07,;36.92,-20.29,;38.26,-21.06,;38.27,-22.6,;36.95,-23.36,;27.54,-25.74,;27.64,-27.3,;26.76,-26.39,;25.35,-26.22,;25.57,-24.47,;26.4,-23.42,;26.22,-24.86,;24.78,-25.34,;24.22,-26.75,)|
BDBM50296753 O=C(Oc1ccc(cc1)-c1ccccn1)N1CCN2CCC1CC2 |TLB:1:15:20.19:22.23,(13.56,-25.18,;13.56,-26.75,;14.91,-27.54,;16.27,-26.75,;17.64,-27.55,;19.03,-26.76,;19.03,-25.16,;17.63,-24.36,;16.26,-25.16,;20.38,-24.37,;20.38,-22.83,;21.71,-22.07,;23.03,-22.83,;23.03,-24.36,;21.7,-25.14,;12.2,-27.54,;12.3,-29.09,;11.42,-28.18,;10,-28,;10.23,-26.25,;11.07,-25.19,;10.88,-26.64,;9.43,-27.13,;8.87,-28.55,)|
BDBM50305355 CN(C)C1CCN(C1)c1ccc(nn1)-c1ccccc1
BDBM50305357 CCN(C)C1CCN(C1)c1ccc(nn1)-c1ccccc1
BDBM50305358 C(N1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1)c1ccccc1 |r|
BDBM50305359 CN(Cc1ccccc1)C1CCN(C1)c1ccc(nn1)-c1ccccc1
BDBM50305360 C(N1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1)c1ccccn1 |r|
BDBM50305361 CN(Cc1ccccn1)C1CCN(C1)c1ccc(nn1)-c1ccccc1
BDBM50305362 C(N1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1)c1cccnc1 |r|
BDBM50305363 CN(Cc1cccnc1)C1CCN(C1)c1ccc(nn1)-c1ccccc1
BDBM50305364 C(N1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1)c1ccncc1 |r|
BDBM50305365 CN(Cc1ccncc1)C1CCN(C1)c1ccc(nn1)-c1ccccc1
BDBM50305366 Clc1ccc(CN2C[C@H]3CN(C[C@H]3C2)c2ccc(nn2)-c2ccccc2)cn1 |r|
BDBM50305367 CN(Cc1ccc(Cl)nc1)C1CCN(C1)c1ccc(nn1)-c1ccccc1
BDBM50305368 CN1C[C@@H]2CN(C[C@@H]2[C@@H]1COc1cccnc1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50305369 CN1C[C@@H]2CN(C[C@@H]2[C@H]1COc1cccnc1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50302793 C[N+]12CCC(CC1)C(C2)c1ccc(nc1)N1CCOCC1 |THB:9:7:2.3:6.5,(7.34,-23.87,;7.59,-22.23,;5.92,-22.94,;5.71,-21.44,;7.3,-20.74,;7.38,-18.97,;7.86,-20.17,;8.77,-21.4,;9.06,-22.91,;9.97,-20.44,;9.92,-18.91,;11.23,-18.11,;12.59,-18.84,;12.63,-20.38,;11.32,-21.18,;13.9,-18.03,;15.25,-18.76,;16.56,-17.96,;16.52,-16.42,;15.17,-15.68,;13.85,-16.49,)|
BDBM50302794 C1CN(CCO1)c1ccc(cn1)C1CN2CCC1CC2 |THB:9:12:15.16:19.18,(3.32,-11.34,;2.01,-12.14,;.67,-11.41,;.61,-9.88,;1.93,-9.07,;3.28,-9.81,;-.64,-12.22,;-2,-11.49,;-3.3,-12.3,;-3.25,-13.82,;-1.91,-14.56,;-.6,-13.76,;-4.46,-14.78,;-4.16,-16.29,;-5.64,-15.6,;-7.29,-16.32,;-7.5,-14.82,;-5.92,-14.12,;-5.84,-12.35,;-5.36,-13.55,)|
BDBM50302795 C[N+]12CCC(CC1)C(=C2)c1ccc(nc1)N1CCOCC1 |c:8,THB:9:7:2.3:6.5,(7.34,-23.86,;7.58,-22.21,;5.92,-22.92,;5.71,-21.43,;7.3,-20.73,;7.37,-18.95,;7.86,-20.15,;8.76,-21.39,;9.07,-22.89,;9.97,-20.42,;9.92,-18.9,;11.22,-18.09,;12.58,-18.82,;12.62,-20.36,;11.32,-21.16,;13.89,-18.01,;15.24,-18.75,;16.55,-17.94,;16.51,-16.4,;15.16,-15.67,;13.84,-16.48,)|
BDBM50302796 C1CN(CCO1)c1ccc(cn1)C1=CN2CCC1CC2 |t:14,THB:9:12:15.16:19.18,(20.17,.95,;18.87,.15,;17.52,.88,;17.47,2.41,;18.78,3.22,;20.14,2.48,;16.22,.07,;14.86,.8,;13.56,-.01,;13.61,-1.53,;14.95,-2.27,;16.26,-1.47,;12.4,-2.49,;12.7,-4,;11.22,-3.31,;9.56,-4.03,;9.35,-2.53,;10.94,-1.83,;11.02,-.06,;11.5,-1.26,)|
BDBM50302797 C1CC2NC1C=C2c1ccc(nc1)N1CCOCC1 |c:6,THB:7:6:0.1:3|
BDBM50296740 Brc1ccc(OC(=O)N2CCN3CCC(CC3)C2)cc1 |TLB:6:8:13.12:15.16,(27.55,4.64,;26.37,3.64,;26.64,2.12,;25.46,1.13,;24.01,1.66,;22.83,.66,;21.38,1.19,;21.11,2.71,;19.94,.42,;18.89,-.37,;18.53,1,;17.15,.93,;17.07,2.64,;17.69,3.79,;17.76,2.37,;16.46,1.67,;16.16,.22,;19.17,1.75,;23.73,3.17,;24.91,4.17,)|
BDBM50296741 Brc1ccc(OC(=O)N2CCCN3CCC2CC3)cc1 |TLB:6:8:14.13:16.17,(13.79,5.49,;12.61,4.49,;12.88,2.97,;11.7,1.97,;10.25,2.5,;9.07,1.51,;7.62,2.04,;7.35,3.56,;6.43,1.04,;7.2,-.29,;6.15,-1.08,;5.79,.29,;4.41,.22,;4.33,1.93,;4.95,3.08,;5.02,1.66,;3.72,.96,;3.42,-.49,;9.97,4.02,;11.15,5.02,)|
BDBM50296742 Brc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 |TLB:6:8:13.12:15.16,(1.51,4.96,;.33,3.96,;.6,2.44,;-.59,1.45,;-2.03,1.98,;-3.21,.98,;-4.67,1.51,;-4.94,3.03,;-5.85,.51,;-5.48,-.96,;-6.49,-.24,;-7.87,-.31,;-7.95,1.4,;-7.33,2.56,;-7.26,1.14,;-8.56,.43,;-8.86,-1.01,;-2.31,3.49,;-1.14,4.49,)|
BDBM50296743 Clc1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br |TLB:5:7:12.11:14.15,(1.98,-4.06,;.58,-3.56,;-.6,-4.55,;-2.05,-4.02,;-3.23,-5.01,;-4.68,-4.49,;-4.96,-2.96,;-5.86,-5.48,;-5.5,-6.96,;-6.5,-6.23,;-7.89,-6.31,;-7.97,-4.6,;-7.35,-3.44,;-7.28,-4.86,;-8.58,-5.57,;-8.88,-7.01,;-2.32,-2.5,;-1.15,-1.51,;.31,-2.03,;1.45,-1.08,)|
BDBM50296744 Cc1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br |TLB:5:7:12.11:14.15,(25.56,-5.32,;24.16,-4.82,;22.98,-5.81,;21.53,-5.28,;20.35,-6.28,;18.89,-5.75,;18.62,-4.22,;17.71,-6.74,;18.08,-8.22,;17.08,-7.5,;15.69,-7.57,;15.61,-5.86,;16.23,-4.7,;16.3,-6.12,;15,-6.83,;14.7,-8.27,;21.26,-3.76,;22.43,-2.77,;23.89,-3.29,;25.02,-2.34,)|
BDBM50296745 Clc1ccc(OC(=O)N2CCN3CCC2CC3)cc1Cl |TLB:6:8:13.12:15.16,(13.61,-10.33,;12.48,-11.28,;11.02,-10.76,;9.84,-11.76,;10.12,-13.27,;8.94,-14.27,;7.48,-13.74,;7.21,-12.22,;6.3,-14.73,;6.67,-16.21,;5.67,-15.49,;4.28,-15.56,;4.2,-13.85,;4.82,-12.69,;4.89,-14.11,;3.59,-14.82,;3.29,-16.26,;11.57,-13.8,;12.75,-12.81,;14.14,-13.31,)|
BDBM50296746 Fc1cc(OC(=O)N2CCN3CCC2CC3)ccc1Cl |TLB:5:7:12.11:14.15,(25.98,-13.32,;24.59,-12.82,;23.41,-13.81,;21.96,-13.28,;20.77,-14.27,;19.32,-13.75,;19.05,-12.22,;18.14,-14.74,;18.5,-16.22,;17.5,-15.49,;16.12,-15.57,;16.04,-13.86,;16.66,-12.7,;16.73,-14.12,;15.43,-14.83,;15.12,-16.27,;21.68,-11.76,;22.86,-10.77,;24.32,-11.29,;25.45,-10.34,)|
BDBM50296749 Brc1ccc(NC(=O)OC2CN3CCC2C3)cc1 |THB:8:9:12.13:15|
BDBM50296719 COc1cccc(OC(=O)N2CCN3CCC2CC3)c1 |TLB:8:10:15.14:17.18,(1.83,-7.16,;1.55,-5.64,;.11,-5.11,;-.17,-3.58,;-1.63,-3.06,;-2.81,-4.06,;-2.53,-5.57,;-3.7,-6.56,;-5.16,-6.04,;-5.43,-4.52,;-6.34,-7.03,;-5.98,-8.51,;-6.98,-7.79,;-8.36,-7.85,;-8.44,-6.14,;-7.82,-5,;-7.75,-6.41,;-9.05,-7.12,;-9.36,-8.56,;-1.08,-6.1,)|
BDBM50296720 COc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 |TLB:7:9:14.13:16.17,(36.81,4.41,;35.35,4.94,;34.17,3.94,;34.44,2.42,;33.26,1.42,;31.82,1.96,;30.63,.96,;29.18,1.48,;28.91,3.01,;28,.49,;28.37,-.98,;27.36,-.26,;25.97,-.33,;25.89,1.38,;26.52,2.53,;26.58,1.12,;25.28,.41,;24.98,-1.04,;31.54,3.47,;32.71,4.46,)|
BDBM50296721 Cc1cccc(OC(=O)N2CCN3CCC2CC3)c1 |TLB:7:9:14.13:16.17,(23.73,2.25,;22.27,2.79,;22,4.31,;20.54,4.83,;19.36,3.84,;19.64,2.32,;18.46,1.33,;17.01,1.85,;16.73,3.37,;15.83,.86,;16.19,-.62,;15.18,.1,;13.8,.03,;13.72,1.74,;14.35,2.9,;14.41,1.47,;13.11,.77,;12.81,-.67,;21.08,1.79,)|
BDBM50296722 Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 |TLB:6:8:13.12:15.16,(11.85,5.86,;10.66,4.86,;10.94,3.34,;9.75,2.35,;8.3,2.88,;7.12,1.88,;5.67,2.41,;5.4,3.93,;4.48,1.41,;4.85,-.06,;3.85,.66,;2.47,.59,;2.39,2.31,;3,3.45,;3.07,2.03,;1.77,1.33,;1.47,-.12,;8.03,4.39,;9.2,5.39,)|
BDBM50296723 Brc1ccccc1OC(=O)N1CCN2CCC1CC2 |TLB:8:10:15.14:17.18,(-1.38,.74,;-1.65,2.25,;-.47,3.25,;-.74,4.77,;-2.2,5.3,;-3.38,4.3,;-3.11,2.79,;-4.29,1.79,;-5.74,2.32,;-6.01,3.84,;-6.92,1.32,;-6.56,-.15,;-7.56,.57,;-8.94,.5,;-9.02,2.21,;-8.4,3.37,;-8.33,1.94,;-9.63,1.24,;-9.94,-.21,)|
BDBM50296724 Brc1cccc(OC(=O)N2CCN3CCC2CC3)c1 |TLB:7:9:14.13:16.17,(35.7,-48.55,;34.25,-48.03,;33.98,-46.5,;32.51,-45.98,;31.34,-46.98,;31.62,-48.49,;30.44,-49.49,;28.98,-48.96,;28.71,-47.44,;27.8,-49.95,;28.17,-51.43,;27.16,-50.71,;25.78,-50.77,;25.7,-49.07,;26.32,-47.91,;26.39,-49.33,;25.09,-50.04,;24.79,-51.48,;33.07,-49.02,)|
BDBM50296725 Clc1ccccc1OC(=O)N1CCN2CCC1CC2 |TLB:8:10:15.14:17.18,(12.15,-50.36,;11.88,-48.85,;13.06,-47.85,;12.79,-46.33,;11.33,-45.8,;10.15,-46.8,;10.43,-48.32,;9.25,-49.31,;7.8,-48.78,;7.53,-47.26,;6.62,-49.78,;6.98,-51.26,;5.98,-50.53,;4.59,-50.6,;4.52,-48.89,;5.13,-47.74,;5.2,-49.16,;3.9,-49.86,;3.6,-51.31,)|
BDBM50296726 Clc1cccc(OC(=O)N2CCN3CCC2CC3)c1 |TLB:7:9:14.13:16.17,(2.4,-48.55,;.95,-48.03,;.68,-46.5,;-.79,-45.98,;-1.96,-46.98,;-1.68,-48.49,;-2.86,-49.49,;-4.32,-48.96,;-4.59,-47.44,;-5.5,-49.95,;-5.13,-51.43,;-6.14,-50.71,;-7.52,-50.77,;-7.6,-49.07,;-6.98,-47.91,;-6.91,-49.33,;-8.21,-50.04,;-8.51,-51.48,;-.24,-49.02,)|
BDBM50296727 Clc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 |TLB:6:8:13.12:15.16,(35.17,-37.92,;33.99,-38.92,;34.26,-40.44,;33.08,-41.43,;31.63,-40.9,;30.45,-41.9,;29,-41.37,;28.73,-39.85,;27.82,-42.37,;28.18,-43.84,;27.18,-43.12,;25.79,-43.19,;25.72,-41.48,;26.33,-40.32,;26.4,-41.74,;25.1,-42.45,;24.8,-43.89,;31.35,-39.39,;32.53,-38.39,)|
BDBM50296728 Fc1cccc(OC(=O)N2CCN3CCC2CC3)c1 |TLB:7:9:14.13:16.17,(22.94,-41.26,;21.49,-40.73,;21.22,-39.21,;19.75,-38.69,;18.58,-39.68,;18.86,-41.2,;17.68,-42.19,;16.22,-41.67,;15.95,-40.15,;15.04,-42.66,;15.41,-44.14,;14.4,-43.41,;13.02,-43.48,;12.94,-41.77,;13.56,-40.62,;13.63,-42.04,;12.33,-42.74,;12.03,-44.19,;20.3,-41.73,)|
BDBM50296729 Fc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 |TLB:6:8:13.12:15.16,(12,-37.68,;10.82,-38.68,;11.09,-40.2,;9.91,-41.19,;8.46,-40.66,;7.28,-41.66,;5.83,-41.13,;5.56,-39.61,;4.65,-42.13,;5.01,-43.6,;4.01,-42.88,;2.62,-42.95,;2.55,-41.24,;3.17,-40.08,;3.23,-41.5,;1.93,-42.21,;1.63,-43.65,;8.19,-39.15,;9.36,-38.15,)|
BDBM50296730 O=C(Oc1ccccc1)N1CCN2CCC1CC2 |TLB:1:9:14.13:16.17,(-5.08,4.31,;-5.08,2.76,;-3.74,1.99,;-2.4,2.77,;-1.06,2,;.28,2.77,;.27,4.32,;-1.08,5.09,;-2.41,4.31,;-6.42,1.98,;-6.05,.51,;-7.06,1.23,;-8.44,1.16,;-8.52,2.88,;-7.9,4.03,;-7.83,2.61,;-9.13,1.9,;-9.44,.45,)|
BDBM50296731 Brc1ccc(cc1)S(=O)(=O)N1CCN2CCC1CC2 |TLB:7:10:15.14:17.18,(15.02,-35.01,;13.57,-34.49,;12.39,-35.48,;10.94,-34.96,;10.67,-33.44,;11.84,-32.44,;13.29,-32.96,;9.22,-32.91,;8.12,-31.81,;10.31,-31.8,;8.04,-33.91,;8.4,-35.38,;7.4,-34.66,;6.01,-34.73,;5.94,-33.02,;6.56,-31.87,;6.62,-33.29,;5.32,-33.99,;5.02,-35.44,)|
BDBM50296732 O=C(OCc1ccccc1)N1CCN2CCC1CC2 |TLB:1:10:15.14:17.18,(-5.26,-30.83,;-4.99,-32.35,;-3.54,-32.88,;-2.36,-31.88,;-.91,-32.41,;-.64,-33.93,;.81,-34.45,;1.99,-33.46,;1.71,-31.93,;.26,-31.41,;-6.18,-33.35,;-5.81,-34.82,;-6.82,-34.1,;-8.2,-34.17,;-8.28,-32.46,;-7.66,-31.31,;-7.59,-32.72,;-8.89,-33.43,;-9.19,-34.88,)|
BDBM50296733 S=C(Oc1ccccc1)N1CCN2CCC1CC2 |TLB:1:9:14.13:16.17,(30.03,-23.84,;30.3,-25.36,;31.76,-25.89,;32.94,-24.89,;34.38,-25.42,;35.57,-24.43,;35.3,-22.91,;33.83,-22.38,;32.66,-23.38,;29.12,-26.36,;29.49,-27.84,;28.48,-27.11,;27.1,-27.18,;27.02,-25.47,;27.64,-24.32,;27.71,-25.73,;26.4,-26.44,;26.11,-27.89,)|
BDBM50296734 Brc1ccc(CC(=O)N2CCN3CCC2CC3)cc1 |TLB:6:8:13.12:15.16,(12.94,-20.71,;11.76,-21.71,;12.03,-23.23,;10.85,-24.22,;9.4,-23.69,;8.22,-24.69,;6.77,-24.16,;6.5,-22.64,;5.59,-25.15,;5.95,-26.63,;4.95,-25.91,;3.56,-25.97,;3.49,-24.27,;4.11,-23.11,;4.17,-24.53,;2.87,-25.24,;2.57,-26.68,;9.12,-22.18,;10.3,-21.18,)|
BDBM50296735 Brc1ccc(NC(=O)N2CCN3CCC2CC3)cc1 |TLB:6:8:13.12:15.16,(1.37,-20.41,;.19,-21.41,;.46,-22.93,;-.72,-23.92,;-2.17,-23.39,;-3.35,-24.39,;-4.8,-23.86,;-5.07,-22.34,;-5.98,-24.85,;-5.62,-26.33,;-6.63,-25.61,;-8.01,-25.67,;-8.09,-23.97,;-7.47,-22.81,;-7.4,-24.23,;-8.7,-24.94,;-9,-26.38,;-2.45,-21.88,;-1.27,-20.88,)|
BDBM50296736 C[C@@H]1CN([C@@H](C)CN1)C(=O)Oc1ccc(Br)cc1 |r|
BDBM50296737 C[C@H]1CN(C[C@@H](C)N1)C(=O)Oc1ccc(Br)cc1 |r|
BDBM50296738 C[C@@H]1CN(CCN1)C(=O)Oc1ccc(Br)cc1 |r|
BDBM50296739 CN1CCCN(CC1)C(=O)Oc1ccc(Br)cc1
BDBM50309879 Clc1cnc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(32.86,-26.98,;31.33,-27.22,;30.35,-26.01,;28.83,-26.25,;28.27,-27.69,;26.83,-28.23,;26.89,-29.77,;28.39,-30.18,;29.24,-28.9,;30.77,-28.66,;25.56,-30.54,;25.93,-32.01,;24.92,-31.29,;23.55,-31.36,;23.47,-29.65,;24.09,-28.51,;24.15,-29.92,;22.85,-30.62,;22.55,-32.06,)|
BDBM50309881 Cc1ccc2nc(oc2n1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(8.89,-38.74,;8.34,-40.19,;9.31,-41.4,;8.75,-42.84,;7.22,-43.07,;6.37,-44.35,;4.87,-43.94,;4.81,-42.41,;6.26,-41.86,;6.81,-40.43,;3.54,-44.72,;3.91,-46.18,;2.91,-45.46,;1.53,-45.53,;1.45,-43.83,;2.07,-42.68,;2.13,-44.09,;.84,-44.8,;.54,-46.24,)|
BDBM50309882 N#Cc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:7:11:16.15:18.19,(18.05,-37.42,;17.5,-38.87,;16.94,-40.32,;17.92,-41.53,;17.36,-42.97,;15.83,-43.2,;14.98,-44.48,;13.48,-44.07,;13.42,-42.54,;14.86,-41.99,;15.42,-40.56,;12.15,-44.85,;12.52,-46.31,;11.51,-45.59,;10.14,-45.66,;10.06,-43.96,;10.68,-42.81,;10.74,-44.22,;9.45,-44.93,;9.15,-46.37,)|
BDBM50309887 Cc1nc2nc(oc2cc1F)N1CCN2CCC1CC2 |TLB:5:11:16.15:18.19,(31.85,-.7,;30.32,-.94,;29.76,-2.38,;28.23,-2.62,;27.38,-3.9,;25.89,-3.49,;25.83,-1.95,;27.27,-1.41,;27.82,.03,;29.35,.27,;29.91,1.72,;24.56,-4.26,;24.92,-5.73,;23.92,-5.01,;22.54,-5.08,;22.47,-3.37,;23.08,-2.23,;23.15,-3.64,;21.85,-4.34,;21.55,-5.78,)|
BDBM50309888 Cc1nc2nc(oc2cc1Cl)N1CCN2CCC1CC2 |TLB:5:11:16.15:18.19,(1.04,-10.22,;-.49,-10.46,;-1.05,-11.9,;-2.58,-12.13,;-3.43,-13.41,;-4.92,-13,;-4.98,-11.47,;-3.54,-10.92,;-2.99,-9.49,;-1.46,-9.25,;-.9,-7.79,;-6.25,-13.78,;-5.89,-15.24,;-6.89,-14.52,;-8.27,-14.59,;-8.34,-12.89,;-7.73,-11.74,;-7.66,-13.15,;-8.96,-13.86,;-9.26,-15.3,)|
BDBM50309889 CCc1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:7:11:16.15:18.19,(12.49,-11.15,;11.52,-9.95,;9.99,-10.18,;9.01,-8.97,;7.49,-9.21,;6.93,-10.65,;5.49,-11.2,;5.55,-12.73,;7.05,-13.14,;7.9,-11.86,;9.43,-11.63,;4.22,-13.5,;4.59,-14.97,;3.58,-14.25,;2.21,-14.32,;2.13,-12.61,;2.75,-11.47,;2.81,-12.88,;1.52,-13.58,;1.22,-15.03,)|
BDBM50309894 COc1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:7:11:16.15:18.19,(28.27,-20.16,;26.94,-19.37,;25.59,-20.13,;24.61,-18.93,;23.09,-19.17,;22.53,-20.6,;21.09,-21.15,;21.15,-22.68,;22.64,-23.09,;23.5,-21.81,;25.02,-21.58,;19.82,-23.46,;20.19,-24.92,;19.18,-24.2,;17.8,-24.27,;17.73,-22.57,;18.35,-21.42,;18.41,-22.83,;17.11,-23.54,;16.81,-24.98,)|
BDBM50300816 Cc1cccc(NC(=O)CCCCN2CCCCC2)c1
BDBM50309861 Cc1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(20.91,-29.51,;19.38,-29.74,;18.4,-28.53,;16.88,-28.77,;16.32,-30.21,;14.88,-30.76,;14.94,-32.29,;16.44,-32.7,;17.29,-31.42,;18.82,-31.19,;13.61,-33.07,;13.98,-34.53,;12.97,-33.81,;11.6,-33.88,;11.52,-32.18,;12.14,-31.03,;12.2,-32.44,;10.91,-33.15,;10.61,-34.59,)|
BDBM50309862 C1CN2CCC1N(CC2)c1nc2ccccc2o1 |TLB:9:6:0.1:4.3,(3.81,3.82,;3.19,2.68,;3.27,.97,;2.28,.27,;2.58,1.71,;3.87,2.41,;5.28,1.79,;5.65,.32,;4.64,1.04,;6.61,2.56,;8.11,2.15,;8.96,3.43,;10.49,3.66,;11.05,5.11,;10.07,6.32,;8.55,6.08,;7.99,4.64,;6.55,4.09,)|
BDBM50309863 Fc1ccc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(22.74,5.07,;21.21,4.83,;20.23,6.04,;18.71,5.8,;18.15,4.37,;16.71,3.82,;16.77,2.29,;18.27,1.88,;19.12,3.16,;20.65,3.39,;15.44,1.51,;15.81,.04,;14.8,.77,;13.43,.7,;13.35,2.4,;13.97,3.55,;14.03,2.13,;12.74,1.43,;12.44,-.01,)|
BDBM50309864 Clc1ccc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(33.87,4.67,;32.34,4.44,;31.36,5.65,;29.84,5.41,;29.28,3.97,;27.84,3.42,;27.9,1.89,;29.4,1.48,;30.25,2.76,;31.78,2.99,;26.57,1.11,;26.94,-.35,;25.94,.37,;24.56,.3,;24.48,2.01,;25.1,3.15,;25.16,1.74,;23.87,1.03,;23.57,-.41,)|
BDBM50309865 Brc1ccc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(.18,-3.78,;-1.35,-4.01,;-2.33,-2.8,;-3.85,-3.04,;-4.41,-4.48,;-5.85,-5.03,;-5.79,-6.56,;-4.3,-6.97,;-3.44,-5.69,;-1.92,-5.46,;-7.12,-7.33,;-6.75,-8.8,;-7.76,-8.08,;-9.13,-8.15,;-9.21,-6.44,;-8.59,-5.3,;-8.53,-6.71,;-9.82,-7.41,;-10.12,-8.86,)|
BDBM50309866 Cc1ccc2oc(nc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(11.7,-3.08,;10.17,-3.31,;9.19,-2.1,;7.67,-2.34,;7.11,-3.78,;5.67,-4.33,;5.73,-5.86,;7.23,-6.27,;8.08,-4.99,;9.61,-4.76,;4.4,-6.63,;4.77,-8.1,;3.76,-7.38,;2.39,-7.45,;2.31,-5.74,;2.93,-4.6,;2.99,-6.01,;1.7,-6.71,;1.4,-8.15,)|
BDBM50309867 Cc1ccc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(21.08,.1,;20.52,-1.35,;21.5,-2.56,;20.93,-4,;19.41,-4.23,;18.55,-5.51,;17.06,-5.1,;17,-3.57,;18.44,-3.02,;19,-1.59,;15.73,-5.88,;16.1,-7.34,;15.09,-6.62,;13.72,-6.69,;13.64,-4.99,;14.26,-3.84,;14.32,-5.25,;13.03,-5.96,;12.73,-7.4,)|
BDBM50309868 C1CN2CCC1N(CC2)c1nc2ncccc2o1 |TLB:9:6:0.1:4.3,(27.22,-2.94,;26.61,-4.09,;26.68,-5.8,;25.69,-6.51,;25.99,-5.06,;27.29,-4.36,;28.7,-4.98,;29.07,-6.45,;28.06,-5.73,;30.03,-4.21,;31.53,-4.62,;32.38,-3.34,;33.91,-3.1,;34.48,-1.66,;33.5,-.45,;31.97,-.69,;31.42,-2.12,;29.97,-2.67,)|
BDBM50309869 C1CN2CCC1N(CC2)c1nc2cnccc2o1 |TLB:9:6:0.1:4.3,(-8.72,-14.81,;-9.34,-15.95,;-9.26,-17.66,;-10.25,-18.37,;-9.95,-16.93,;-8.65,-16.22,;-7.24,-16.85,;-6.87,-18.32,;-7.88,-17.59,;-5.91,-16.07,;-4.41,-16.48,;-3.56,-15.2,;-2.03,-14.96,;-1.46,-13.52,;-2.44,-12.31,;-3.97,-12.55,;-4.53,-13.99,;-5.97,-14.53,)|
BDBM50309870 C1CN2CCC1N(CC2)c1nc2ccncc2o1 |TLB:9:6:0.1:4.3,(2.9,-13.33,;2.28,-14.48,;2.36,-16.19,;1.37,-16.9,;1.67,-15.45,;2.96,-14.75,;4.37,-15.37,;4.74,-16.84,;3.74,-16.12,;5.71,-14.6,;7.2,-15.01,;8.06,-13.72,;9.59,-13.49,;10.15,-12.04,;9.18,-10.83,;7.65,-11.07,;7.09,-12.51,;5.65,-13.06,)|
BDBM50309871 C1CN2CCC1N(CC2)c1nc2cccnc2o1 |TLB:9:6:0.1:4.3,(13.79,-11.99,;13.17,-13.13,;13.25,-14.84,;12.26,-15.55,;12.56,-14.11,;13.86,-13.4,;15.27,-14.03,;15.64,-15.5,;14.63,-14.77,;16.6,-13.25,;18.1,-13.66,;18.95,-12.38,;20.48,-12.14,;21.05,-10.7,;20.07,-9.49,;18.54,-9.73,;17.98,-11.17,;16.54,-11.71,)|
BDBM50309872 Brc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(31.84,-7.59,;31.28,-9.04,;32.26,-10.25,;31.7,-11.69,;30.17,-11.93,;29.32,-13.21,;27.82,-12.8,;27.76,-11.26,;29.2,-10.72,;29.76,-9.28,;26.49,-13.57,;26.86,-15.04,;25.85,-14.32,;24.48,-14.39,;24.4,-12.68,;25.02,-11.54,;25.08,-12.95,;23.79,-13.65,;23.49,-15.09,)|
BDBM50309873 Clc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(-1.41,-19.11,;-1.97,-20.56,;-.99,-21.77,;-1.55,-23.21,;-3.08,-23.45,;-3.94,-24.73,;-5.43,-24.32,;-5.49,-22.78,;-4.05,-22.24,;-3.49,-20.8,;-6.76,-25.09,;-6.39,-26.56,;-7.4,-25.84,;-8.78,-25.91,;-8.85,-24.2,;-8.23,-23.06,;-8.17,-24.47,;-9.47,-25.17,;-9.77,-26.61,)|
BDBM50309874 Fc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(8.59,-18.46,;8.03,-19.91,;9,-21.12,;8.44,-22.56,;6.91,-22.8,;6.06,-24.08,;4.57,-23.67,;4.5,-22.13,;5.95,-21.59,;6.5,-20.15,;3.23,-24.44,;3.6,-25.91,;2.6,-25.19,;1.22,-25.26,;1.14,-23.55,;1.76,-22.41,;1.82,-23.82,;.53,-24.52,;.23,-25.96,)|
BDBM50309875 Cc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(18.8,-18.14,;18.24,-19.59,;19.22,-20.8,;18.66,-22.24,;17.13,-22.47,;16.28,-23.76,;14.78,-23.34,;14.72,-21.81,;16.16,-21.26,;16.72,-19.83,;13.45,-24.12,;13.82,-25.59,;12.81,-24.86,;11.44,-24.93,;11.36,-23.23,;11.98,-22.08,;12.04,-23.5,;10.75,-24.2,;10.45,-25.64,)|
BDBM50309876 CCc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:7:11:16.15:18.19,(30.33,-18.3,;28.77,-18.33,;28.02,-19.69,;28.99,-20.9,;28.43,-22.34,;26.9,-22.57,;26.05,-23.85,;24.56,-23.44,;24.5,-21.91,;25.94,-21.36,;26.49,-19.93,;23.23,-24.22,;23.59,-25.68,;22.59,-24.96,;21.21,-25.03,;21.14,-23.33,;21.76,-22.18,;21.82,-23.6,;20.52,-24.3,;20.22,-25.74,)|
BDBM50305372 CNC1CCN(C1)c1ccc(nn1)-c1ccccc1
BDBM50300793 CC(C)Oc1ccccc1-c1ccc(NC(=O)CCCCN2CCCCC2)cc1
BDBM50300794 Fc1ccc(c(F)c1)-c1ccc(NC(=O)CCCCN2CCCCC2)cc1
BDBM50300795 CC(=O)N1CCCN(CCCCC(=O)Nc2ccc(cc2)-c2cccnc2)CC1
BDBM50300796 O=C(CCCCN1CCCCCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50300797 CCN(CC)C(=O)C1CCCN(CCCCC(=O)Nc2ccc(cc2)-c2cccnc2)C1
BDBM50300798 CN1CCN(CCCCC(=O)Nc2ccc(cc2)-c2cccnc2)CC1
BDBM50300799 CN(CCCCC(=O)Nc1ccc(cc1)-c1cccnc1)CCc1ccccn1
BDBM50300800 CC(=O)N1CCN(CCCCC(=O)Nc2ccc(cc2)-c2cccnc2)CC1
BDBM50300801 COc1ccccc1N1CCN(CCCCC(=O)Nc2ccc(cc2)-c2cccnc2)CC1
BDBM50300802 O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50300803 O=C(CCCCN1CCCCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50300804 COc1ccc(N2CCN(CCCCNC(=O)c3ccc(cc3)[N+]([O-])=O)CC2)c(OC)c1
BDBM50300805 COc1ccc(N2CCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)c(OC)c1
BDBM50300806 COc1ccc(N2CCN(CCCCNC(=O)c3ccc(cc3)-c3ccccc3)CC2)c(OC)c1
BDBM50300807 COc1ccc(N2CCN(CCCCNC(=O)c3ccc(cc3)-c3ccccc3OC)CC2)c(OC)c1
BDBM50300808 COc1ccc(N2CCN(CCCCNC(=O)c3ccc(cc3)-c3ccccc3C)CC2)c(OC)c1
BDBM50300809 COc1ccc(N2CCN(CCCCNC(=O)c3ccc(cc3)-c3ccccc3Cl)CC2)c(OC)c1
BDBM50300810 COc1ccc(N2CCN(CCCCNC(=O)c3ccc(cc3)-c3ccccc3F)CC2)c(OC)c1
BDBM50300811 COc1ccc(N2CCN(CCCCNC(=O)c3ccc(cc3)-c3ccccn3)CC2)c(OC)c1
BDBM50300812 Brc1cccc(c1)-c1ccc(NC(=O)CCCCN2CCCCC2)cc1
BDBM50300813 CC(=O)Nc1cccc(c1)-c1ccc(NC(=O)CCCCN2CCCCC2)cc1
BDBM50300814 CC(=O)c1cccc(c1)-c1ccc(NC(=O)CCCCN2CCCCC2)cc1
BDBM50300815 NC(=O)c1cccc(c1)-c1ccc(NC(=O)CCCCN2CCCCC2)cc1
BDBM50300817 O=C(CCCCN1CCCCC1)Nc1ccc(cc1)-c1ccc2OCOc2c1
BDBM50300818 O=C(CCCCN1CCCCC1)Nc1ccc(cc1)-c1ccc2ncccc2c1
BDBM50300819 Brc1ccc(cc1)-c1ccc(NC(=O)CCCCN2CCCCC2)cc1
BDBM50309880 C1CN2CCC1N(CC2)c1nc2cc(cnc2o1)-c1ccccc1 |TLB:9:6:0.1:4.3,(-10.27,-43.52,;-10.9,-44.66,;-10.81,-46.36,;-11.81,-47.07,;-11.51,-45.63,;-10.21,-44.93,;-8.8,-45.55,;-8.44,-47.01,;-9.44,-46.29,;-7.48,-44.78,;-5.99,-45.19,;-5.14,-43.91,;-3.61,-43.68,;-3.05,-42.24,;-4.03,-41.03,;-5.55,-41.27,;-6.1,-42.7,;-7.54,-43.25,;-1.71,-41.48,;-.39,-42.27,;.96,-41.51,;.97,-39.96,;-.37,-39.18,;-1.71,-39.94,)|
BDBM50309883 C1CN2CCC1N(CC2)c1nc2ncc(cc2o1)-c1cc[nH]n1 |TLB:9:6:0.1:4.3,(22.19,-41.04,;21.57,-42.18,;21.65,-43.89,;20.66,-44.59,;20.96,-43.15,;22.25,-42.45,;23.66,-43.07,;24.03,-44.54,;23.02,-43.82,;24.99,-42.3,;26.48,-42.71,;27.33,-41.43,;28.86,-41.2,;29.42,-39.76,;28.45,-38.55,;26.92,-38.79,;26.37,-40.22,;24.93,-40.77,;28.93,-37.07,;30.39,-36.6,;30.41,-35.04,;28.93,-34.55,;28.01,-35.81,)|
BDBM50309884 C1CN2CCC1N(CC2)c1nc2ncc(cc2o1)-c1cccnc1 |TLB:9:6:0.1:4.3,(-8.88,-.92,;-9.5,-2.06,;-9.42,-3.76,;-10.43,-4.47,;-10.12,-3.03,;-8.82,-2.33,;-7.41,-2.95,;-7.05,-4.42,;-8.05,-3.7,;-6.09,-2.18,;-4.59,-2.59,;-3.74,-1.31,;-2.22,-1.07,;-1.65,.37,;-2.63,1.57,;-4.15,1.33,;-4.71,-.1,;-6.15,-.65,;-2.15,3.05,;-3.19,4.2,;-2.71,5.67,;-1.19,6,;-.15,4.85,;-.63,3.37,)|
BDBM50309885 C1CN2CCC1N(CC2)c1nc2ncc(cc2o1)-c1cncnc1 |TLB:9:6:0.1:4.3,(2.08,-1.36,;1.46,-2.5,;1.54,-4.2,;.55,-4.91,;.85,-3.47,;2.14,-2.77,;3.55,-3.39,;3.91,-4.86,;2.91,-4.14,;4.88,-2.62,;6.37,-3.03,;7.22,-1.75,;8.75,-1.51,;9.31,-.07,;8.33,1.13,;6.81,.89,;6.26,-.54,;4.82,-1.09,;8.81,2.61,;10.33,2.93,;10.82,4.41,;9.78,5.56,;8.25,5.24,;7.77,3.76,)|
BDBM50309886 C1CN2CCC1N(CC2)c1nc2ncc(Oc3ccccc3)cc2o1 |TLB:9:6:0.1:4.3,(12.67,-1.62,;12.06,-2.77,;12.13,-4.47,;11.15,-5.17,;11.44,-3.73,;12.74,-3.03,;14.14,-3.65,;14.51,-5.12,;13.51,-4.4,;15.47,-2.88,;16.96,-3.29,;17.81,-2.01,;19.34,-1.78,;19.9,-.34,;18.92,.87,;19.48,2.32,;20.83,3.08,;22.17,2.29,;23.52,3.05,;23.53,4.6,;22.18,5.39,;20.84,4.62,;17.4,.63,;16.85,-.81,;15.41,-1.35,)|
BDBM50309890 CC(C)c1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:8:12:17.16:19.20,(22.84,-11.83,;22.02,-10.51,;22.76,-9.15,;20.48,-10.55,;19.5,-9.35,;17.98,-9.59,;17.42,-11.02,;15.98,-11.57,;16.04,-13.1,;17.53,-13.51,;18.39,-12.23,;19.91,-12,;14.71,-13.87,;15.08,-15.34,;14.07,-14.62,;12.7,-14.69,;12.62,-12.98,;13.24,-11.84,;13.3,-13.25,;12.01,-13.96,;11.71,-15.4,)|
BDBM50309891 C1CCC(C1)c1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:10:14:19.18:21.22,(36.18,-10.06,;35.94,-8.53,;34.41,-8.28,;33.71,-9.66,;34.8,-10.75,;32.18,-9.9,;31.21,-8.69,;29.69,-8.93,;29.13,-10.36,;27.69,-10.91,;27.75,-12.44,;29.24,-12.85,;30.1,-11.57,;31.62,-11.34,;26.42,-13.21,;26.79,-14.68,;25.79,-13.96,;24.41,-14.03,;24.34,-12.33,;24.95,-11.18,;25.02,-12.59,;23.72,-13.3,;23.42,-14.73,)|
BDBM50309892 C1CN2CCC1N(CC2)c1nc2nc(ccc2o1)-c1ccccc1 |TLB:9:6:0.1:4.3,(-8.33,-22.75,;-8.95,-23.89,;-8.87,-25.59,;-9.86,-26.3,;-9.56,-24.86,;-8.27,-24.16,;-6.86,-24.78,;-6.49,-26.25,;-7.5,-25.53,;-5.53,-24.01,;-4.04,-24.42,;-3.19,-23.14,;-1.66,-22.9,;-1.1,-21.46,;-2.07,-20.26,;-3.6,-20.5,;-4.15,-21.93,;-5.59,-22.48,;.25,-20.71,;1.57,-21.5,;2.92,-20.74,;2.94,-19.2,;1.6,-18.41,;.26,-19.17,)|
BDBM50309893 Fc1ccccc1-c1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:12:16:21.20:23.24,(13.59,-22.93,;13.62,-21.39,;14.96,-20.63,;14.98,-19.08,;13.64,-18.29,;12.3,-19.05,;12.29,-20.59,;10.94,-21.35,;9.97,-20.14,;8.45,-20.38,;7.89,-21.81,;6.45,-22.36,;6.51,-23.89,;8,-24.3,;8.86,-23.02,;10.38,-22.79,;5.18,-24.67,;5.55,-26.13,;4.55,-25.41,;3.17,-25.48,;3.1,-23.78,;3.71,-22.63,;3.77,-24.05,;2.48,-24.75,;2.18,-26.19,)|
BDBM50309877 CCC(C)c1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:9:13:18.17:20.21,(.6,-27.45,;-.16,-28.81,;-1.71,-28.84,;-2.51,-27.51,;-2.46,-30.2,;-1.49,-31.4,;-2.05,-32.84,;-3.58,-33.08,;-4.43,-34.36,;-5.92,-33.95,;-5.98,-32.41,;-4.54,-31.87,;-3.99,-30.43,;-7.25,-34.72,;-6.88,-36.19,;-7.89,-35.46,;-9.26,-35.53,;-9.34,-33.83,;-8.72,-32.69,;-8.66,-34.1,;-9.95,-34.8,;-10.25,-36.24,)|
BDBM50309878 C1CN2CCC1N(CC2)c1nc2ncc(cc2o1)-c1ccccc1 |TLB:9:6:0.1:4.3,(.58,-33.05,;-.04,-34.19,;.04,-35.89,;-.95,-36.59,;-.65,-35.16,;.64,-34.46,;2.04,-35.08,;2.41,-36.54,;1.4,-35.82,;3.36,-34.31,;4.85,-34.72,;5.7,-33.44,;7.22,-33.21,;7.78,-31.77,;6.8,-30.57,;5.29,-30.81,;4.74,-32.24,;3.3,-32.78,;7.56,-29.22,;9.11,-29.2,;9.86,-27.86,;9.07,-26.53,;7.52,-26.55,;6.77,-27.9,)|
BDBM50309895 C1CN2CCC1N(CC2)c1nc2nc(Oc3ccccc3)ccc2o1 |TLB:9:6:0.1:4.3,(28.2,-22.15,;27.59,-23.29,;27.66,-25,;26.67,-25.7,;26.97,-24.26,;28.26,-23.56,;29.67,-24.18,;30.04,-25.65,;29.04,-24.93,;31,-23.41,;32.49,-23.82,;33.35,-22.54,;34.87,-22.31,;35.43,-20.87,;36.78,-20.11,;38.11,-20.89,;38.09,-22.44,;39.42,-23.23,;40.77,-22.47,;40.78,-20.92,;39.45,-20.13,;34.46,-19.66,;32.94,-19.9,;32.38,-21.33,;30.94,-21.88,)|
BDBM50309896 C1CCN(CC1)c1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:11:15:20.19:22.23,(5.16,-33.93,;4.36,-35.26,;2.82,-35.24,;2.07,-33.89,;2.85,-32.56,;4.4,-32.58,;.53,-33.87,;-.35,-32.59,;-1.89,-32.71,;-2.56,-34.09,;-4.03,-34.52,;-4.1,-36.05,;-2.64,-36.58,;-1.69,-35.37,;-.15,-35.26,;-5.48,-36.72,;-5.23,-38.21,;-6.18,-37.41,;-7.55,-37.37,;-7.49,-35.67,;-6.79,-34.58,;-6.84,-35.99,;-8.18,-36.59,;-8.6,-38,)|
BDBM50309897 C1CCN(C1)c1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:10:14:19.18:21.22,(20.91,-33.41,;20.89,-31.87,;19.42,-31.41,;18.52,-32.67,;19.45,-33.91,;16.98,-32.69,;16,-31.49,;14.48,-31.72,;13.92,-33.16,;12.48,-33.7,;12.54,-35.24,;14.04,-35.65,;14.89,-34.37,;16.41,-34.13,;11.22,-36.01,;11.58,-37.48,;10.58,-36.75,;9.2,-36.82,;9.13,-35.12,;9.75,-33.98,;9.81,-35.39,;8.51,-36.09,;8.21,-37.53,)|
BDBM50319960 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccccc1 |r|
BDBM50319961 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2occc2c1 |r|
BDBM50319962 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2sccc2c1 |r|
BDBM50319963 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2[nH]ncc2c1 |r|
BDBM50319964 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50319965 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F |r|
BDBM50319966 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1cccc2[nH]ccc12 |r|
BDBM50319967 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2cc[nH]c2c1 |r|
BDBM50319927 Clc1ccc(nn1)N1C[C@@H]2C[C@H]1CN2 |r|
BDBM50319928 Clc1ccc(nn1)N1C[C@H]2C[C@@H]1CN2 |r|
BDBM50319929 CN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1 |r|
BDBM50319930 CN1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nn1 |r|
BDBM50319931 C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1 |r|
BDBM50319932 C1N[C@H]2C[C@@H]1N(C2)c1ccc(nn1)-c1ccccc1 |r|
BDBM50319933 C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
BDBM50319935 C[N+]1(C)C[C@H]2C[C@@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
BDBM50319670 O=C(CCCCCN1CCCCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50319934 CN1C[C@H]2C[C@@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
BDBM50319936 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
BDBM50319937 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2occc2c1 |r|
BDBM50319938 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2sccc2c1 |r|
BDBM50319671 O=C(NCCCCN1CCCCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50319672 O=C(NCCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50319673 Fc1ccc(cc1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
BDBM50319674 O=C(NCCCCN1CCCCC1)Nc1ccc(cc1)-c1ccccc1
BDBM50319675 COc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
BDBM50319676 Fc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
BDBM50319677 Fc1ccc(cc1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
BDBM50319678 Fc1ccc(cn1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
BDBM50319679 O=C(NCCCCN1CCCCC1)Nc1ccc(cc1)-c1ccccn1
BDBM50319680 O=C(NCCCCN1CCCCC1)Nc1ccc(nc1)-c1ccccc1
BDBM50319681 COc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
BDBM50319682 Fc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
BDBM50319683 Fc1ccc(cn1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
BDBM50319684 O=C(NCCCCN1CCCCC1)Nc1ccc(nc1)-c1ccccn1
BDBM50319939 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2[nH]ncc2c1 |r|
BDBM50319940 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50319941 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F |r|
BDBM50319942 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1cccc2[nH]ccc12 |r|
BDBM50319943 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2cc[nH]c2c1 |r|
BDBM50319944 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2[nH]c(C)cc2c1 |r|
BDBM50319945 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccccc1 |r|
BDBM50319946 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2occc2c1 |r|
BDBM50319947 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2sccc2c1 |r|
BDBM50319948 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2[nH]ncc2c1 |r|
BDBM50319949 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50319950 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F |r|
BDBM50319951 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1cccc2[nH]ccc12 |r|
BDBM50319952 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2cc[nH]c2c1 |r|
BDBM50319953 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccccc1 |r|
BDBM50319954 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2occc2c1 |r|
BDBM50319955 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2sccc2c1 |r|
BDBM50319956 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2[nH]ncc2c1 |r|
BDBM50319957 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50319958 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F |r|
BDBM50319959 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1cccc2[nH]ccc12 |r|
BDBM50312545 Clc1ncc(cc1-c1ccccc1)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:4:13:16.17:19|
BDBM50320559 COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(O)c1 |c:11|
BDBM50320560 Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:10|
BDBM50320561 FC(F)Oc1ccccc1\C=C1/CCCN=C1c1cccnc1 |c:16|
BDBM50320562 OCCN(CCO)c1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:16|
BDBM50320563 COc1cc(OC)c(\C=C2/CCCN=C2c2cccnc2)c(OC)c1 |c:13|
BDBM50320564 COc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:11|
BDBM50320565 COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC(C)C)c1 |c:11|
BDBM50320566 CC(=O)Nc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:13|
BDBM50320567 Oc1ccc(\C=C2/CCCN=C2c2cccnc2)c(O)c1 |c:10|
BDBM50321013 BrC1=NOC2CC3CNCC(C3)C12 |t:1,THB:1:12:7.8.9:11|
BDBM50321015 CN1OC2C(CC3CNCC2C3)C1=O |THB:2:3:7.8.9:11|
BDBM50320568 C1CN=C(\C(C1)=C\c1ccc2OCCOc2c1)c1cccnc1 |c:2|
BDBM50320569 CC(=O)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:13|
BDBM50321016 CN1OC2CC3CNCC(C3)C2C1=O |THB:12:11:6.7.8:10|
BDBM50321017 BrC1=NOC2CC3CCC(N3)C12 |t:1,THB:3:4:8.7:10,1:11:8.7:10|
BDBM50321018 BrC1=NOC2C3CCC(CC12)N3 |t:1,THB:1:10:6.7:11,3:4:6.7:11|
BDBM50321019 COC1=NOC2CC3CCC(N3)C12 |t:2,THB:4:5:9.8:11,2:12:9.8:11|
BDBM50320525 CSc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:11|
BDBM50320526 Nc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:10|
BDBM50320527 C1Oc2ccc(\C=C3/CCCN=C3c3cccnc3)cc2O1 |c:11|
BDBM50321020 COC1=NOC2C3CCC(CC12)N3 |t:2,THB:2:11:7.8:12,4:5:7.8:12|
BDBM50321021 CN1OC2CC3CCC(N3)C2C1=O |THB:2:3:7.6:9,11:10:7.6:9|
BDBM50321022 CN1OC2C3CCC(CC2C1=O)N3 |THB:10:9:5.6:12,2:3:5.6:12|
BDBM50321023 CC(=O)C1=CC[C@H]2CC[C@@H]1N2 |r,t:3,THB:1:3:8.7:10|
BDBM50320528 CCN(CC)c1ccc(\C=C2/CCCN=C2c2cccnc2)c(O)c1 |c:14|
BDBM50320529 CCC(CC)Oc1cc(OC)ccc1\C=C1/CCCN=C1c1cccnc1 |c:20|
BDBM50320530 CNc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:11|
BDBM50320531 CN(C)c1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:12|
BDBM50320532 C1CN=C(\C(C1)=C\c1ccc(cc1)N1CCOCC1)c1cccnc1 |c:2|
BDBM50320533 Cc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:10|
BDBM50320534 Cc1cc(O)cc(C)c1\C=C1/CCCN=C1c1cccnc1 |c:15|
BDBM50320535 CC(=O)c1ccc(C=C2CCCN=C2c2cccnc2)cc1 |w:7.6,c:12|
BDBM50320536 COc1cc(\C=C2/CCCN=C2c2cccnc2)cc(OC)c1OC |c:10|
BDBM50320537 FC(F)(F)Oc1ccccc1\C=C1/CCCN=C1c1cccnc1 |c:17|
BDBM50320538 C1CN=C(\C(C1)=C\c1cc2ccccc2o1)c1cccnc1 |c:2|
BDBM50320539 CCCCOc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:14|
BDBM50320540 COc1ccc(CC2CCCN=C2c2cccnc2)c(OC)c1 |c:11|
BDBM50320541 CC(C)(C)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:14|
BDBM50320542 COc1cc(ccc1C=C1CCCN=C1c1cccnc1)C(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |r,w:8.8,c:14|
BDBM50320543 N#Cc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:11|
BDBM50320544 Clc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:10|
BDBM50320545 CC(=O)Oc1ccccc1\C=C1/CCCN=C1c1cccnc1 |c:16|
BDBM50320546 CC(C)(C)C(=O)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:16|
BDBM50320547 FC(F)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:13|
BDBM50320548 C1CN=C(\C(C1)=C\c1ccccc1)c1cccnc1 |c:2|
BDBM50320549 Cc1cc(C)c(\C=C2/CCCN=C2c2cccnc2)c(C)c1 |c:11|
BDBM50320550 C1CN=C(\C(C1)=C\c1ccc(cc1)-n1ccnn1)c1cccnc1 |c:2|
BDBM50320551 FC(F)(F)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:14|
BDBM50320552 CCCc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:12|
BDBM50320553 COc1cccc(\C=C2/CCCN=C2c2cccnc2)c1 |c:12|
BDBM50320554 Cc1cc(\C=C2/CCCN=C2c2cccnc2)cc(C)c1O |c:9|
BDBM50320555 CC(C)(C)C(=O)Oc1ccccc1\C=C1/CCCN=C1c1cccnc1 |c:19|
BDBM50320556 COc1ccc2cc(\C=C3/CCCN=C3c3cccnc3)ccc2c1 |c:13|
BDBM50320557 Oc1cccc(\C=C2/CCCN=C2c2cccnc2)c1 |c:11|
BDBM50320558 COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC(C)=O)c1 |c:11|
BDBM50323585 Clc1cccc(Cn2cc(nn2)C(=O)NCC2CCN(Cc3ccccc3)CC2)c1
BDBM50323586 CN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1cn(Cc2ccccc2Cl)nn1
BDBM50323587 CCCc1c(cnn1-c1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1
BDBM50312546 Fc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312547 Fc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312548 Clc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312549 Clc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312550 Clc1ncc(cc1-c1cccc(Br)c1)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:4:14:17.18:20|
BDBM50312551 [O-][N+](=O)c1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
BDBM50312552 [O-][N+](=O)c1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
BDBM50312553 Nc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312554 Nc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312555 COc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:10:15:18.19:21|
BDBM50312556 COc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:10:15:18.19:21|
BDBM50312557 CN(C)c1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
BDBM50331016 C(N1CC2CCC1CC(=C2)c1cccnc1)c1ccccc1 |c:9|
BDBM50332834 COC1=NO[C@H](C1)[C@@H]1CCCN1 |r,t:2|
BDBM50332835 COC1=NO[C@@H](C1)[C@@H]1CCCN1 |r,t:2|
BDBM50332836 COC1=NO[C@H](C1)[C@@H]1CCCN1C |r,t:2|
BDBM50332837 CC(C)(C)OC1=NO[C@@H](C1)[C@@H]1CCCN1 |r,t:5|
BDBM50332838 CC1=NO[C@H](C1)[C@@H]1CCCN1 |r,t:1|
BDBM50332839 CC1=NO[C@@H](C1)[C@@H]1CCCN1 |r,t:1|
BDBM50332840 CN1CCC[C@H]1[C@H]1CC(C)=NO1 |r,c:10|
BDBM50332841 BrC1=NO[C@H](C1)[C@@H]1CCCN1 |r,t:1|
BDBM50332842 CN1CCC[C@H]1[C@H]1CC(Br)=NO1 |r,c:10|
BDBM50331011 CN1C2CCCC1CC(C2)N1C(=O)Cc2ccccc12 |TLB:10:8:1:3.5.4|
BDBM50329578 Brc1ccc2[C@H]3CNC[C@H](C3)Cn2c1=O |r|
BDBM50329580 FC(F)(F)c1ccc2[C@H]3CNC[C@H](C3)Cn2c1=O |r,TLB:6:7:13:9.11.10,THB:16:15:13:9.11.10|
BDBM50329581 Cc1ccc2[C@H]3CNC[C@H](C3)Cn2c1=O |r,TLB:3:4:10:6.8.7,THB:13:12:10:6.8.7|
BDBM50329582 BrN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50329583 IN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 |r,TLB:11:13:4:6.1.2,THB:8:7:4:6.1.2,0:1:7.13.14:4|
BDBM50358019 BrC1=NOC2(C1)C[NH+]1CCC2CC1 |t:1,(-.22,2.73,;-1.69,2.25,;-2.93,3.16,;-4.18,2.25,;-3.7,.79,;-2.16,.79,;-3.7,-.75,;-5.03,-1.52,;-6.36,-.75,;-6.36,.79,;-5.03,1.56,;-5.82,.23,;-4.28,-.18,)|
BDBM50358020 COC1=NOC2(C1)C[NH+]1CCC2CC1 |t:2,(16.18,3.94,;15.86,2.43,;14.39,1.96,;13.15,2.87,;11.9,1.96,;12.38,.5,;13.92,.5,;12.37,-1.04,;11.04,-1.8,;9.71,-1.04,;9.71,.5,;11.04,1.28,;10.26,-.05,;11.8,-.47,)|
BDBM50358021 C1C(=NOC11C[NH+]2CCC1CC2)c1ccccc1 |c:1,(30.53,-.08,;31,1.39,;29.76,2.29,;28.51,1.39,;28.99,-.08,;28.99,-1.62,;27.66,-2.38,;26.33,-1.62,;26.33,-.08,;27.66,.7,;26.87,-.63,;28.41,-1.04,;32.34,2.15,;33.67,1.37,;35,2.13,;35.01,3.67,;33.67,4.45,;32.34,3.68,)|
BDBM50358022 C[N+]12CCC(CC1)C1(CC(Br)=NO1)C2 |c:11,(-5.4,-13.78,;-5.38,-12.24,;-6.71,-11.48,;-6.71,-9.94,;-5.38,-9.16,;-6.17,-10.49,;-4.63,-10.9,;-4.05,-9.94,;-2.51,-9.94,;-2.04,-8.48,;-.57,-8,;-3.28,-7.57,;-4.53,-8.48,;-4.05,-11.48,)|
BDBM50358023 COC1=NOC2(C1)C[N+]1(C)CCC2CC1 |t:2,(12.27,-6.73,;11.95,-8.24,;10.49,-8.71,;9.24,-7.8,;7.99,-8.71,;8.47,-10.17,;10.01,-10.17,;8.47,-11.71,;7.14,-12.48,;7.12,-14.02,;5.81,-11.71,;5.81,-10.17,;7.14,-9.4,;6.35,-10.73,;7.89,-11.14,)|
BDBM50358024 BrC1=NOC2(C[NH+]3CCC2C3)C1 |t:1|
BDBM50358025 COC1=NOC2(C[NH+]3CCC2C3)C1 |t:2|
BDBM50358026 C1C[NH+]2CC1C1(C2)CC(=NO1)c1ccccc1 |c:10|
BDBM50358027 C[N+]12CCC(C1)C1(CC(Br)=NO1)C2 |c:10|
BDBM50358028 COC1=NOC2(C1)C[N+]1(C)CCC2C1 |t:2|
BDBM50358029 C[N+]12CCC(C1)C1(CC(=NO1)c1ccccc1)C2 |c:9|
BDBM50358030 C[NH+]1CCCC2(CC(Br)=NO2)C1 |c:8|
BDBM50358031 COC1=NOC2(C1)CCC[NH+](C)C2 |t:2|
BDBM50358032 C[NH+]1CCCC2(CC(=NO2)c2ccccc2)C1 |c:7|
BDBM50358033 C[N+]1(C)CCCC2(CC(Br)=NO2)C1 |c:9|
BDBM50358034 COC1=NOC2(C1)CCC[N+](C)(C)C2 |t:2|
BDBM50358035 C[N+]1(C)CCCC2(CC(=NO2)c2ccccc2)C1 |c:8|
BDBM50358036 BrC1=NOC2(C1)CCC[NH2+]C2 |t:1|
BDBM50358037 COC1=NOC2(C1)CCC[NH2+]C2 |t:2|
BDBM50358038 C1C(=NOC11CCC[NH2+]C1)c1ccccc1 |c:1|
BDBM50357065 CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1 |r|
BDBM50357066 CN1CCC[C@@H]1[C@H]1COc2ccc(O)cc2O1 |r|
BDBM50357067 CN1CCC[C@@H]1[C@@H]1COc2ccc(O)cc2O1 |r|
BDBM50357068 Oc1ccc2OC[C@H](Oc2c1)[C@@H]1CCCN1 |r|
BDBM50357069 Oc1ccc2OC[C@@H](Oc2c1)[C@@H]1CCCN1 |r|
BDBM50357070 Oc1ccc2OC[C@@H](Oc2c1)[C@H]1CCCN1 |r|
BDBM50357071 Oc1ccc2OC[C@H](Oc2c1)[C@H]1CCCN1 |r|
BDBM50357072 COc1ccc2OC[C@H](Oc2c1)[C@@H]1CCCN1C |r|
BDBM50357073 COc1ccc2OC[C@@H](Oc2c1)[C@@H]1CCCN1C |r|
BDBM50357074 CC(C)Oc1ccc2OC[C@H](Oc2c1)[C@@H]1CCCN1C |r|
BDBM50357075 CC(C)Oc1ccc2OC[C@@H](Oc2c1)[C@@H]1CCCN1C |r|
BDBM50357076 CN1CCC[C@H]1[C@H]1COc2ccc(CO)cc2O1 |r|
BDBM50357077 CN1CCC[C@H]1[C@@H]1COc2ccc(cc2O1)C(C)=O |r|
BDBM50357078 CN1CCC[C@H]1[C@H]1COc2ccc(cc2O1)C(C)=O |r|
BDBM50357079 CN1CCC[C@H]1[C@@H]1COc2ccc(Br)cc2O1 |r|
BDBM50357080 CN1CCC[C@H]1[C@@H]1COc2ccc(C)cc2O1 |r|
BDBM50357081 CN1CCC[C@H]1[C@H]1COc2ccc(C)cc2O1 |r|
BDBM50357082 CN1CCC[C@H]1[C@@H]1COc2ccc(CO)cc2O1 |r|
BDBM50356464 O=C1CC(=NCC2(CN3CCC2CC3)N1)c1ccccc1 |c:3,(-2.77,3.88,;-2.45,2.37,;-.95,2.01,;-.31,.61,;-.99,-.78,;-2.51,-1.1,;-3.7,-.11,;-3.7,-1.66,;-5.03,-2.42,;-6.36,-1.66,;-6.36,-.12,;-5.03,.66,;-4.28,-.67,;-5.62,-1.43,;-3.68,1.42,;1.22,.59,;1.97,-.76,;3.51,-.79,;4.3,.54,;3.54,1.89,;2.01,1.9,)|
BDBM50356465 COc1ccccc1C1=NCC2(CN3CCC2CC3)NC(=O)C1 |t:9,(18.3,-3.46,;17.56,-2.11,;18.34,-.8,;19.88,-.82,;20.68,.5,;19.92,1.85,;18.38,1.87,;17.6,.55,;16.07,.57,;15.38,-.82,;13.86,-1.14,;12.67,-.15,;12.67,-1.7,;11.34,-2.46,;10.01,-1.7,;10.01,-.16,;11.34,.62,;12.09,-.71,;10.76,-1.47,;12.7,1.38,;13.92,2.33,;13.6,3.84,;15.42,1.97,)|
BDBM50356466 COc1cccc(c1)C1=NCC2(CN3CCC2CC3)NC(=O)C1 |t:9,(38.71,-2.13,;37.17,-2.11,;36.43,-.76,;37.22,.56,;36.46,1.91,;34.92,1.93,;34.14,.61,;34.89,-.74,;32.61,.63,;31.92,-.75,;30.41,-1.08,;29.21,-.09,;29.21,-1.63,;27.88,-2.4,;26.55,-1.63,;26.55,-.09,;27.88,.68,;28.64,-.65,;27.3,-1.41,;29.24,1.45,;30.47,2.39,;30.14,3.9,;31.97,2.03,)|
BDBM50356467 COc1ccc(cc1)C1=NCC2(CN3CCC2CC3)NC(=O)C1 |t:9,(6.56,-10.44,;5.77,-11.76,;4.24,-11.74,;3.45,-13.07,;1.91,-13.04,;1.16,-11.69,;1.95,-10.38,;3.48,-10.39,;-.37,-11.67,;-1.06,-13.06,;-2.57,-13.38,;-3.77,-12.4,;-3.77,-13.94,;-5.1,-14.7,;-6.42,-13.94,;-6.42,-12.4,;-5.1,-11.62,;-4.34,-12.95,;-5.68,-13.71,;-3.74,-10.86,;-2.51,-9.91,;-2.84,-8.4,;-1.01,-10.27,)|
BDBM50356468 Brc1ccc(s1)C1=NCC2(CN3CCC2CC3)NC(=O)C1 |t:7,(21.14,-13.08,;19.9,-12.16,;19.93,-10.62,;18.47,-10.12,;17.55,-11.35,;18.43,-12.61,;16,-11.34,;15.32,-12.72,;13.8,-13.05,;12.61,-12.06,;12.61,-13.6,;11.28,-14.37,;9.95,-13.6,;9.95,-12.06,;11.28,-11.29,;12.03,-12.62,;10.69,-13.38,;12.63,-10.52,;13.86,-9.58,;13.54,-8.07,;15.36,-9.94,)|
BDBM50356469 O=C1CC(=NCC2(CN3CCC2CC3)N1)c1cccs1 |c:3,(28.98,-7.66,;29.3,-9.16,;30.8,-9.52,;31.44,-10.93,;30.75,-12.31,;29.24,-12.63,;28.05,-11.65,;28.04,-13.19,;26.72,-13.95,;25.39,-13.19,;25.39,-11.65,;26.72,-10.87,;27.47,-12.2,;26.13,-12.97,;28.07,-10.11,;32.99,-10.94,;33.91,-9.71,;35.37,-10.21,;35.34,-11.75,;33.87,-12.2,)|
BDBM50356470 O=C1CC(=NCC2(CN3CCC2CC3)N1)c1ccco1 |c:3,(-1.44,-20.48,;-1.12,-21.98,;.38,-22.34,;1.02,-23.74,;.34,-25.13,;-1.18,-25.45,;-2.37,-24.47,;-2.37,-26.01,;-3.7,-26.77,;-5.03,-26.01,;-5.03,-24.47,;-3.7,-23.69,;-2.95,-25.02,;-4.29,-25.78,;-2.35,-22.93,;2.57,-23.76,;3.49,-22.53,;4.95,-23.02,;4.92,-24.56,;3.45,-25.02,)|
BDBM50356471 Oc1c(oc2ccccc12)C1=NC2(CN1)CN1CCC2CC1 |t:12,(1.48,-2.66,;1.8,-1.16,;.78,-.01,;1.55,1.32,;3.06,1,;4.3,1.89,;5.7,1.27,;5.86,-.27,;4.61,-1.17,;3.21,-.53,;-.76,-.17,;-1.78,.98,;-3.19,.36,;-3.03,-1.17,;-1.53,-1.5,;-4.53,-.41,;-5.86,.36,;-5.86,1.89,;-4.52,2.66,;-3.18,1.9,;-3.96,.58,;-5.29,1.36,)|
BDBM50356472 Nc1c(oc2ccccc12)C1=NC2(CN1)CN1CCC2CC1 |t:12,(17.47,-38.07,;17.87,-36.58,;16.89,-35.39,;17.73,-34.09,;19.22,-34.49,;20.51,-33.66,;21.87,-34.35,;21.96,-35.9,;20.66,-36.73,;19.3,-36.03,;15.35,-35.48,;14.51,-36.77,;13.03,-36.37,;12.95,-34.83,;14.38,-34.28,;13.03,-37.92,;11.7,-38.68,;10.37,-37.92,;10.37,-36.38,;11.7,-35.6,;12.45,-36.93,;11.11,-37.69,)|
BDBM50356473 Oc1ccccc1C1=NCC2(CN3CCC2CC3)N1 |t:8,(7.52,-.14,;6.43,.95,;6.82,2.44,;5.73,3.53,;4.24,3.12,;3.85,1.63,;4.94,.55,;4.54,-.93,;5.51,-2.13,;4.67,-3.42,;3.18,-3.03,;3.18,-4.57,;1.86,-5.34,;.52,-4.57,;.52,-3.03,;1.86,-2.25,;2.61,-3.58,;1.27,-4.35,;3.1,-1.49,)|
BDBM50357061 CN1CCC[C@H]1[C@H]1COc2ccc(Br)cc2O1 |r|
BDBM50357062 CN1CCC[C@H]1[C@@H]1COc2ccc(cc2O1)-c1ccccc1 |r|
BDBM50357063 CN1CCC[C@H]1[C@H]1COc2ccc(cc2O1)-c1ccccc1 |r|
BDBM50357064 CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1 |r|
BDBM50364856 O=S1(=O)c2ccccc2-c2ccc(cc12)N1CCN2CCC1CC2 |(9.73,-11.78,;8.95,-13.11,;8.19,-11.77,;7.7,-14.01,;6.2,-13.68,;5.16,-14.83,;5.64,-16.29,;7.13,-16.62,;8.17,-15.48,;9.71,-15.48,;10.72,-16.64,;12.24,-16.34,;12.73,-14.89,;11.72,-13.72,;10.21,-14.03,;14.25,-14.59,;15.21,-15.86,;16.72,-15.87,;17.72,-14.73,;17.48,-13.28,;16.07,-12.5,;14.65,-13.09,;15.41,-14.42,;16.75,-13.64,)|
BDBM50364857 CN1CC2CN(CC2C1)c1ccc2oc3ccccc3c(=O)c2c1
BDBM50364858 CN(C)CCOc1ccc2-c3ccc(OCCN(C)C)cc3C(=O)c2c1
BDBM50364859 CC(C)N(CCOc1ccc2-c3ccc(OCCN(C(C)C)C(C)C)cc3C(=O)c2c1)C(C)C
BDBM50364860 O=C1c2cc(OCCN3CCCC3)ccc2-c2ccc(OCCN3CCCC3)cc12
BDBM50364861 O=C1c2cc(OCCN3CCCCC3)ccc2-c2ccc(OCCN3CCCCC3)cc12
BDBM50364862 CN1CCC[C@H]1COc1ccc2-c3ccc(OC[C@@H]4CCCN4C)cc3C(=O)c2c1 |r|
BDBM50364863 CN1CCC[C@@H]1COc1ccc2-c3ccc(OC[C@H]4CCCN4C)cc3C(=O)c2c1 |r|
BDBM50364864 CN1CC[C@@H]1COc1ccc2-c3ccc(OC[C@H]4CCN4C)cc3C(=O)c2c1 |r|
BDBM50364865 O=C1c2cc(O[C@@H]3CCNC3)ccc2-c2ccc(O[C@@H]3CCNC3)cc12 |r|
BDBM50364866 CN1CC[C@H](C1)Oc1ccc2-c3ccc(O[C@@H]4CCN(C)C4)cc3C(=O)c2c1 |r|
BDBM50364867 CN1CCC(CC1)Oc1ccc2-c3ccc(OC4CCN(C)CC4)cc3C(=O)c2c1
BDBM50364868 CN1[C@H]2CC[C@@H]1C[C@H](C2)Oc1ccc2-c3ccc(O[C@H]4C[C@@H]5CC[C@H](C4)N5C)cc3C(=O)c2c1 |r,TLB:0:1:7.6.8:3.4,27:26:19.25.20:22.23|
BDBM50375265 O=c1cccc2n1CC13CC21CNC3 |w:8.8,10.13|
BDBM50375266 O=c1cccc2C3CNCC3Cn12 |w:10.9,6.6|
BDBM50372624 CN1C2CCC1CC(C2)NC(=O)Nc1ccc(Br)cc1 |w:2.9,5.6,THB:9:7:1:3.4|
BDBM50373059 Cc1cc(on1)C(C=Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 |w:7.7|
BDBM50372618 CN(C)CCCn1c(Cc2ccc(Br)cc2)nc2ccccc12
BDBM50372620 CN(C)CCCn1c(Cc2ccc(Br)cc2)nc2ccc(C)cc12
BDBM50372621 CN1CCN(CCCn2c(COc3cccc(Cl)c3)nc3ccccc23)CC1
BDBM50372622 CN1CCCC1CCn1c(Cc2ccc(Br)cc2)nc2ccccc12 |w:5.6|
BDBM50372623 CN(C)CCCn1c(COc2ccccc2)nc2ccccc12
BDBM50372619 Fc1ccccc1NC(=O)OC1CN2CCC1CC2 |THB:10:11:14.15:18.17,(-1.7,6.61,;-1.7,5.07,;-.37,4.3,;-.38,2.75,;-1.72,1.99,;-3.04,2.77,;-3.03,4.31,;-4.36,5.08,;-5.69,4.32,;-5.7,2.78,;-7.02,5.1,;-8.36,4.34,;-8.06,2.83,;-9.54,3.51,;-11.21,2.8,;-11.42,4.29,;-9.83,5,;-9.75,6.77,;-9.27,5.57,)|
BDBM50382474 OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50364869 O=C1c2cc(O[C@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc12 |r,wD:6.5,22.24,(11.17,-6.37,;11.16,-7.92,;9.89,-8.83,;8.39,-8.51,;7.36,-9.65,;5.91,-9.1,;4.69,-9.8,;3.47,-9.08,;2.24,-9.77,;2.23,-11.2,;3.45,-11.92,;4.69,-11.22,;3.86,-10.06,;3.3,-11.36,;7.82,-11.13,;9.34,-11.46,;10.37,-10.31,;11.93,-10.32,;12.96,-11.48,;14.48,-11.15,;14.96,-9.67,;16.37,-9.47,;17.24,-10.58,;16.71,-11.89,;17.59,-13,;18.99,-12.8,;19.52,-11.48,;18.64,-10.37,;17.63,-11.36,;18.99,-11.72,;13.93,-8.53,;12.42,-8.83,)|
BDBM50364870 O=C1c2cc(O[C@@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc12 |r,wU:6.5,22.24,(11.09,-6.31,;11.09,-7.85,;9.82,-8.77,;8.32,-8.45,;7.29,-9.58,;5.84,-9.03,;4.64,-9.76,;3.4,-9.08,;2.21,-9.81,;2.23,-11.22,;3.47,-11.9,;4.68,-11.17,;3.82,-10.05,;3.3,-11.35,;7.75,-11.05,;9.26,-11.38,;10.3,-10.24,;11.85,-10.24,;12.88,-11.4,;14.39,-11.09,;14.87,-9.61,;16.27,-9.4,;17.15,-10.51,;16.61,-11.81,;17.48,-12.91,;18.88,-12.72,;19.4,-11.41,;18.53,-10.3,;17.53,-11.28,;18.88,-11.64,;13.84,-8.46,;12.33,-8.77,)|
BDBM50364871 CN1CCN(CC1)c1ccc-2c(c1)C(=O)c1cc(ccc-21)N1CCN(C)CC1
BDBM50364872 CN1CCCN(CC1)c1ccc2-c3ccc(cc3C(=O)c2c1)N1CCCN(C)CC1
BDBM50364873 CN1CC2CN(CC2C1)c1ccc2-c3ccc(cc3C(=O)c2c1)N1CC2CN(C)CC2C1
BDBM50364874 O=C1c2cc(ccc2-c2ccc(cc12)N1CC2CNCC2C1)N1CC2CNCC2C1
BDBM50364875 CN1C[C@H]2CN(C[C@@H]12)c1ccc2-c3ccc(cc3C(=O)c2c1)N1C[C@@H]2CN(C)[C@@H]2C1 |r|
BDBM50364876 O=C1c2cc(ccc2-c2ccc(cc12)N1C[C@@H]2CN[C@@H]2C1)N1C[C@@H]2CN[C@@H]2C1 |r|
BDBM50364877 O=C1c2ccccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc12 |r,wD:13.13,(-6.3,5.83,;-6.31,4.29,;-7.56,3.39,;-9.06,3.71,;-10.1,2.57,;-9.61,1.11,;-8.12,.78,;-7.08,1.92,;-5.55,1.92,;-4.54,.76,;-3.02,1.06,;-2.53,2.51,;-1.02,2.81,;-0,1.65,;-.51,.19,;.5,-.97,;2.01,-.68,;2.52,.78,;1.5,1.95,;.41,.86,;1.74,.09,;-3.54,3.67,;-5.05,3.37,)|
BDBM50364878 O=C1c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc12 |r,wU:13.13,(7.41,6.4,;7.41,4.86,;6.15,3.96,;4.66,4.29,;3.62,3.14,;4.1,1.68,;5.59,1.36,;6.63,2.5,;8.16,2.5,;9.17,1.34,;10.69,1.63,;11.18,3.09,;12.7,3.38,;13.71,2.22,;13.2,.77,;14.21,-.39,;15.73,-.1,;16.23,1.36,;15.22,2.53,;14.12,1.44,;15.45,.67,;10.18,4.25,;8.66,3.94,)|
BDBM50364879 O=C1c2ccccc2-c2ccc(cc12)N1CCN2CCC1CC2 |(21.84,6.38,;21.84,4.83,;20.58,3.93,;19.08,4.26,;18.04,3.11,;18.53,1.65,;20.02,1.33,;21.06,2.47,;22.59,2.47,;23.61,1.31,;25.12,1.6,;25.62,3.06,;24.61,4.22,;23.09,3.92,;27.13,3.35,;28.09,2.08,;29.6,2.07,;30.61,3.21,;30.36,4.67,;28.96,5.44,;27.53,4.85,;28.3,3.52,;29.63,4.3,)|
BDBM50364880 CN1CC2CN(CC2C1)c1ccc2-c3ccccc3C(=O)c2c1
BDBM50364881 CN1C[C@H]2CN(C[C@@H]12)c1ccc2-c3ccccc3C(=O)c2c1 |r|
BDBM50364882 C1c2ccccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc12 |r,wD:12.12,(9.65,-3.85,;8.4,-4.75,;6.9,-4.43,;5.86,-5.57,;6.35,-7.03,;7.84,-7.36,;8.87,-6.22,;10.41,-6.22,;11.42,-7.38,;12.94,-7.08,;13.43,-5.63,;14.94,-5.33,;15.96,-6.5,;15.45,-7.95,;16.46,-9.11,;17.98,-8.82,;18.48,-7.36,;17.47,-6.19,;16.37,-7.28,;17.7,-8.05,;12.42,-4.47,;10.91,-4.77,)|
BDBM50364883 C1c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc12 |r,wU:12.12,(23.21,-3.89,;21.96,-4.79,;20.46,-4.46,;19.42,-5.61,;19.9,-7.07,;21.39,-7.4,;22.43,-6.26,;23.97,-6.26,;24.98,-7.42,;26.49,-7.12,;26.99,-5.67,;28.5,-5.37,;29.51,-6.53,;29.01,-7.99,;30.02,-9.15,;31.53,-8.86,;32.03,-7.4,;31.02,-6.23,;29.92,-7.32,;31.26,-8.09,;25.98,-4.5,;24.46,-4.81,)|
BDBM50364884 O=S1(=O)c2ccccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc12 |r,wD:14.14,(46.6,-11.14,;45.82,-12.47,;45.06,-11.13,;44.57,-13.37,;43.07,-13.04,;42.03,-14.19,;42.51,-15.65,;44.01,-15.98,;45.04,-14.84,;46.58,-14.84,;47.59,-16,;49.11,-15.7,;49.6,-14.25,;51.11,-13.95,;52.13,-15.11,;51.62,-16.57,;52.63,-17.73,;54.15,-17.44,;54.65,-15.98,;53.64,-14.81,;52.54,-15.89,;53.87,-16.67,;48.59,-13.08,;47.08,-13.39,)|
BDBM50364885 O=S1(=O)c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc12 |r,wU:14.14,(-4.86,-11.54,;-5.64,-12.87,;-6.4,-11.53,;-6.89,-13.77,;-8.39,-13.44,;-9.43,-14.59,;-8.95,-16.05,;-7.45,-16.38,;-6.42,-15.23,;-4.88,-15.23,;-3.87,-16.4,;-2.35,-16.1,;-1.86,-14.64,;-.35,-14.35,;.67,-15.51,;.16,-16.96,;1.17,-18.12,;2.68,-17.83,;3.19,-16.37,;2.17,-15.2,;1.08,-16.29,;2.41,-17.06,;-2.87,-13.48,;-4.39,-13.79,)|
BDBM50364886 CN1C[C@H]2CN(C[C@@H]12)c1ccc2-c3ccccc3S(=O)(=O)c2c1 |r|
BDBM50364887 O=c1c2ccccc2oc2ccc(O[C@H]3CN4CCC3CC4)cc12 |r,wD:14.14,(-6.85,-19.93,;-6.89,-21.47,;-8.24,-22.21,;-9.55,-21.41,;-10.91,-22.15,;-10.93,-23.68,;-9.63,-24.48,;-8.28,-23.75,;-6.97,-24.55,;-5.58,-23.81,;-4.24,-24.57,;-2.91,-23.79,;-2.92,-22.26,;-1.59,-21.48,;-.25,-22.24,;-.25,-23.78,;1.08,-24.54,;2.42,-23.76,;2.41,-22.22,;1.07,-21.45,;.39,-22.84,;1.9,-23.13,;-4.26,-21.49,;-5.59,-22.28,)|
BDBM50364888 O=c1c2ccccc2oc2ccc(O[C@@H]3CN4CCC3CC4)cc12 |r,wU:14.14,(8.61,-19.89,;8.6,-21.43,;7.28,-22.19,;5.96,-21.39,;4.61,-22.15,;4.6,-23.69,;5.91,-24.48,;7.26,-23.72,;8.6,-24.48,;9.91,-23.71,;11.25,-24.49,;12.59,-23.71,;12.58,-22.18,;13.92,-21.41,;15.25,-22.18,;15.25,-23.72,;16.57,-24.49,;17.92,-23.73,;17.92,-22.18,;16.58,-21.4,;15.89,-22.79,;17.4,-23.09,;11.25,-21.4,;9.92,-22.19,)|
BDBM50364889 CN1CC2CN(CC2C1)c1ccc2-c3ccc(N)cc3C(=O)c2c1
BDBM50364890 CCN(CC)CCOc1ccc2-c3ccc(OCCN(CC)CC)cc3C(=O)c2c1
BDBM50364891 CCN(CC)CCOc1ccc2-c3ccc(OCCOC)cc3C(=O)c2c1
BDBM50364892 CCN(CC)CCOc1ccc2-c3ccccc3C(=O)c2c1
BDBM50364893 CCN(CC)CCOc1ccc-2c(c1)C(O)c1cc(OCCN(CC)CC)ccc-21
BDBM50364894 CCN(CC)CCOc1ccc-2c(Cc3cc(OCCN(CC)CC)ccc-23)c1
BDBM50364895 CCN(CC)CCOc1ccc2-c3ccc(OCCN(CC)CC)cc3S(=O)(=O)c2c1
BDBM50364896 CCN(CC)CCOc1ccc2c3ccc(OCCN(CC)CC)cc3s(=O)c2c1
BDBM50364897 CCN(CC)CCOc1ccc2c(c1)sc1cc(OCCN(CC)CC)ccc21
BDBM50364898 CCN(CC)CCOc1ccc2oc3ccc(OCCN(CC)CC)cc3c(=O)c2c1
BDBM50364899 CCN(CC)CCOc1ccc2ccc(OCCN(CC)CC)cc2c1
BDBM50364900 CCN(CC)CCOc1ccc(cc1)-c1ccc(OCCN(CC)CC)cc1
BDBM50364901 CCN(CC)CCOc1cccc(c1)C(=O)c1cccc(OCCN(CC)CC)c1
BDBM50364902 CCN(CC)CCCOc1ccc2-c3ccc(OCCCN(CC)CC)cc3C(=O)c2c1
BDBM50364903 CCN(CC)CCCCOc1ccc2-c3ccc(OCCCCN(CC)CC)cc3C(=O)c2c1
BDBM50364904 NCCOc1ccc2-c3ccc(OCCN)cc3C(=O)c2c1
BDBM50364905 CC[N+](C)(CC)CCOc1ccc2-c3ccc(OCC[N+](C)(CC)CC)cc3C(=O)c2c1
BDBM50364906 CCN(CC)CCCc1ccc2-c3ccc(CCCN(CC)CC)cc3C(=O)c2c1
BDBM50364907 CCN(CC)CC#Cc1ccc2-c3ccc(cc3C(=O)c2c1)C#CCN(CC)CC
BDBM50364908 CCNCCOc1ccc2-c3ccc(OCCNCC)cc3C(=O)c2c1
BDBM50366779 CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)|
BDBM50366799 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4 |r|
BDBM50377052 O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2OCCOc2c1 |TLB:2:3:9:7.6|
BDBM50377047 O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2cccn2cn1 |TLB:2:3:9:7.6|
BDBM50377048 O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2sccc2cn1 |TLB:2:3:9:7.6|
BDBM50377049 O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2occc2c1 |TLB:2:3:9:7.6|
BDBM50377050 O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1 |TLB:2:3:9:7.6|
BDBM50377051 Clc1ccc(cc1)C(=O)N[C@@H]1C[C@H]2CCN(C2)C1 |TLB:9:10:16:14.13|
BDBM50377053 O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ncsc2c1 |TLB:2:3:9:7.6|
BDBM50378786 [H]C12CNCC([H])(C1)C1C(C2)ON=C1OC |c:14,THB:13:8:2.3.4:7|
BDBM50380097 O=C(CN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50380098 O=C(CCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50380099 O=C(CCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50380100 O=C(CCCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50370599 C1C[C@@H](N[C@H](C1)\C=C\c1ccccc1)\C=C\c1ccccc1 |r|
BDBM50369179 CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,TLB:28:31:9.8.7:3.32.2,26:20:16:13.14,7:4:28.26:12,4:31:20.13.19:32,1:2:28.26:12,29:28:20.13.19:32,THB:24:23:16:13.14,21:20:16:13.14,5:4:28.26:12|
BDBM50370829 CN1CCC[C@H]1[C@@H]1COc2ccccc2O1 |r|
BDBM50370830 CN1CCC[C@@H]1[C@H]1COc2ccccc2O1 |r|
BDBM50399289 COc1ccc(cc1)-c1cc(NC(=O)CCCN2CCCCC2)[nH]n1
BDBM50399290 COc1ccc(cc1)-c1cc(NC(=O)CCCN2CCCCCC2)[nH]n1
BDBM50399291 CC(C)(C)c1cc(NC(=O)CCCN2CCCCC2)n[nH]1
BDBM50399292 Fc1cncc(c1)-c1cc(NC(=O)CCCN2CCCCC2)[nH]n1
BDBM50399293 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCN(CC2)C(C)=O)[nH]n1
BDBM50399294 COc1cccc(c1)-c1cc(NC(=O)CCCN2CCCCC2)[nH]n1
BDBM50399295 Fc1cccc(c1)-c1cc(NC(=O)CCCN2CCCCC2)[nH]n1
BDBM50399296 COc1ccc(cc1)-c1cc(NC(=O)CCCN2CCCN(CC2)C(C)=O)[nH]n1
BDBM50399297 COc1ccc(cc1)-c1cc(NC(=O)CCCN2CCCOCC2)[nH]n1
BDBM50399298 COc1ccc(cc1)-c1cc(NC(=O)CCCCCN2CCCN(CC2)C(C)=O)[nH]n1
BDBM50399299 COc1ccc(cc1)-c1cc(NC(=O)CCCN2CCOCC2)[nH]n1
BDBM50399300 COc1ccc(cc1)-c1cc(NC(=O)CCN2CCCN(CC2)C(C)=O)[nH]n1
BDBM50397934 Fc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397935 Fc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM50397936 Fc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50397886 Brc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM50397887 Brc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397888 Clc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397937 Cc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397938 Cc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397889 Clc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM50397890 Clc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397891 Fc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397942 Brc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397892 Fc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM50397893 Fc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397895 O=C(N1CC2CNCC(C2)C1)c1ccncc1
BDBM50397896 O=C(N1CC2CNCC2C1)c1ccncc1
BDBM50397899 O=C(N1CC2CNCC(C2)C1)c1ccco1
BDBM50397900 O=C(N1CC2CNCC2C1)c1ccco1
BDBM50397913 Cc1ncoc1C(=O)N1CC2CNCC2C1
BDBM50397915 O=C(N1CC2CNCC2C1)c1ccno1
BDBM50397917 O=C(N1CC2CNCC2C1)c1ccoc1
BDBM50397924 Cc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50397925 O=C(N1CC2CNCC(C2)C1)c1occc1C#N
BDBM50397928 Brc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397929 Brc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM50397930 Brc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50397931 Clc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397932 Clc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM50397933 Clc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50393250 C1CN2CCC1CCC2c1cccnc1 |(-.29,3.18,;.12,1.99,;-1.2,1.27,;-1.76,2.72,;-.87,3.99,;.66,3.93,;1.76,2.87,;1.54,1.35,;.2,.63,;.23,-.91,;1.59,-1.65,;1.63,-3.19,;.31,-3.99,;-1.04,-3.25,;-1.08,-1.71,)|
BDBM50393252 C1CN2CCC1[C@H](C2)Oc1ccc(nn1)-c1ccc2[nH]ccc2c1 |r,wU:6.9,(10.31,-30.96,;10.31,-32.5,;11.64,-33.26,;10.9,-31.9,;12.4,-31.51,;11.64,-30.18,;12.97,-30.96,;12.97,-32.5,;14.31,-30.2,;15.64,-30.97,;16.97,-30.21,;18.3,-30.98,;18.3,-32.52,;16.96,-33.29,;15.63,-32.51,;19.62,-33.3,;19.61,-34.84,;20.94,-35.61,;22.28,-34.84,;23.75,-35.31,;24.65,-34.07,;23.75,-32.82,;22.28,-33.3,;20.95,-32.53,)|
BDBM50393246 COc1ccccc1-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:20.22,(20.47,-38.31,;21.24,-39.65,;20.47,-40.97,;21.23,-42.31,;20.45,-43.65,;18.91,-43.64,;18.15,-42.3,;18.93,-40.97,;18.17,-39.63,;18.95,-38.31,;18.18,-36.97,;16.65,-36.97,;15.88,-38.29,;14.37,-38.6,;14.21,-40.14,;15.61,-40.76,;16.64,-39.62,;12.87,-40.91,;12.86,-42.45,;11.54,-40.13,;10.2,-40.89,;10.2,-42.43,;8.87,-43.19,;7.54,-42.43,;7.54,-40.89,;8.87,-40.11,;9.63,-41.44,;8.13,-41.84,)|
BDBM50393247 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
BDBM50393248 Brc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,TLB:18:17:13.12:15.16,THB:9:10:13.12:15.16,(-.69,-12.68,;-2.04,-13.43,;-2.06,-14.97,;-3.4,-15.72,;-4.72,-14.94,;-4.71,-13.4,;-3.37,-12.64,;-6.06,-15.69,;-6.08,-17.23,;-7.38,-14.9,;-8.73,-15.65,;-10.2,-15.01,;-11.56,-15.62,;-11.84,-17.01,;-10.46,-16.38,;-10.71,-14.48,;-10.27,-13.37,;-8.92,-17.03,;-8.16,-18.37,;-8.94,-19.7,;-10.48,-19.68,;-11.28,-21.01,;-10.51,-22.35,;-8.96,-22.36,;-8.18,-21.03,)|
BDBM50393249 Cc1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(5.74,.65,;4.2,.81,;3.44,2.15,;1.93,1.84,;1.77,.31,;3.17,-.33,;.43,-.46,;.43,-2,;-.9,.32,;-2.23,-.45,;-3.56,.33,;-4.89,-.44,;-4.89,-1.98,;-3.56,-2.75,;-4.3,-1.39,;-2.81,-1,;-2.23,-1.98,;-.9,-2.76,;-.9,-4.3,;-2.24,-5.06,;-2.24,-6.6,;-.91,-7.37,;.43,-6.6,;.43,-5.06,)|
BDBM50393245 O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12 |r,wD:3.2,(-1.66,-41.21,;-1.66,-39.67,;-2.99,-38.9,;-4.32,-39.66,;-4.33,-41.2,;-5.66,-41.96,;-6.98,-41.2,;-6.98,-39.66,;-5.66,-38.88,;-4.9,-40.21,;-6.39,-40.61,;-.32,-38.91,;1.09,-39.54,;2.12,-38.4,;1.36,-37.06,;1.84,-35.61,;.82,-34.46,;-.69,-34.78,;-1.17,-36.24,;-.15,-37.37,)|
BDBM50394679 Cc1cc(OC[C@@H]2CCN2)on1 |r|
BDBM50395217 NC(=O)c1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:11:16:19.20:22|
BDBM50395218 Fc1ncc(cc1-c1ccc(cc1)S(=O)(=O)C(F)(F)F)C1CC2CCC1N2 |THB:4:20:23.24:26|
BDBM50395219 NS(=O)(=O)c1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:12:17:20.21:23|
BDBM50395220 CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:12:17:20.21:23|
BDBM50395221 Fc1ncc(cc1-c1ccc(cc1)C(F)(F)F)C1CC2CCC1N2 |THB:4:17:20.21:23|
BDBM50385392 CN1C[C@H]2CN(C[C@@H]12)c1ccc(nc1)-c1ccc2[nH]ccc2c1 |r|
BDBM50385393 CN1C[C@@H]2CN(C[C@H]12)c1ccc(nc1)-c1ccc2[nH]ccc2c1 |r|
BDBM50399762 Cc1c(oc2ccc(Cl)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(19.47,-38.89,;20.72,-39.8,;20.71,-41.34,;22.17,-41.82,;23.07,-40.58,;24.59,-40.43,;25.23,-39.04,;24.33,-37.79,;24.96,-36.39,;22.81,-37.95,;22.18,-39.34,;19.56,-42.37,;19.55,-43.91,;18.22,-41.6,;16.89,-42.36,;15.56,-41.59,;14.22,-42.36,;14.22,-43.91,;15.56,-44.67,;14.77,-43.33,;16.15,-42.83,;16.89,-43.91,;18.22,-44.68,;18.22,-46.22,;16.88,-46.99,;16.88,-48.53,;18.21,-49.3,;19.55,-48.52,;19.55,-46.99,)|
BDBM50399763 Cc1c(oc2ccc(C)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(6.22,-40.18,;7.47,-41.09,;7.46,-42.62,;8.92,-43.11,;9.82,-41.87,;11.34,-41.72,;11.98,-40.32,;11.08,-39.08,;11.71,-37.67,;9.56,-39.23,;8.93,-40.62,;6.31,-43.66,;6.3,-45.2,;4.97,-42.88,;3.64,-43.65,;2.31,-42.87,;.97,-43.65,;.97,-45.19,;2.31,-45.95,;1.52,-44.61,;2.9,-44.12,;3.64,-45.19,;4.97,-45.96,;4.97,-47.5,;3.63,-48.27,;3.63,-49.81,;4.96,-50.58,;6.3,-49.81,;6.3,-48.27,)|
BDBM50399764 Cc1c(oc2c(F)cccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(34.23,-28.03,;35.47,-28.94,;35.46,-30.48,;36.92,-30.96,;37.82,-29.72,;39.35,-29.57,;40.24,-30.83,;39.98,-28.18,;39.08,-26.93,;37.56,-27.09,;36.93,-28.47,;34.31,-31.51,;34.3,-33.05,;32.98,-30.74,;31.64,-31.5,;30.31,-30.73,;28.98,-31.5,;28.98,-33.05,;30.31,-33.81,;29.52,-32.47,;30.9,-31.97,;31.64,-33.05,;32.97,-33.82,;32.97,-35.36,;31.63,-36.13,;31.63,-37.67,;32.96,-38.44,;34.3,-37.66,;34.3,-36.13,)|
BDBM50399765 Cc1c(oc2ccc(F)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(19.29,-27.28,;20.54,-28.19,;20.53,-29.72,;21.99,-30.21,;22.89,-28.97,;24.41,-28.82,;25.05,-27.42,;24.15,-26.18,;24.78,-24.77,;22.63,-26.33,;22,-27.72,;19.38,-30.76,;19.37,-32.3,;18.04,-29.98,;16.71,-30.75,;15.38,-29.97,;14.05,-30.75,;14.05,-32.29,;15.38,-33.05,;14.59,-31.72,;15.97,-31.22,;16.71,-32.29,;18.04,-33.06,;18.04,-34.61,;16.7,-35.37,;16.7,-36.91,;18.03,-37.69,;19.37,-36.91,;19.37,-35.37,)|
BDBM50399766 Fc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(11.82,-24.93,;11.19,-26.33,;12.09,-27.58,;11.45,-28.98,;9.93,-29.13,;9.02,-30.37,;7.56,-29.88,;7.57,-28.35,;9.04,-27.88,;9.67,-26.49,;6.41,-30.92,;6.41,-32.46,;5.08,-30.14,;3.74,-30.91,;2.41,-30.13,;1.08,-30.91,;1.08,-32.45,;2.41,-33.21,;1.62,-31.88,;3,-31.38,;3.74,-32.45,;5.07,-33.22,;5.07,-34.77,;3.73,-35.53,;3.73,-37.07,;5.07,-37.85,;6.41,-37.07,;6.4,-35.53,)|
BDBM50399767 Oc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(39.86,-14.21,;39.23,-15.62,;40.13,-16.87,;39.49,-18.26,;37.97,-18.41,;37.07,-19.65,;35.61,-19.17,;35.61,-17.63,;37.08,-17.16,;37.71,-15.77,;34.45,-20.2,;34.45,-21.74,;33.12,-19.43,;31.78,-20.19,;30.45,-19.41,;29.12,-20.19,;29.12,-21.74,;30.45,-22.5,;29.66,-21.16,;31.04,-20.66,;31.78,-21.74,;33.12,-22.51,;33.11,-24.05,;31.77,-24.82,;31.77,-26.36,;33.11,-27.13,;34.45,-26.36,;34.45,-24.82,)|
BDBM50399768 Cc1ccc2cc(oc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(27.77,-15.84,;26.23,-15.99,;25.33,-14.75,;23.81,-14.9,;23.19,-16.29,;21.72,-16.76,;21.71,-18.3,;23.17,-18.78,;24.08,-17.54,;25.6,-17.39,;20.56,-19.33,;20.56,-20.87,;19.23,-18.55,;17.89,-19.32,;16.56,-18.54,;15.23,-19.32,;15.23,-20.86,;16.56,-21.63,;15.77,-20.29,;17.15,-19.79,;17.89,-20.86,;19.22,-21.64,;19.22,-23.18,;17.88,-23.94,;17.88,-25.48,;19.22,-26.26,;20.56,-25.48,;20.55,-23.94,)|
BDBM50399769 Cc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(11.59,-12.88,;10.96,-14.29,;11.86,-15.54,;11.22,-16.93,;9.7,-17.08,;8.8,-18.32,;7.34,-17.84,;7.34,-16.3,;8.81,-15.83,;9.44,-14.44,;6.18,-18.87,;6.18,-20.41,;4.85,-18.09,;3.51,-18.86,;2.18,-18.08,;.85,-18.86,;.85,-20.4,;2.18,-21.17,;1.4,-19.83,;2.77,-19.33,;3.51,-20.4,;4.85,-21.18,;4.84,-22.72,;3.51,-23.48,;3.5,-25.03,;4.84,-25.8,;6.18,-25.02,;6.18,-23.48,)|
BDBM50399770 Cc1c(oc2ccccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(33.38,-1.89,;34.63,-2.8,;34.62,-4.34,;36.08,-4.82,;36.98,-3.58,;38.5,-3.43,;39.14,-2.04,;38.24,-.79,;36.72,-.94,;36.09,-2.33,;33.47,-5.37,;33.46,-6.91,;32.13,-4.6,;30.79,-5.36,;29.46,-4.59,;28.13,-5.36,;28.13,-6.91,;29.46,-7.67,;28.68,-6.33,;30.06,-5.83,;30.79,-6.91,;32.13,-7.68,;32.13,-9.22,;30.79,-9.99,;30.79,-11.53,;32.12,-12.3,;33.46,-11.53,;33.46,-9.99,)|
BDBM50399772 COc1cccc2cc(oc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(11.42,-6.5,;12.06,-5.09,;11.16,-3.84,;11.8,-2.44,;10.9,-1.19,;9.38,-1.35,;8.75,-2.74,;7.28,-3.21,;7.28,-4.75,;8.74,-5.23,;9.64,-3.99,;6.12,-5.78,;6.12,-7.32,;4.79,-5,;3.45,-5.77,;2.12,-4.99,;.79,-5.77,;.79,-7.31,;2.12,-8.08,;1.33,-6.74,;2.71,-6.24,;3.45,-7.31,;4.79,-8.09,;4.78,-9.63,;3.44,-10.4,;3.44,-11.94,;4.78,-12.71,;6.12,-11.93,;6.12,-10.4,)|
BDBM50399773 COc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(40.87,-44.06,;39.33,-44.22,;38.7,-45.63,;39.6,-46.88,;38.97,-48.27,;37.44,-48.42,;36.54,-49.66,;35.08,-49.18,;35.09,-47.64,;36.55,-47.17,;37.18,-45.78,;33.93,-50.21,;33.92,-51.75,;32.59,-49.44,;31.25,-50.2,;29.92,-49.42,;28.59,-50.2,;28.59,-51.75,;29.92,-52.51,;29.14,-51.17,;30.52,-50.67,;31.25,-51.75,;32.59,-52.52,;32.59,-54.06,;31.25,-54.83,;31.24,-56.37,;32.58,-57.15,;33.92,-56.37,;33.92,-54.83,)|
BDBM50399774 Brc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(24.79,-45.11,;24.16,-46.52,;25.06,-47.77,;24.43,-49.17,;22.9,-49.31,;22,-50.55,;20.54,-50.07,;20.55,-48.53,;22.01,-48.07,;22.64,-46.68,;19.39,-51.11,;19.38,-52.65,;18.05,-50.33,;16.71,-51.1,;15.38,-50.32,;14.05,-51.1,;14.05,-52.64,;15.38,-53.4,;14.6,-52.06,;15.98,-51.57,;16.71,-52.64,;18.05,-53.41,;18.05,-54.96,;16.71,-55.72,;16.7,-57.26,;18.04,-58.04,;19.38,-57.26,;19.38,-55.72,)|
BDBM50399775 Clc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(12,-44.81,;11.37,-46.21,;12.27,-47.46,;11.63,-48.86,;10.11,-49.01,;9.21,-50.25,;7.75,-49.76,;7.75,-48.23,;9.22,-47.76,;9.85,-46.37,;6.59,-50.8,;6.59,-52.34,;5.26,-50.02,;3.92,-50.79,;2.59,-50.01,;1.26,-50.79,;1.26,-52.33,;2.59,-53.1,;1.8,-51.76,;3.18,-51.26,;3.92,-52.33,;5.25,-53.11,;5.25,-54.65,;3.91,-55.42,;3.91,-56.96,;5.25,-57.73,;6.59,-56.95,;6.58,-55.42,)|
BDBM50399776 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1cccs1 |r,wU:3.2,wD:10.12,(34.31,-36.29,;34.32,-34.75,;32.99,-33.98,;31.65,-34.74,;30.32,-33.97,;28.99,-34.74,;28.99,-36.28,;30.32,-37.05,;29.54,-35.71,;30.91,-35.21,;31.65,-36.28,;32.98,-37.06,;32.98,-38.6,;31.64,-39.36,;31.64,-40.9,;32.97,-41.67,;34.31,-40.9,;34.31,-39.36,;35.47,-33.72,;35.48,-32.19,;36.94,-31.72,;37.84,-32.96,;36.93,-34.2,;39.38,-32.97,;40.29,-31.73,;41.75,-32.21,;41.74,-33.75,;40.27,-34.22,)|
BDBM50399777 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1ccccn1 |r,wU:3.2,wD:10.12,(17.82,-36.07,;17.82,-34.53,;16.49,-33.76,;15.15,-34.53,;13.82,-33.75,;12.49,-34.53,;12.49,-36.07,;13.82,-36.83,;13.04,-35.49,;14.42,-34.99,;15.15,-36.07,;16.48,-36.84,;16.48,-38.38,;15.15,-39.14,;15.14,-40.68,;16.48,-41.46,;17.82,-40.68,;17.81,-39.14,;18.97,-33.5,;18.98,-31.97,;20.44,-31.5,;21.34,-32.75,;20.43,-33.98,;22.88,-32.76,;23.65,-31.43,;25.18,-31.43,;25.95,-32.77,;25.18,-34.1,;23.64,-34.1,)|
BDBM50399778 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(cs1)-c1ccccc1 |r,wU:3.2,wD:10.12,(6.11,-37.12,;6.11,-35.58,;4.78,-34.8,;3.45,-35.57,;2.12,-34.79,;.79,-35.57,;.79,-37.11,;2.12,-37.87,;1.33,-36.53,;2.71,-36.04,;3.45,-37.11,;4.78,-37.88,;4.78,-39.42,;3.44,-40.19,;3.44,-41.72,;4.77,-42.5,;6.11,-41.72,;6.11,-40.19,;7.27,-34.55,;7.27,-33.01,;8.73,-32.54,;9.63,-33.79,;8.72,-35.03,;9.51,-31.22,;11.05,-31.24,;11.84,-29.91,;11.08,-28.57,;9.53,-28.56,;8.75,-29.89,)|
BDBM50399779 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1ccccc1 |r,wU:3.2,wD:10.12,(40.04,-22.15,;40.04,-20.61,;38.71,-19.84,;37.37,-20.6,;36.04,-19.83,;34.72,-20.6,;34.72,-22.14,;36.04,-22.91,;35.26,-21.57,;36.64,-21.07,;37.37,-22.14,;38.71,-22.92,;38.7,-24.46,;37.37,-25.22,;37.36,-26.76,;38.7,-27.53,;40.04,-26.76,;40.03,-25.22,;41.19,-19.58,;41.2,-18.04,;42.66,-17.58,;43.56,-18.82,;42.65,-20.06,;45.1,-18.83,;45.86,-20.17,;47.4,-20.18,;48.18,-18.85,;47.4,-17.51,;45.87,-17.51,)|
BDBM50399780 Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(34.89,-18.91,;33.35,-18.9,;32.45,-17.65,;30.99,-18.12,;30.98,-19.66,;32.44,-20.14,;29.83,-20.69,;29.83,-22.23,;28.5,-19.92,;27.16,-20.68,;25.83,-19.9,;24.51,-20.68,;24.51,-22.22,;25.83,-22.98,;25.05,-21.65,;26.43,-21.15,;27.16,-22.22,;28.5,-22.99,;28.49,-24.53,;27.16,-25.3,;27.15,-26.84,;28.49,-27.61,;29.83,-26.83,;29.82,-25.3,)|
BDBM50399781 Brc1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(21.88,-19.63,;20.34,-19.62,;19.44,-18.37,;17.98,-18.84,;17.97,-20.37,;19.43,-20.86,;16.82,-21.41,;16.81,-22.95,;15.48,-20.63,;14.15,-21.4,;12.82,-20.62,;11.49,-21.4,;11.49,-22.94,;12.82,-23.7,;12.03,-22.36,;13.41,-21.86,;14.15,-22.94,;15.48,-23.71,;15.48,-25.25,;14.14,-26.01,;14.14,-27.55,;15.47,-28.33,;16.81,-27.55,;16.81,-26.01,)|
BDBM50399782 Cc1ccsc1\C=C\C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(35.12,-1.47,;36.37,-2.37,;37.83,-1.89,;38.74,-3.13,;37.84,-4.38,;36.38,-3.91,;35.04,-4.67,;33.71,-3.9,;32.37,-4.67,;32.37,-6.21,;31.04,-3.89,;29.7,-4.66,;28.38,-3.88,;27.05,-4.66,;27.05,-6.2,;28.38,-6.96,;27.59,-5.62,;28.97,-5.13,;29.7,-6.2,;31.04,-6.97,;31.04,-8.51,;29.7,-9.28,;29.7,-10.81,;31.03,-11.59,;32.37,-10.81,;32.36,-9.28,)|
BDBM50399783 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)\C=C\c1ccccc1 |r,wU:3.2,wD:10.12,(18.34,-5.97,;18.35,-4.43,;17.02,-3.65,;15.68,-4.42,;14.35,-3.64,;13.02,-4.42,;13.02,-5.96,;14.35,-6.72,;13.57,-5.38,;14.94,-4.88,;15.68,-5.96,;17.01,-6.73,;17.01,-8.27,;15.67,-9.04,;15.67,-10.57,;17.01,-11.35,;18.34,-10.57,;18.34,-9.03,;19.68,-3.66,;21.02,-4.43,;22.35,-3.67,;23.68,-4.45,;25.01,-3.68,;25.02,-2.14,;23.68,-1.37,;22.35,-2.14,)|
BDBM50399784 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(on1)-c1ccccc1 |r,wU:3.2,wD:10.12,(6.26,-10.3,;6.27,-8.76,;4.94,-7.98,;3.6,-8.75,;2.27,-7.97,;.94,-8.75,;.94,-10.29,;2.27,-11.05,;1.49,-9.72,;2.86,-9.22,;3.6,-10.29,;4.93,-11.06,;4.93,-12.6,;3.6,-13.37,;3.59,-14.91,;4.93,-15.68,;6.27,-14.9,;6.26,-13.37,;7.61,-7.99,;7.61,-6.46,;9.06,-5.99,;9.96,-7.23,;9.06,-8.47,;9.85,-4.67,;11.39,-4.69,;12.17,-3.37,;11.41,-2.03,;9.87,-2.01,;9.09,-3.34,)|
BDBM50399785 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccon1 |r,wU:3.2,wD:10.12,(38.08,-56.32,;38.08,-54.78,;36.75,-54.01,;35.41,-54.77,;34.08,-54,;32.76,-54.77,;32.76,-56.31,;34.08,-57.08,;33.3,-55.74,;34.68,-55.24,;35.41,-56.31,;36.75,-57.09,;36.74,-58.63,;35.41,-59.39,;35.4,-60.93,;36.74,-61.7,;38.08,-60.93,;38.07,-59.39,;39.42,-54.01,;39.42,-52.49,;40.87,-52.01,;41.77,-53.25,;40.87,-54.49,)|
BDBM50399786 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(o1)-c1ccccc1 |r,wU:3.2,wD:10.12,(22.82,-56.93,;22.83,-55.39,;21.5,-54.61,;20.16,-55.38,;18.83,-54.6,;17.5,-55.38,;17.5,-56.92,;18.83,-57.68,;18.05,-56.34,;19.42,-55.85,;20.16,-56.92,;21.49,-57.69,;21.49,-59.23,;20.15,-60,;20.15,-61.54,;21.49,-62.31,;22.82,-61.53,;22.82,-60,;24.16,-54.62,;24.17,-53.09,;25.62,-52.62,;26.52,-53.86,;25.62,-55.1,;28.05,-53.86,;28.82,-55.2,;30.36,-55.2,;31.13,-53.86,;30.35,-52.53,;28.82,-52.53,)|
BDBM50399787 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(o1)-c1ccccn1 |r,wU:3.2,wD:10.12,(6.75,-56.61,;6.76,-55.07,;5.43,-54.29,;4.09,-55.06,;2.76,-54.28,;1.43,-55.06,;1.43,-56.6,;2.76,-57.36,;1.98,-56.03,;3.35,-55.53,;4.09,-56.6,;5.42,-57.37,;5.42,-58.91,;4.09,-59.68,;4.08,-61.22,;5.42,-61.99,;6.76,-61.21,;6.75,-59.68,;8.1,-54.3,;8.1,-52.77,;9.55,-52.3,;10.45,-53.54,;9.55,-54.78,;11.98,-53.54,;12.75,-52.21,;14.29,-52.21,;15.06,-53.55,;14.29,-54.88,;12.75,-54.88,)|
BDBM50399788 Brc1ccc(o1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(45.59,-41.07,;44.05,-41.07,;43.15,-39.83,;41.69,-40.3,;41.69,-41.83,;43.15,-42.3,;40.36,-42.6,;40.35,-44.14,;39.02,-41.82,;37.69,-42.59,;36.36,-41.81,;35.03,-42.59,;35.03,-44.13,;36.36,-44.89,;35.57,-43.55,;36.95,-43.06,;37.69,-44.13,;39.02,-44.9,;39.02,-46.44,;37.68,-47.21,;37.68,-48.75,;39.01,-49.52,;40.35,-48.74,;40.35,-47.21,)|
BDBM50399789 Brc1ccoc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(30.28,-39.8,;31.52,-40.71,;32.98,-40.24,;33.88,-41.48,;32.98,-42.71,;31.52,-42.24,;30.19,-43.01,;30.18,-44.55,;28.86,-42.23,;27.52,-43,;26.19,-42.22,;24.86,-43,;24.86,-44.54,;26.19,-45.3,;25.41,-43.96,;26.78,-43.46,;27.52,-44.54,;28.85,-45.31,;28.85,-46.85,;27.51,-47.61,;27.51,-49.15,;28.84,-49.93,;30.18,-49.15,;30.18,-47.61,)|
BDBM50399790 Clc1coc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(22.68,-39.72,;22.21,-41.18,;23.1,-42.42,;22.2,-43.65,;20.75,-43.18,;20.75,-41.65,;19.41,-43.95,;19.41,-45.49,;18.08,-43.17,;16.75,-43.94,;15.42,-43.16,;14.09,-43.94,;14.09,-45.48,;15.42,-46.24,;14.63,-44.9,;16.01,-44.41,;16.75,-45.48,;18.08,-46.25,;18.08,-47.79,;16.74,-48.56,;16.74,-50.09,;18.07,-50.87,;19.41,-50.09,;19.41,-48.55,)|
BDBM50399791 Cc1ccc(o1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(11.8,-41.67,;10.26,-41.67,;9.36,-40.43,;7.9,-40.9,;7.9,-42.43,;9.35,-42.91,;6.56,-43.2,;6.56,-44.74,;5.23,-42.43,;3.9,-43.19,;2.57,-42.41,;1.24,-43.19,;1.24,-44.73,;2.57,-45.49,;1.78,-44.16,;3.16,-43.66,;3.9,-44.73,;5.23,-45.5,;5.23,-47.04,;3.89,-47.81,;3.89,-49.35,;5.22,-50.12,;6.56,-49.34,;6.56,-47.81,)|
BDBM50399792 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1 |r,wU:3.2,wD:10.12,(41.77,-32.17,;41.78,-30.63,;40.44,-29.86,;39.11,-30.62,;37.78,-29.84,;36.45,-30.62,;36.45,-32.16,;37.78,-32.92,;36.99,-31.59,;38.37,-31.09,;39.11,-32.16,;40.44,-32.93,;40.44,-34.47,;39.1,-35.24,;39.1,-36.78,;40.43,-37.55,;41.77,-36.78,;41.77,-35.24,;43.11,-29.86,;43.11,-28.33,;44.44,-27.56,;44.44,-26.03,;45.77,-25.26,;47.11,-26.03,;47.1,-27.57,;45.77,-28.34,;45.77,-29.88,;44.44,-30.64,)|
BDBM50399794 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc2cccnc12 |r,wU:3.2,wD:10.12,(18.66,-33.72,;18.66,-32.18,;17.33,-31.41,;15.99,-32.18,;14.67,-31.4,;13.34,-32.18,;13.34,-33.72,;14.67,-34.48,;13.88,-33.14,;15.26,-32.64,;15.99,-33.72,;17.33,-34.49,;17.33,-36.03,;15.99,-36.79,;15.99,-38.33,;17.32,-39.11,;18.66,-38.33,;18.66,-36.79,;20,-31.42,;21.32,-32.2,;22.66,-31.43,;22.67,-29.89,;21.32,-29.12,;21.32,-27.59,;20,-26.82,;18.66,-27.6,;18.67,-29.13,;19.99,-29.89,)|
BDBM50399795 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2ccccc2n1 |r,wU:3.2,wD:10.12,(7.54,-32.22,;7.54,-30.68,;6.21,-29.91,;4.88,-30.68,;3.55,-29.9,;2.22,-30.68,;2.22,-32.22,;3.55,-32.98,;2.76,-31.64,;4.14,-31.14,;4.88,-32.22,;6.21,-32.99,;6.21,-34.53,;4.87,-35.29,;4.87,-36.83,;6.2,-37.61,;7.54,-36.83,;7.54,-35.29,;8.88,-29.92,;8.88,-28.39,;10.21,-27.62,;11.55,-28.39,;12.87,-27.63,;14.19,-28.39,;14.19,-29.93,;12.86,-30.7,;11.54,-29.93,;10.21,-30.7,)|
BDBM50399796 Clc1cccc(n1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(44.25,-18.33,;42.92,-17.56,;42.92,-16.02,;41.58,-15.24,;40.25,-16.01,;40.26,-17.54,;41.58,-18.32,;38.92,-18.31,;38.92,-19.85,;37.59,-17.54,;36.25,-18.3,;34.92,-17.52,;33.6,-18.3,;33.6,-19.84,;34.92,-20.6,;34.14,-19.27,;35.52,-18.77,;36.25,-19.84,;37.59,-20.61,;37.58,-22.15,;36.25,-22.92,;36.24,-24.46,;37.58,-25.23,;38.92,-24.45,;38.91,-22.92,)|
BDBM50399797 Clc1ccc(nc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(33.71,-15.48,;32.38,-16.24,;31.04,-15.47,;29.71,-16.24,;29.71,-17.77,;31.04,-18.55,;32.37,-17.79,;28.37,-18.54,;28.37,-20.08,;27.04,-17.76,;25.71,-18.53,;24.38,-17.75,;23.05,-18.53,;23.05,-20.07,;24.38,-20.83,;23.59,-19.49,;24.97,-18.99,;25.71,-20.07,;27.04,-20.84,;27.04,-22.38,;25.7,-23.14,;25.7,-24.68,;27.03,-25.46,;28.37,-24.68,;28.37,-23.14,)|
BDBM50399798 Clc1ccnc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(19.65,-12.2,;19.65,-13.74,;20.99,-14.52,;20.98,-16.06,;19.65,-16.82,;18.32,-16.04,;18.32,-14.51,;16.99,-16.81,;16.98,-18.35,;15.66,-16.03,;14.32,-16.8,;12.99,-16.02,;11.66,-16.8,;11.66,-18.34,;12.99,-19.1,;12.21,-17.77,;13.58,-17.27,;14.32,-18.34,;15.65,-19.11,;15.65,-20.65,;14.31,-21.42,;14.31,-22.96,;15.64,-23.73,;16.98,-22.95,;16.98,-21.42,)|
BDBM50399799 Clc1cccnc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(6.12,-14.18,;7.45,-14.95,;8.78,-14.18,;10.12,-14.95,;10.12,-16.49,;8.78,-17.26,;7.46,-16.48,;6.12,-17.24,;6.12,-18.78,;4.79,-16.47,;3.45,-17.24,;2.12,-16.46,;.8,-17.24,;.8,-18.78,;2.12,-19.54,;1.34,-18.2,;2.72,-17.7,;3.45,-18.78,;4.79,-19.55,;4.78,-21.09,;3.45,-21.85,;3.44,-23.39,;4.78,-24.17,;6.12,-23.39,;6.11,-21.85,)|
BDBM50399800 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccncc1 |r,wU:3.2,wD:10.12,(39.85,-7.06,;39.85,-5.52,;38.52,-4.75,;37.19,-5.51,;35.86,-4.74,;34.53,-5.51,;34.53,-7.05,;35.86,-7.82,;35.07,-6.48,;36.45,-5.98,;37.19,-7.05,;38.52,-7.83,;38.52,-9.37,;37.18,-10.13,;37.18,-11.67,;38.51,-12.44,;39.85,-11.67,;39.85,-10.13,;41.19,-4.76,;42.52,-5.54,;43.85,-4.77,;43.86,-3.23,;42.52,-2.46,;41.19,-3.23,)|
BDBM50399801 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccn1 |r,wU:3.2,wD:10.12,(30.17,-7.48,;30.18,-5.93,;28.85,-5.16,;27.51,-5.93,;26.18,-5.15,;24.85,-5.93,;24.85,-7.47,;26.18,-8.23,;25.4,-6.89,;26.77,-6.39,;27.51,-7.47,;28.84,-8.24,;28.84,-9.78,;27.5,-10.54,;27.5,-12.08,;28.84,-12.86,;30.18,-12.08,;30.17,-10.54,;31.51,-5.17,;31.51,-3.64,;32.84,-2.87,;34.18,-3.64,;34.18,-5.18,;32.84,-5.95,)|
BDBM50399802 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccnc1 |r,wU:3.2,wD:10.12,(18.75,-6.94,;18.75,-5.4,;17.42,-4.62,;16.09,-5.39,;14.76,-4.61,;13.43,-5.39,;13.43,-6.93,;14.76,-7.69,;13.97,-6.35,;15.35,-5.86,;16.09,-6.93,;17.42,-7.7,;17.42,-9.24,;16.08,-10.01,;16.08,-11.55,;17.41,-12.32,;18.75,-11.54,;18.75,-10.01,;20.09,-4.63,;20.08,-3.1,;21.41,-2.33,;22.76,-3.11,;22.75,-4.65,;21.41,-5.41,)|
BDBM50399803 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2OCCOc2c1 |r,wU:3.2,wD:10.12,(6.11,-6.8,;6.11,-5.26,;4.78,-4.48,;3.45,-5.25,;2.12,-4.47,;.79,-5.25,;.79,-6.79,;2.12,-7.55,;1.33,-6.21,;2.71,-5.72,;3.45,-6.79,;4.78,-7.56,;4.78,-9.1,;3.44,-9.87,;3.44,-11.41,;4.77,-12.18,;6.11,-11.4,;6.11,-9.87,;7.45,-4.49,;7.45,-2.96,;8.77,-2.19,;10.12,-2.97,;11.45,-2.19,;12.79,-2.97,;12.78,-4.51,;11.44,-5.28,;10.11,-4.51,;8.78,-5.27,)|
BDBM50399804 COc1cc(F)c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(F)c1 |r,wU:10.9,wD:17.19,(46.25,-53.28,;44.92,-52.51,;43.58,-53.28,;43.58,-54.82,;42.24,-55.58,;42.23,-57.12,;40.92,-54.8,;39.58,-55.57,;39.58,-57.11,;38.25,-54.8,;36.91,-55.56,;35.58,-54.78,;34.26,-55.56,;34.26,-57.1,;35.58,-57.86,;34.8,-56.53,;36.18,-56.03,;36.91,-57.1,;38.25,-57.87,;38.24,-59.41,;36.91,-60.18,;36.9,-61.72,;38.24,-62.49,;39.58,-61.71,;39.57,-60.18,;40.91,-53.27,;39.58,-52.51,;42.24,-52.5,)|
BDBM50399805 Clc1ccc(cc1Cl)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(33.59,-52.81,;32.26,-53.57,;30.92,-52.8,;29.59,-53.57,;29.59,-55.1,;30.92,-55.88,;32.25,-55.12,;33.58,-55.89,;28.26,-55.87,;28.25,-57.41,;26.93,-55.09,;25.59,-55.86,;24.26,-55.08,;22.93,-55.86,;22.93,-57.4,;24.26,-58.16,;23.48,-56.82,;24.85,-56.32,;25.59,-57.4,;26.92,-58.17,;26.92,-59.71,;25.58,-60.47,;25.58,-62.01,;26.91,-62.79,;28.25,-62.01,;28.25,-60.47,)|
BDBM50399806 Clc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(Cl)c1 |r,wU:8.7,wD:15.17,(22.87,-52.69,;21.53,-53.46,;20.19,-52.69,;18.86,-53.46,;18.87,-54.99,;17.53,-55.75,;17.53,-57.29,;16.2,-54.98,;14.87,-55.75,;13.54,-54.97,;12.21,-55.75,;12.21,-57.29,;13.54,-58.05,;12.75,-56.71,;14.13,-56.21,;14.87,-57.29,;16.2,-58.06,;16.2,-59.6,;14.86,-60.36,;14.86,-61.9,;16.19,-62.68,;17.53,-61.9,;17.53,-60.36,;20.19,-55.77,;20.18,-57.31,;21.53,-55,)|
BDBM50399807 Oc1ccc(cc1F)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(12.1,-51.99,;10.76,-52.76,;9.42,-51.99,;8.09,-52.76,;8.1,-54.29,;9.42,-55.07,;10.76,-54.3,;12.09,-55.08,;6.76,-55.05,;6.76,-56.59,;5.43,-54.28,;4.09,-55.05,;2.76,-54.27,;1.43,-55.05,;1.43,-56.59,;2.76,-57.35,;1.98,-56.01,;3.35,-55.51,;4.09,-56.59,;5.42,-57.36,;5.42,-58.9,;4.09,-59.66,;4.08,-61.2,;5.42,-61.98,;6.76,-61.2,;6.75,-59.66,)|
BDBM50399808 OCc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(45.96,-39.75,;44.63,-38.98,;43.3,-39.74,;43.29,-41.29,;41.95,-42.05,;40.63,-41.27,;40.62,-39.74,;41.95,-38.97,;39.29,-42.04,;39.29,-43.58,;37.96,-41.26,;36.63,-42.03,;35.3,-41.25,;33.97,-42.03,;33.97,-43.57,;35.3,-44.33,;34.51,-42.99,;35.89,-42.5,;36.63,-43.57,;37.96,-44.34,;37.96,-45.88,;36.62,-46.65,;36.62,-48.18,;37.95,-48.96,;39.29,-48.18,;39.29,-46.65,)|
BDBM50399809 Oc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(34.6,-38.29,;33.26,-39.06,;33.26,-40.6,;31.92,-41.37,;30.6,-40.59,;30.59,-39.06,;31.92,-38.29,;29.26,-41.35,;29.26,-42.89,;27.93,-40.58,;26.59,-41.34,;25.26,-40.57,;23.93,-41.34,;23.93,-42.88,;25.26,-43.65,;24.48,-42.31,;25.86,-41.81,;26.59,-42.88,;27.93,-43.66,;27.92,-45.2,;26.59,-45.96,;26.58,-47.5,;27.92,-48.27,;29.26,-47.5,;29.25,-45.96,)|
BDBM50399810 COc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(23.91,-38.77,;22.58,-38,;21.25,-38.76,;21.24,-40.31,;19.9,-41.07,;18.58,-40.29,;18.57,-38.76,;19.9,-37.99,;17.24,-41.06,;17.24,-42.6,;15.91,-40.28,;14.58,-41.05,;13.25,-40.27,;11.92,-41.05,;11.92,-42.59,;13.25,-43.35,;12.46,-42.01,;13.84,-41.52,;14.58,-42.59,;15.91,-43.36,;15.91,-44.9,;14.57,-45.67,;14.57,-47.2,;15.9,-47.98,;17.24,-47.2,;17.24,-45.67,)|
BDBM50399811 CN(C)c1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:12.12,wD:19.22,(13.07,-39.29,;11.74,-38.52,;11.74,-36.98,;10.4,-39.29,;10.4,-40.83,;9.06,-41.59,;7.74,-40.81,;7.73,-39.28,;9.06,-38.51,;6.4,-41.58,;6.4,-43.12,;5.07,-40.8,;3.73,-41.57,;2.4,-40.79,;1.08,-41.57,;1.08,-43.11,;2.4,-43.87,;1.62,-42.53,;3,-42.04,;3.73,-43.11,;5.07,-43.88,;5.06,-45.42,;3.73,-46.19,;3.72,-47.73,;5.06,-48.5,;6.4,-47.72,;6.39,-46.19,)|
BDBM50399812 Clc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(34.48,-26.27,;33.14,-27.04,;33.14,-28.58,;31.8,-29.34,;30.47,-28.56,;30.47,-27.03,;31.8,-26.26,;29.14,-29.33,;29.13,-30.87,;27.81,-28.56,;26.47,-29.32,;25.14,-28.54,;23.81,-29.32,;23.81,-30.86,;25.14,-31.62,;24.36,-30.29,;25.73,-29.79,;26.47,-30.86,;27.8,-31.63,;27.8,-33.17,;26.46,-33.94,;26.46,-35.48,;27.8,-36.25,;29.13,-35.48,;29.13,-33.94,)|
BDBM50399813 Clc1cccc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(22.35,-28.33,;21.02,-27.56,;21.03,-26.02,;19.69,-25.24,;18.36,-26.01,;18.36,-27.54,;19.69,-28.32,;17.03,-28.31,;17.02,-29.85,;15.69,-27.53,;14.36,-28.3,;13.03,-27.52,;11.7,-28.3,;11.7,-29.84,;13.03,-30.6,;12.24,-29.27,;13.62,-28.77,;14.36,-29.84,;15.69,-30.61,;15.69,-32.15,;14.35,-32.92,;14.35,-34.46,;15.68,-35.23,;17.02,-34.45,;17.02,-32.92,)|
BDBM50399814 Clc1ccccc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(9.12,-29.19,;9.13,-27.65,;10.47,-26.88,;10.47,-25.34,;9.13,-24.57,;7.8,-25.34,;7.81,-26.87,;6.47,-27.63,;6.47,-29.17,;5.14,-26.86,;3.8,-27.62,;2.47,-26.85,;1.15,-27.62,;1.15,-29.16,;2.47,-29.93,;1.69,-28.59,;3.07,-28.09,;3.8,-29.16,;5.14,-29.94,;5.13,-31.48,;3.8,-32.24,;3.79,-33.78,;5.13,-34.55,;6.47,-33.78,;6.46,-32.24,)|
BDBM50399815 Fc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(44.26,-11.46,;42.92,-12.23,;42.92,-13.77,;41.58,-14.53,;40.26,-13.75,;40.25,-12.22,;41.58,-11.45,;38.92,-14.52,;38.92,-16.06,;37.59,-13.74,;36.25,-14.51,;34.92,-13.73,;33.59,-14.51,;33.59,-16.05,;34.92,-16.81,;34.14,-15.48,;35.52,-14.98,;36.25,-16.05,;37.59,-16.82,;37.58,-18.36,;36.25,-19.13,;36.24,-20.67,;37.58,-21.44,;38.92,-20.66,;38.91,-19.13,)|
BDBM50399816 Fc1cccc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(32.46,-14.2,;31.13,-13.43,;31.14,-11.88,;29.8,-11.11,;28.47,-11.88,;28.47,-13.41,;29.8,-14.19,;27.14,-14.18,;27.13,-15.72,;25.81,-13.4,;24.47,-14.17,;23.14,-13.39,;21.81,-14.17,;21.81,-15.71,;23.14,-16.47,;22.36,-15.13,;23.73,-14.64,;24.47,-15.71,;25.8,-16.48,;25.8,-18.02,;24.46,-18.79,;24.46,-20.32,;25.79,-21.1,;27.13,-20.32,;27.13,-18.79,)|
BDBM50399817 Fc1ccccc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(19.05,-15.15,;19.06,-13.61,;20.39,-12.84,;20.4,-11.3,;19.06,-10.53,;17.73,-11.3,;17.73,-12.83,;16.4,-13.59,;16.39,-15.13,;15.06,-12.82,;13.73,-13.59,;12.4,-12.81,;11.07,-13.59,;11.07,-15.13,;12.4,-15.89,;11.61,-14.55,;12.99,-14.05,;13.73,-15.13,;15.06,-15.9,;15.06,-17.44,;13.72,-18.2,;13.72,-19.74,;15.05,-20.51,;16.39,-19.74,;16.39,-18.2,)|
BDBM50399818 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(23.13,-6.85,;23.15,-5.31,;21.83,-4.52,;20.48,-5.27,;19.01,-4.63,;17.66,-5.24,;17.38,-6.63,;18.75,-6,;18.5,-4.09,;18.94,-2.99,;20.29,-6.65,;21.05,-7.99,;20.26,-9.32,;18.72,-9.3,;17.94,-10.63,;18.7,-11.97,;20.25,-11.98,;21.03,-10.65,;24.49,-4.55,;25.81,-5.34,;27.16,-4.59,;27.18,-3.05,;25.84,-2.26,;24.51,-3.02,)|
BDBM50399819 O=C(N[C@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:10.12,wD:3.2,(6.45,-21.04,;6.45,-19.5,;5.12,-18.72,;3.78,-19.49,;2.44,-18.71,;1.11,-19.49,;1.11,-21.04,;2.44,-21.8,;1.65,-20.45,;3.03,-19.96,;3.78,-21.04,;5.11,-21.81,;5.11,-23.35,;3.77,-24.12,;3.77,-25.66,;5.1,-26.43,;6.44,-25.65,;6.44,-24.12,;7.61,-18.46,;7.61,-16.92,;9.08,-16.46,;9.71,-15.06,;11.23,-14.91,;12.13,-16.16,;11.5,-17.56,;9.97,-17.7,;9.06,-18.94,)|
BDBM50399820 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1 |r,wU:3.2,wD:10.12,(6.12,-6.92,;6.12,-5.37,;4.79,-4.6,;3.45,-5.37,;2.12,-4.59,;.79,-5.37,;.79,-6.91,;2.12,-7.67,;1.33,-6.34,;2.71,-5.84,;3.45,-6.91,;4.78,-7.68,;4.78,-9.23,;3.45,-10,;3.44,-11.54,;4.77,-12.31,;6.12,-11.54,;6.11,-10,;7.28,-4.34,;7.29,-2.8,;8.75,-2.33,;9.38,-.95,;10.9,-.79,;11.8,-2.04,;11.17,-3.44,;11.88,-4.81,;13.42,-4.87,;14.13,-6.23,;13.31,-7.54,;11.76,-7.47,;11.05,-6.1,;9.64,-3.58,;8.74,-4.83,)|
BDBM50399821 COc1ccccc1-c1cccc2cc(oc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:20.22,wD:27.32,(44.13,-52.77,;42.59,-52.71,;41.77,-54.02,;42.49,-55.38,;41.66,-56.69,;40.12,-56.62,;39.41,-55.25,;40.24,-53.95,;39.52,-52.59,;40.16,-51.19,;39.26,-49.94,;37.74,-50.1,;37.11,-51.49,;35.65,-51.96,;35.64,-53.49,;37.1,-53.97,;38,-52.74,;34.49,-54.53,;34.48,-56.07,;33.15,-53.75,;31.82,-54.52,;30.49,-53.74,;29.16,-54.52,;29.16,-56.06,;30.49,-56.82,;29.7,-55.48,;31.08,-54.98,;31.82,-56.06,;33.15,-56.83,;33.15,-58.37,;31.81,-59.14,;31.81,-60.68,;33.14,-61.45,;34.48,-60.68,;34.48,-59.14,)|
BDBM50399822 Clc1cc(Br)c2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(25.84,-48.8,;25.2,-50.21,;26.1,-51.46,;25.47,-52.86,;26.37,-54.11,;23.95,-53,;23.04,-54.24,;21.58,-53.76,;21.59,-52.22,;23.06,-51.76,;23.68,-50.36,;20.43,-54.8,;20.42,-56.34,;19.09,-54.02,;17.76,-54.79,;16.42,-54.01,;15.09,-54.79,;15.09,-56.33,;16.42,-57.09,;15.64,-55.75,;17.02,-55.26,;17.76,-56.33,;19.09,-57.1,;19.09,-58.65,;17.75,-59.41,;17.75,-60.95,;19.08,-61.73,;20.42,-60.95,;20.42,-59.41,)|
BDBM50399823 COc1c(oc2ccc(Cl)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:15.16,wD:22.26,(8.1,-50.6,;7.93,-52.13,;9.17,-53.04,;9.16,-54.58,;10.62,-55.06,;11.53,-53.82,;13.05,-53.68,;13.69,-52.28,;12.78,-51.03,;13.42,-49.62,;11.26,-51.19,;10.64,-52.58,;8.01,-55.62,;8,-57.16,;6.68,-54.84,;5.34,-55.61,;4.01,-54.83,;2.67,-55.61,;2.67,-57.15,;4.01,-57.91,;3.22,-56.57,;4.6,-56.08,;5.34,-57.15,;6.67,-57.92,;6.67,-59.47,;5.33,-60.23,;5.33,-61.77,;6.66,-62.55,;8.01,-61.77,;8,-60.23,)|
BDBM50399824 Cc1c(oc2c(Cl)cccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(34.4,-38.71,;35.64,-39.62,;35.63,-41.16,;37.09,-41.64,;37.99,-40.4,;39.52,-40.26,;40.41,-41.51,;40.15,-38.86,;39.25,-37.61,;37.73,-37.77,;37.1,-39.16,;34.48,-42.19,;34.47,-43.74,;33.15,-41.42,;31.81,-42.19,;30.48,-41.41,;29.15,-42.19,;29.15,-43.73,;30.48,-44.49,;29.69,-43.15,;31.07,-42.65,;31.81,-43.73,;33.14,-44.5,;33.14,-46.04,;31.8,-46.81,;31.8,-48.35,;33.14,-49.12,;34.48,-48.34,;34.47,-46.81,)|
BDBM50425040 C[C@H](CCOc1nc(C)cn1C)N(C)C |r|
BDBM50425041 C[C@H](CCOc1nccn1C)N(C)C |r|
BDBM50425042 C[C@H](CCOC(=O)N(C)C)N(C)C |r|
BDBM50425043 C[C@H](CCOc1nc(Br)cn1C)N(C)C |r|
BDBM50430232 CN(C)CCCn1c2ccccc2cc(C#N)c1=O
BDBM50420604 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420605 COc1ccccc1-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420606 Fc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420607 Brc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420608 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCOCC2)[nH]n1
BDBM50420609 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCCC2)[nH]n1
BDBM50420610 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCOCC2)[nH]n1
BDBM50420611 COc1ccc(cc1)-c1cc(NC(=O)C(C)CCCN2CCCN(CC2)C(C)=O)[nH]n1
BDBM50420612 Clc1ccc(cc1)-c1ccc(NC(=O)CCCCN2CCCCC2)cc1
BDBM50420613 Clc1ccc(cc1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
BDBM50420614 Clc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420615 Clc1ccc(cc1)-c1csc(NC(=O)CCCCN2CCCCC2)n1
BDBM50420616 COc1cccc(c1)-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420617 O=C(CCCCN1CCCCC1)Nc1cc(n[nH]1)-c1ccncc1
BDBM50420618 FC(F)(F)c1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420619 O=C(CCCCN1CCCCC1)Nc1cc(n[nH]1)-c1ccco1
BDBM50420620 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCC(C)CC2)[nH]n1
BDBM50420621 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCNC(=O)C2)[nH]n1
BDBM50420622 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCC(CC2)C(N)=O)[nH]n1
BDBM50420623 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCNCC2)[nH]n1
BDBM50420624 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCNC(=O)CC2)[nH]n1
BDBM50420625 COc1ccc(cc1)-c1n[nH]c(NC(=O)CCCCN2CCCN(CC2)C(C)=O)c1C
BDBM50420626 COc1ccc(cc1)-c1c[nH]c(NC(=O)CCCCN2CCCN(CC2)C(C)=O)n1
BDBM50420627 COc1ccc(cc1)-c1n[nH]c(NC(=O)CCCCN2CCCCC2)c1C
BDBM50433471 Fc1ccc(cc1)-c1nnc(o1)N1CCN2CCC1CC2 |(37.92,-5.9,;36.59,-6.67,;35.24,-5.9,;33.91,-6.67,;33.92,-8.2,;35.25,-8.98,;36.58,-8.22,;32.58,-8.97,;32.1,-10.44,;30.56,-10.44,;30.07,-8.97,;31.33,-8.06,;28.61,-8.49,;28.4,-6.96,;27.07,-6.17,;25.63,-6.72,;25.15,-8.19,;26.01,-9.47,;27.55,-9.6,;26.54,-8.59,;27.07,-7.59,)|
BDBM50428370 CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12 |r|
BDBM50428371 CC(C)C(=O)N[C@@H]1CCN2CCCC[C@@H]12 |r|
BDBM50428079 Cc1ncc(cc1OC[C@@H]1CCN1)C#CC1CC1 |r|
BDBM50428372 CC(C)C(=O)N[C@H]1CCN2CCCC[C@@H]12 |r|
BDBM50428080 Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
BDBM50428081 Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r|
BDBM50428082 CCCCC#Cc1cnc(C)c(OC[C@H]2CCN2)c1 |r|
BDBM50428083 CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1 |r|
BDBM50428084 CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1 |r|
BDBM50428085 CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r|
BDBM50428086 Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCCl |r|
BDBM50430233 CN(C)CCCn1ccc(-c2ccccc2)c(C#N)c1=O
BDBM50430234 CN(C)CCCCn1c2ccccc2c(cc1=O)-c1ccccc1
BDBM50430235 CN(C)CCn1c2ccccc2c(cc1=O)-c1ccccc1
BDBM50430236 O=c1c(C#N)c(-c2ccccc2)c2ccccc2n1CCCN1CCCC1
BDBM50430237 CCN(C)CCCn1c2ccccc2c(-c2ccccc2)c(C#N)c1=O
BDBM50430238 CN(C)CCCn1c2ccccc2c(cc1=O)-c1ccccc1
BDBM50430239 Cc1ccccc1-c1cc(=O)n(CC2CCCNC2)c2ccccc12
BDBM50430240 COc1cccc(c1)-c1cc(=O)n(CC2CCCNC2)c2ccccc12
BDBM50430241 CN(C)CCCn1c2ccccc2c(-c2ccccc2)c(C#N)c1=O
BDBM50430242 CNCCCn1c2ccccc2c(-c2ccccc2)c(C#N)c1=O
BDBM50430243 O=c1c(C#N)c(-c2ccccc2)c2ccccc2n1CC1CCCNC1
BDBM50430244 O=c1cc(-c2ccccc2)c2ccccc2n1CC1CNCCO1
BDBM50430245 O=c1cc(-c2ccccc2)c2ccccc2n1CC1CCCNC1
BDBM50430246 O=c1cc(-c2ccccc2)c2ccccc2n1CC1CN2CCC1CC2 |(72.27,-24.15,;70.94,-23.38,;70.94,-21.83,;69.6,-21.04,;69.59,-19.51,;70.93,-18.74,;70.93,-17.21,;69.6,-16.44,;68.26,-17.21,;68.27,-18.75,;68.26,-21.82,;66.92,-21.06,;65.59,-21.83,;65.59,-23.37,;66.93,-24.14,;68.25,-23.38,;69.59,-24.15,;69.59,-25.69,;68.25,-26.46,;66.93,-25.68,;65.6,-26.43,;65.58,-27.97,;66.91,-28.75,;68.26,-27.99,;67.11,-26.42,;66.35,-27.76,)|
BDBM50430247 O=c1cc(-c2cccc3[nH]ccc23)c2ccccc2n1CC1CCCNC1
BDBM50430248 CC(=O)NCc1cccc(c1)-c1cc(=O)n(CC2CCCNC2)c2ccccc12
BDBM50430249 CS(=O)(=O)NCc1cccc(c1)-c1cc(=O)n(CC2CCCNC2)c2ccccc12
BDBM50430250 CC(=O)NCc1cccc(c1)-c1cc(=O)n(CC2CN3CCC2CC3)c2ccccc12 |(23.34,-47.59,;22,-46.82,;22,-45.28,;20.68,-47.59,;19.34,-46.82,;18.01,-47.59,;16.68,-46.82,;15.34,-47.59,;15.34,-49.13,;16.67,-49.89,;18.01,-49.13,;16.67,-51.42,;18.02,-52.21,;18.02,-53.76,;19.35,-54.54,;16.67,-54.53,;16.67,-56.07,;15.33,-56.84,;14,-56.06,;12.67,-56.82,;12.66,-58.36,;13.99,-59.14,;15.33,-58.37,;14.19,-56.81,;13.43,-58.14,;15.33,-53.76,;14,-54.53,;12.67,-53.75,;12.67,-52.21,;14,-51.44,;15.33,-52.2,)|
BDBM50430251 CS(=O)(=O)NCc1cccc(c1)-c1cc(=O)n(CC2CN3CCC2CC3)c2ccccc12 |(12.11,-47.63,;10.77,-46.86,;9.99,-45.52,;11.54,-45.52,;9.44,-47.63,;8.11,-46.86,;6.77,-47.63,;5.44,-46.86,;4.1,-47.64,;4.11,-49.17,;5.44,-49.94,;6.77,-49.17,;5.44,-51.47,;6.79,-52.25,;6.78,-53.81,;8.11,-54.58,;5.44,-54.58,;5.43,-56.12,;4.1,-56.88,;2.77,-56.1,;1.44,-56.86,;1.43,-58.4,;2.76,-59.18,;4.1,-58.42,;2.95,-56.85,;2.19,-58.19,;4.1,-53.8,;2.77,-54.57,;1.43,-53.8,;1.44,-52.25,;2.76,-51.48,;4.1,-52.25,)|
BDBM50430252 O=c1cc(-c2cccc3[nH]ccc23)c2ccccc2n1CC1CN2CCC1CC2 |(71.88,-38.9,;70.55,-38.12,;70.55,-36.57,;69.21,-35.78,;69.21,-34.25,;67.88,-33.49,;67.87,-31.95,;69.21,-31.17,;70.54,-31.94,;72,-31.47,;72.91,-32.71,;72.01,-33.96,;70.54,-33.48,;67.87,-36.56,;66.53,-35.8,;65.2,-36.57,;65.2,-38.11,;66.54,-38.88,;67.87,-38.12,;69.2,-38.89,;69.2,-40.43,;67.86,-41.2,;66.54,-40.42,;65.2,-41.18,;65.19,-42.72,;66.52,-43.5,;67.87,-42.73,;66.72,-41.17,;65.96,-42.5,)|
BDBM50430253 Cc1ccc(cc1)-c1cc(=O)n(CC2CCCNC2)c2ccccc12
BDBM50430254 CN1CCCC(Cn2c3ccccc3c(-c3ccccc3)c(C#N)c2=O)C1
BDBM50430230 CC(CN(C)C)Cn1c2ccccc2c(cc1=O)-c1ccccc1
BDBM50430231 CC(CCn1c2ccccc2c(cc1=O)-c1ccccc1)N(C)C
BDBM50422013 CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
BDBM50016178 C(Oc1cccnc1)C1CNCCN1c1nc2ccccc2o1
BDBM50016179 Cl.COc1ccc2nc(oc2c1)N1CCNCC1COc1cccnc1
BDBM50016180 Cl.COc1ccc2oc(nc2c1)N1CCNCC1COc1cccnc1
BDBM50016181 Cl.Brc1ccc2oc(nc2c1)N1CCNCC1COc1cccnc1
BDBM50016182 Cl.Brc1ccc2oc(nc2c1)N1CCNC[C@@H]1COc1cccnc1 |r|
BDBM50016184 Cl.C(Oc1cccnc1)C1CNCCN1c1nc2ncccc2o1
BDBM50016186 Cl.C(Oc1cccnc1)[C@@H]1CNCCN1c1nc2ncccc2o1 |r|
BDBM50016188 Cl.COc1ccc2nc(sc2c1)N1CCNCC1COc1cccnc1
BDBM50016190 Cl.COc1ccc2nc(sc2c1)N1CCNC[C@H]1COc1cccnc1 |r|
BDBM50016191 Cl.COc1ccc2sc(nc2c1)N1CCNCC1COc1cccnc1
BDBM50016193 Clc1ccc2nc(sc2c1)N1CCNCC1COc1cccnc1
BDBM50016195 Cl.FC(F)(F)c1ccc2nc(sc2c1)N1CCNCC1COc1cccnc1
BDBM50016202 Cl.Clc1ccc(cc1)C(=O)N1CCNCC1COc1cccnc1
BDBM50016204 Cl.Clc1ccc(CC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016206 Cl.O=C(Nc1ccccc1)N1CCNCC1COc1cccnc1
BDBM50016208 Cl.O=C(Oc1ccccc1)N1CCNCC1COc1cccnc1
BDBM50016211 Cl.Clc1cccc(NC(=O)N2CCNCC2COc2cccnc2)c1
BDBM50016213 Cl.Cc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016215 Cl.CC(C)c1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016217 Cl.COc1ccc(NC(=O)N2CCNC[C@@H]2COc2cccnc2)cc1 |r|
BDBM50016183 Cl.Brc1ccc2oc(nc2c1)N1CCNC[C@H]1COc1cccnc1 |r|
BDBM50016185 Cl.C(Oc1cccnc1)[C@H]1CNCCN1c1nc2ncccc2o1 |r|
BDBM50016187 C(Oc1cccnc1)C1CNCCN1c1nc2ccccc2s1
BDBM50016189 Cl.COc1ccc2nc(sc2c1)N1CCNC[C@@H]1COc1cccnc1 |r|
BDBM50016192 Cl.Cc1ccc2nc(sc2c1)N1CCNCC1COc1cccnc1
BDBM50016194 Cl.FC(F)(F)Oc1ccc2nc(sc2c1)N1CCNCC1COc1cccnc1
BDBM50016196 Cl.Fc1ccc2nc(sc2c1)N1CCNCC1COc1cccnc1
BDBM50016197 Cl.Fc1cccc2sc(nc12)N1CCNCC1COc1cccnc1
BDBM50016210 Cl.COc1ccc(OC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016212 Cl.Clc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1Cl
BDBM50016214 Cl.FC(F)(F)c1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016216 Cl.COc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016218 Cl.COc1ccc(NC(=O)N2CCNC[C@H]2COc2cccnc2)cc1 |r|
BDBM50016219 Cl.COc1cccc(NC(=O)N2CCNCC2COc2cccnc2)c1
BDBM50016221 Cl.COc1ccc(NC(=O)N2CCNCC2COc2cccnc2)c(OC)c1
BDBM50016222 Cl.COc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1Cl
BDBM50016220 Cl.COc1ccccc1NC(=O)N1CCNCC1COc1cccnc1
BDBM50016224 Cl.Brc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016226 Cl.Fc1cc(Br)ccc1NC(=O)N1CCNCC1COc1cccnc1
BDBM50016228 Cl.O=C(Nc1ccc(cc1)C(=O)c1ccccc1)N1CCNCC1COc1cccnc1
BDBM50016198 Cl.Fc1cc(F)c2nc(sc2c1)N1CCNCC1COc1cccnc1
BDBM50016199 Cl.C(Oc1cccnc1)C1CNCCN1c1nc2ncccc2s1
BDBM50016200 Cl.Clc1cnc2nc(sc2c1)N1CCNCC1COc1cccnc1
BDBM50016201 Cl.O=C(N1CCNCC1COc1cccnc1)c1ccccc1
BDBM50016203 Cl.O=C(Cc1ccccc1)N1CCNCC1COc1cccnc1
BDBM50016205 O=C(COc1ccccc1)N1CCNCC1COc1cccnc1
BDBM50016207 Cl.Clc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016209 Cl.Clc1ccc(OC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016223 Cl.FC(F)(F)Oc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50016225 Cl.Cc1cc(NC(=O)N2CCNCC2COc2cccnc2)ccc1Br
BDBM50016227 Cl.O=C(Nc1ccc(cc1)-c1ccccc1)N1CCNCC1COc1cccnc1
BDBM50016229 Cl.O=C(Nc1ccc2OCCc2c1)N1CCNCC1COc1cccnc1
BDBM50019144 CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50019145 CCCCC#Cc1cncc(OC[C@H]2CCN2)c1 |r|
BDBM50019146 CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50019147 CCCCC#Cc1cncc(OC[C@H]2CCCN2)c1 |r|
BDBM50019148 OCCCCc1cn(nn1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50019149 [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50019150 C(Oc1cncc(c1)-c1nnn2CCCCc12)[C@@H]1CCN1 |r|
BDBM50020311 [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1ccc(Cl)cc1)N2C |r|
BDBM50020312 [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cccs1)N2C |r|
BDBM50020313 [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1ccc(Br)s1)N2C |r|
BDBM50020314 [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1ccc3sccc3c1)N2C |r|
BDBM50020315 [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1ccc3occc3c1)N2C |r|
BDBM50020316 [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1ccc(s1)-c1cccs1)N2C |r|
BDBM50020317 [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1ccc(s1)-c1ccco1)N2C |r|
BDBM141848 COc1cc(on1)C(=O)N1CC2CNCC2C1
BDBM141849 O=C(N1CC2CNCC2C1)c1ccc(o1)C#Cc1ccccc1
BDBM141850 Brc1cc(on1)C(=O)N1CC2CNCC2C1
BDBM141851 COc1coc(C(=O)N2CC3CNCC3C2)c1OC
BDBM141852 Fc1cc(F)cc(c1)-c1coc(c1)C(=O)N1CC2CNCC2C1
BDBM141853 O=C(N1CC2CNCC2C1)c1cc(co1)-c1ccccc1
BDBM141854 O=C(N1CC2CNCC2C1)c1cc(co1)-c1ccoc1
BDBM141855 Cc1cc(no1)C(=O)N1CC2CNCC2C1
BDBM141856 Cc1nocc1C(=O)N1CC2CNCC2C1
BDBM141857 Cc1cc(on1)C(=O)N1CC2CNCC2C1
BDBM141878 Cc1ncoc1C(=O)N1CC2CNCC(C2)C1
BDBM141879 Cc1nocc1C(=O)N1CC2CNCC(C2)C1
BDBM141880 Cc1cc(on1)C(=O)N1CC2CNCC(C2)C1
BDBM141881 O=C(N1CC2CNCC(C2)C1)c1cc(on1)C1CC1
BDBM141882 Nc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM141883 Fc1cc(F)cc(c1)-c1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM141884 O=C(N1CC2CNCC(C2)C1)c1cc(co1)-c1ccoc1
BDBM141885 Brc1cc(oc1Br)C(=O)N1CC2CNCC(C2)C1
BDBM141858 Cc1occc1C(=O)N1CC2CNCC2C1
BDBM141859 O=CNc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM141860 COc1ccoc1C(=O)N1CC2CNCC2C1
BDBM141861 Cc1cc(c(o1)C(=O)N1CC2CNCC2C1)C(F)(F)F
BDBM141862 FC(F)(F)c1coc(c1)C(=O)N1CC2CNCC2C1
BDBM141863 Nc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM141864 Cc1oc(cc1Br)C(=O)N1CC2CNCC2C1
BDBM141865 C=Cc1ccoc1C(=O)N1CC2CNCC2C1
BDBM141866 CCCCC#Cc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM141867 Brc1cc(oc1Br)C(=O)N1CC2CNCC2C1
BDBM141886 O=C(N1CC2CNCC(C2)C1)c1ccon1
BDBM141887 Cc1oc(cc1Br)C(=O)N1CC2CNCC(C2)C1
BDBM141888 COc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM141889 O=C(N1CC2CNCC(C2)C1)c1cnco1
BDBM141890 O=C(N1CC2CNCC(C2)C1)c1ccc(o1)C#C
BDBM141891 O=C(N1CC2CNCC(C2)C1)c1ccc(o1)[N+]#[C-]
BDBM141892 Cc1cc(F)c(o1)C(=O)N1CC2CNCC(C2)C1
BDBM141893 O=C(N1CC2CNCC(C2)C1)c1ncco1
BDBM141894 O=C(N1CC2CNCC(C2)C1)c1cc(co1)[N+]#[C-]
BDBM141895 Cc1oncc1C(=O)N1CC2CNCC(C2)C1
BDBM141847 [O-][N+](=O)c1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM141868 O=C(N1CC2CNCC2C1)c1occc1[N+]#[C-]
BDBM141869 O=C(N1CC2CNCC2C1)c1ccon1
BDBM141870 O=C(N1CC2CNCC2C1)c1ccc(o1)C#C
BDBM141871 O=C(N1CC2CNCC2C1)c1ccc(o1)[N+]#[C-]
BDBM141872 Cc1cc(F)c(o1)C(=O)N1CC2CNCC2C1
BDBM141873 FC(F)c1cc(co1)C(=O)N1CC2CNCC2C1
BDBM141874 COc1cc(on1)C(=O)N1CC2CNCC(C2)C1
BDBM141875 Brc1cc(on1)C(=O)N1CC2CNCC(C2)C1
BDBM141876 CC(=O)Nc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM141877 Cc1cc(no1)C(=O)N1CC2CNCC(C2)C1
BDBM141896 O=C(N1CC2CNCC(C2)C1)c1ccno1
BDBM50032929 OC(=O)C(F)(F)F.[H][C@@]12CNC[C@]1([H])CN(C2)c1cncc(c1)[C@H]1C[C@@H]1CCOCC |r|
BDBM50045045 [H][C@]12C[C@]([H])(CNC1)c1cc(ccc21)C(F)(F)F |r|
BDBM184561 Fc1ncc(cc1-c1ccc(cc1)N(=O)=O)C1CC2CCC1N2 |THB:4:16:19.20:22|
BDBM50050762 O=C(NCCCCN1CCOCC1)c1ccc(cc1)-c1cccnc1
BDBM50050763 O=C(NCCCCN1CCOCC1)c1ccc(cc1)-c1ccccc1
BDBM50050764 C(CCc1nnnn1-c1ccc(cc1)-c1cccnc1)CN1CCOCC1
BDBM50050766 C(CCn1nnnc1-c1ccc(cc1)-c1cccnc1)CN1CCOCC1
BDBM50050767 C(CCn1nnnc1-c1ccc(cc1)-c1ccccc1)CN1CCOCC1
BDBM165921 OCc1ccc(cc1)-c1ccc2cc(oc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:20.22,(9.17,.47,;8.4,1.8,;6.86,1.8,;6.09,.47,;4.55,.47,;3.78,1.8,;4.55,3.13,;6.09,3.13,;2.24,1.8,;1.47,3.13,;-.07,3.13,;-.84,1.8,;-2.34,1.48,;-2.5,-.05,;-1.1,-.68,;-.07,.47,;1.47,.47,;-3.84,-.82,;-3.84,-2.36,;-5.17,-.05,;-6.51,-.82,;-6.51,-2.36,;-7.84,-3.13,;-9.17,-2.36,;-9.17,-.82,;-7.84,-.05,;-7.07,-1.39,;-8.56,-1.78,)|
BDBM165922 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(cc2o1)-c1ccc(cc1)N1CCOCC1 |r,wU:3.2,(-4.99,-2.36,;-4.99,-.82,;-6.33,-.05,;-7.66,-.82,;-7.66,-2.36,;-8.99,-3.13,;-10.33,-2.36,;-10.33,-.82,;-8.99,-.05,;-8.22,-1.39,;-9.71,-1.79,;-3.66,-.05,;-3.5,1.48,;-1.99,1.8,;-1.22,3.13,;.32,3.13,;1.09,1.8,;.32,.47,;-1.22,.47,;-2.25,-.68,;2.63,1.8,;3.4,.47,;4.94,.47,;5.71,1.8,;4.94,3.13,;3.4,3.13,;7.25,1.8,;8.02,.47,;9.56,.47,;10.33,1.8,;9.56,3.13,;8.02,3.13,)|
BDBM165923 COc1cccc(c1)-c1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:20.22,(8.07,-.67,;7.3,-2,;5.76,-2,;4.94,-3.33,;3.4,-3.33,;2.63,-2,;3.4,-.67,;4.94,-.67,;2.63,.67,;3.4,2,;2.63,3.33,;1.09,3.33,;.32,2,;-1.19,1.68,;-1.35,.15,;.06,-.48,;1.09,.67,;-2.68,-.62,;-2.68,-2.16,;-4.02,.15,;-5.35,-.62,;-5.35,-2.16,;-6.68,-2.93,;-8.02,-2.16,;-8.02,-.62,;-6.68,.15,;-5.91,-1.18,;-7.45,-1.6,)|
BDBM165924 O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(cc3)N3CCOCC3)c2s1 |r,wU:3.2,(-2.68,-.16,;-2.68,1.38,;-4.02,2.15,;-5.35,1.38,;-5.35,-.16,;-6.68,-.93,;-8.02,-.16,;-8.02,1.38,;-6.68,2.15,;-5.91,.82,;-7.45,.4,;-1.35,2.15,;-1.19,3.68,;.32,4,;1.09,5.33,;2.63,5.33,;3.4,4,;2.63,2.67,;3.4,1.33,;2.63,,;3.4,-1.33,;4.94,-1.33,;5.71,,;4.94,1.33,;5.71,-2.67,;4.94,-4,;5.71,-5.33,;7.25,-5.33,;8.02,-4,;7.25,-2.67,;1.09,2.67,;.06,1.52,)|
BDBM165925 OCc1ccc(cc1)-c1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:20.22,(7.63,-4,;6.09,-4,;5.32,-2.67,;3.78,-2.67,;3.01,-1.33,;3.78,,;5.32,,;6.09,-1.33,;3.01,1.33,;3.78,2.67,;3.01,4,;1.47,4,;.7,2.67,;-.8,2.35,;-.96,.82,;.44,.19,;1.47,1.33,;-2.3,.05,;-2.3,-1.49,;-3.63,.82,;-4.97,.05,;-4.97,-1.49,;-6.3,-2.26,;-7.63,-1.49,;-7.63,.05,;-6.3,.82,;-5.53,-.52,;-7.07,-.93,)|
BDBM165926 NCc1ccccc1-c1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:20.22,(7.63,.67,;6.09,.67,;5.32,-.67,;6.09,-2,;5.32,-3.33,;3.78,-3.33,;3.01,-2,;3.78,-.67,;3.01,.67,;3.78,2,;3.01,3.33,;1.47,3.33,;.7,2,;-.8,1.68,;-.96,.15,;.44,-.48,;1.47,.67,;-2.3,-.62,;-2.3,-2.16,;-3.63,.15,;-4.97,-.62,;-4.97,-2.16,;-6.3,-2.93,;-7.63,-2.16,;-7.63,-.62,;-6.3,.15,;-5.53,-1.18,;-7.02,-1.58,)|
BDBM165927 OC(=O)c1cccc(c1)-c1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:21.23,(8.02,-3.33,;7.25,-2,;8.02,-.67,;5.71,-2,;4.94,-3.33,;3.4,-3.33,;2.63,-2,;3.4,-.67,;4.94,-.67,;2.63,.67,;3.4,2,;2.63,3.33,;1.09,3.33,;.32,2,;-1.19,1.68,;-1.35,.15,;.06,-.48,;1.09,.67,;-2.68,-.62,;-2.68,-2.16,;-4.02,.15,;-5.35,-.62,;-5.35,-2.16,;-6.68,-2.93,;-8.02,-2.16,;-8.02,-.62,;-6.68,.15,;-5.91,-1.18,;-7.4,-1.58,)|
BDBM165928 CNC(=O)NCc1ccccc1-c1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(9.17,-2,;8.4,-.67,;6.86,-.67,;6.09,-2,;6.09,.67,;4.55,.67,;3.78,-.67,;4.55,-2,;3.78,-3.33,;2.24,-3.33,;1.47,-2,;2.24,-.67,;1.47,.67,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.07,-1.18,;-8.56,-1.58,)|
BDBM165929 O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(cc3)N3CCOCC3=O)c2o1 |r,wU:3.2,(-2.68,-.16,;-2.68,1.38,;-4.02,2.15,;-5.35,1.38,;-5.35,-.16,;-6.68,-.93,;-8.02,-.16,;-8.02,1.38,;-6.68,2.15,;-5.91,.82,;-7.45,.4,;-1.35,2.15,;-1.19,3.68,;.32,4,;1.09,5.33,;2.63,5.33,;3.4,4,;2.63,2.67,;3.4,1.33,;2.63,,;3.4,-1.33,;4.94,-1.33,;5.71,,;4.94,1.33,;5.71,-2.67,;4.94,-4,;5.71,-5.33,;7.25,-5.33,;8.02,-4,;7.25,-2.67,;8.02,-1.33,;1.09,2.67,;.06,1.52,)|
BDBM165930 CCNC(=O)Nc1cccc(c1)-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(9.94,-4,;8.4,-4,;7.63,-2.67,;6.09,-2.67,;5.32,-4,;5.32,-1.33,;3.78,-1.33,;3.01,-2.67,;1.47,-2.67,;.7,-1.33,;1.47,,;3.01,,;.7,1.33,;1.47,2.67,;.7,4,;-.84,4,;-1.61,2.67,;-3.11,2.35,;-3.27,.82,;-1.87,.19,;-.84,1.33,;-4.61,.05,;-4.61,-1.49,;-5.94,.82,;-7.28,.05,;-7.28,-1.49,;-8.61,-2.26,;-9.94,-1.49,;-9.94,.05,;-8.61,.82,;-7.84,-.52,;-9.33,-.92,)|
BDBM165931 O=C(Nc1cccc(c1)-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2)C1CC1 |r,wU:21.23,(5.81,-4,;6.58,-2.67,;5.81,-1.33,;4.27,-1.33,;3.5,-2.67,;1.96,-2.67,;1.19,-1.33,;1.96,,;3.5,,;1.19,1.33,;1.96,2.67,;1.19,4,;-.35,4,;-1.12,2.67,;-2.63,2.35,;-2.79,.82,;-1.38,.19,;-.35,1.33,;-4.12,.05,;-4.12,-1.49,;-5.45,.82,;-6.79,.05,;-6.79,-1.49,;-8.12,-2.26,;-9.45,-1.49,;-9.45,.05,;-8.12,.82,;-7.46,-.45,;-8.89,-.89,;8.12,-2.67,;9.45,-3.44,;9.45,-1.9,)|
BDBM165932 OC(=O)c1cccc(c1)-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:21.23,(8.02,-3.33,;7.25,-2,;8.02,-.67,;5.71,-2,;4.94,-3.33,;3.4,-3.33,;2.63,-2,;3.4,-.67,;4.94,-.67,;2.63,.67,;3.4,2,;2.63,3.33,;1.09,3.33,;.32,2,;-1.19,1.68,;-1.35,.15,;.06,-.48,;1.09,.67,;-2.68,-.62,;-2.68,-2.16,;-4.02,.15,;-5.35,-.62,;-5.35,-2.16,;-6.68,-2.93,;-8.02,-2.16,;-8.02,-.62,;-6.68,.15,;-5.91,-1.18,;-7.45,-1.6,)|
BDBM165933 OCc1ccccc1-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:20.22,(7.63,.67,;6.09,.67,;5.32,-.67,;6.09,-2,;5.32,-3.33,;3.78,-3.33,;3.01,-2,;3.78,-.67,;3.01,.67,;3.78,2,;3.01,3.33,;1.47,3.33,;.7,2,;-.8,1.68,;-.96,.15,;.44,-.48,;1.47,.67,;-2.3,-.62,;-2.3,-2.16,;-3.63,.15,;-4.97,-.62,;-4.97,-2.16,;-6.3,-2.93,;-7.63,-2.16,;-7.63,-.62,;-6.3,.15,;-5.53,-1.18,;-7.07,-1.6,)|
BDBM165934 COc1ccc(OC)c(c1)-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:22.24,(1.47,-4,;3.01,-4,;3.78,-2.67,;5.32,-2.67,;6.09,-1.33,;5.32,,;6.09,1.33,;7.63,1.33,;3.78,,;3.01,-1.33,;3.01,1.33,;3.78,2.67,;3.01,4,;1.47,4,;.7,2.67,;-.8,2.35,;-.96,.82,;.44,.19,;1.47,1.33,;-2.3,.05,;-2.3,-1.49,;-3.63,.82,;-4.97,.05,;-4.97,-1.49,;-6.3,-2.26,;-7.63,-1.49,;-7.63,.05,;-6.3,.82,;-5.53,-.52,;-7.07,-.93,)|
BDBM165935 O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(c3)C(=O)NC3CC3)c2o1 |r,wU:3.2,(-4.12,-1.78,;-4.12,-.24,;-5.45,.53,;-6.79,-.24,;-6.79,-1.78,;-8.12,-2.55,;-9.45,-1.78,;-9.45,-.24,;-8.12,.53,;-7.46,-.73,;-8.89,-1.17,;-2.79,.53,;-2.63,2.07,;-1.12,2.39,;-.35,3.72,;1.19,3.72,;1.96,2.39,;1.19,1.05,;1.96,-.28,;1.19,-1.62,;1.96,-2.95,;3.5,-2.95,;4.27,-1.62,;3.5,-.28,;5.81,-1.62,;6.58,-.28,;6.58,-2.95,;8.12,-2.95,;9.45,-3.72,;9.45,-2.18,;-.35,1.05,;-1.38,-.09,)|
BDBM165936 CN1CCN(CC1)C(=O)c1cccc(c1)-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:27.30,(9.17,-5.33,;8.4,-4,;6.86,-4,;6.09,-2.67,;6.86,-1.33,;8.4,-1.33,;9.17,-2.67,;6.09,,;6.86,1.33,;4.55,,;3.78,-1.33,;2.24,-1.33,;1.47,,;2.24,1.33,;3.78,1.33,;1.47,2.67,;2.24,4,;1.47,5.33,;-.07,5.33,;-.84,4,;-2.34,3.68,;-2.5,2.15,;-1.1,1.52,;-.07,2.67,;-3.84,1.38,;-3.84,-.16,;-5.17,2.15,;-6.51,1.38,;-6.51,-.16,;-7.84,-.93,;-9.17,-.16,;-9.17,1.38,;-7.84,2.15,;-7.07,.82,;-8.63,.28,)|
BDBM165937 CNC(=O)NCc1ccccc1-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(9.17,3.33,;8.4,2,;6.86,2,;6.09,3.33,;6.09,.67,;4.55,.67,;3.78,-.67,;4.55,-2,;3.78,-3.33,;2.24,-3.33,;1.47,-2,;2.24,-.67,;1.47,.67,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.07,-1.18,;-8.56,-1.58,)|
BDBM165938 Oc1ccccc1-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:19.21,(6.86,.67,;6.09,-.67,;6.86,-2,;6.09,-3.33,;4.55,-3.33,;3.78,-2,;4.55,-.67,;3.78,.67,;4.55,2,;3.78,3.33,;2.24,3.33,;1.47,2,;-.03,1.68,;-.19,.15,;1.21,-.48,;2.24,.67,;-1.53,-.62,;-1.53,-2.16,;-2.86,.15,;-4.2,-.62,;-4.2,-2.16,;-5.53,-2.93,;-6.86,-2.16,;-6.86,-.62,;-5.53,.15,;-4.76,-1.18,;-6.25,-1.58,)|
BDBM50050761 O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1ccccc1
BDBM50050765 C(CCc1nnnn1-c1ccc(cc1)-c1ccccc1)CN1CCOCC1
BDBM184560 Fc1ncc(cc1-c1cccc(c1)N(=O)=O)C1CC2CCC1N2 |THB:4:16:19.20:22|
BDBM184563 NC(=O)c1cccc(c1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:11:16:19.20:22|
BDBM50082080 O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1ccncc1
BDBM50082082 O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1ccc2[nH]ccc2c1
BDBM50082083 [H][C@]12CN(c3ccc(cc3)-c3cccnc3)[C@]([H])(CN1C)C2 |r|
BDBM50082084 [H][C@]12CN(c3ccc(cc3)-c3ccccc3)[C@]([H])(CN1C)C2 |r|
BDBM50082085 O=C(CCCCN1CCCCC1)Nc1ccc(cc1)-c1ccccc1
BDBM50082086 CN1CCN(CCCCC(=O)Nc2ccc(cc2)-c2ccccc2)CC1
BDBM50082088 [H][C@]12CN(CCCCC(=O)Nc3ccc(cc3)-c3ccccc3)[C@]([H])(CN1C)C2 |r|
BDBM50082090 O=C(CCCCN1CC2(COC2)C1)Nc1ccc(cc1)-c1ccccc1
BDBM50082091 O=C(NCCCCN1CCCCC1)c1ccc(cc1)-c1cccnc1
BDBM50082092 O=C(NCCCCN1CCCCC1)c1ccc(cc1)-c1ccccc1
BDBM50082093 CN1CCN(CCCCNC(=O)c2ccc(cc2)-c2cccnc2)CC1
BDBM50082094 CN1CCN(CCCCNC(=O)c2ccc(cc2)-c2ccccc2)CC1
BDBM50082095 [H][C@]12CN(CCCCNC(=O)c3ccc(cc3)-c3cccnc3)[C@]([H])(CN1C)C2 |r|
BDBM50082096 [H][C@]12CN(CCCCNC(=O)c3ccc(cc3)-c3ccccc3)[C@]([H])(CN1C)C2 |r|
BDBM50082097 O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1ccccn1
BDBM50082098 O=C(CCCCN1CCOCC1)Nc1ccc(nn1)-c1ccccc1
BDBM50082099 O=C(CCCCN1CCOCC1)Nc1cc([nH]n1)-c1ccccc1
BDBM50082100 O=C(CCCCN1CCCCC1)Nc1cc([nH]n1)-c1ccccc1
BDBM50082101 CN1CCN(CCCCC(=O)Nc2cc([nH]n2)-c2ccccc2)CC1
BDBM50082102 C1CN(CCO1)c1ccc(nn1)-c1ccccc1
BDBM50082103 C1CCN(CC1)c1ccc(nn1)-c1ccccc1
BDBM50082104 C1CN(CCO1)c1ccc(nn1)-c1ccc2[nH]ccc2c1
BDBM50082105 C1CN(CCO1)c1ccc(cc1)-c1cccnc1
BDBM50082106 C1CN(CCO1)c1ccc(cc1)-c1ccccc1
BDBM50082107 C1CCN(CC1)c1ccc(cc1)-c1cccnc1
BDBM50082108 C1CCN(CC1)c1ccc(cc1)-c1ccccc1
BDBM50082109 CN1CCN(CC1)c1ccc(cc1)-c1cccnc1
BDBM50082110 CN1CCN(CC1)c1ccc(cc1)-c1ccccc1
BDBM50082081 Fc1ncccc1-c1ccc(NC(=O)CCCCN2CCOCC2)cc1
BDBM50082087 [H][C@]12CN(CCCCC(=O)Nc3ccc(cc3)-c3cccnc3)[C@]([H])(CN1C)C2 |r|
BDBM50082089 O=C(CCCCN1CC2(COC2)C1)Nc1ccc(cc1)-c1cccnc1
BDBM50113999 Oc1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50114000 CN1CCC[C@H]1COc1cncc(O)c1 |r|
BDBM50114003 [H][C@]1(CCCN1C)[C@H](C)Oc1cccnc1 |r|
BDBM50114007 Oc1cccc(OC[C@@H]2CCN2)c1 |r|
BDBM50114008 CN1CC[C@H]1COc1cccc(O)c1 |r|
BDBM50114011 COc1ccncc1OC[C@@H]1CCCN1C |r|
BDBM50114013 COc1ccncc1OC[C@@H]1CCCN1 |r|
BDBM50114014 [H][C@]1(CCCN1C)[C@@H](C)Oc1ccccc1 |r|
BDBM50114015 COc1ccc(O)cc1OC[C@@H]1CCCN1C |r|
BDBM50114016 CC(Oc1ccccc1)C1CCCN1C
BDBM50114019 [H][C@]1(CCCN1C)[C@H](C)Oc1cccc(O)c1 |r|
BDBM50114005 Oc1cccc(OC[C@@H]2CCCN2)c1 |r|
BDBM50114006 CN1CCC[C@H]1COc1cccc(O)c1 |r|
BDBM50139124 OCc1cccc(c1)C1=NCCCC1 |t:9|
BDBM50139125 [H][C@@]12CC[C@@]([H])(N1)[C@H](C2)c1cccc(O)c1 |r|
BDBM50116628 [H][C@]12CC[C@@]([H])(N1)[C@H](C2)c1cncc(c1)-c1ccnc(OC)c1 |r|
BDBM50116663 [H][C@]12CC[C@@]([H])(N1)[C@H](C2)c1cncc(c1)-c1ccc(Cl)nc1 |r|
BDBM50113482 [H][C@]1(CCCN1C)[C@@H](C)Oc1cccc(O)c1 |r|
BDBM221048 C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21
BDBM221049 Clc1ncc(cc1-c1cncnc1)C1CC2CCC1N2 |THB:4:13:16.17:19|
BDBM50127656 C1C2CN(CC1N2)c1cncc(c1)-c1ccccc1
BDBM50127660 Clc1ccc(c(Cl)c1)-c1cncc(c1)N1CC2CC(C1)N2
BDBM50142624 C1CCC(=NC1)c1ccccc1 |c:3|
BDBM221036 Fc1ccc(cn1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:9:14:17.18:20|
BDBM221037 Fc1ncc(cc1-c1ccc(Cl)nc1)C1CC2CCC1N2 |THB:4:14:17.18:20|
BDBM221035 Fc1ncc(cc1-c1cccnc1)C1CC2CCC1N2 |THB:4:13:16.17:19|
BDBM221038 Nc1ccc(cn1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:9:14:17.18:20|
BDBM221039 COc1ccc(cn1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:10:15:18.19:21|
BDBM221040 Fc1ncc(cc1-c1ccncc1)C1CC2CCC1N2 |THB:4:13:16.17:19|
BDBM221041 Fc1cc(ccn1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:9:14:17.18:20|
BDBM221042 Fc1ncc(cc1-c1ccnc(Cl)c1)C1CC2CCC1N2 |THB:4:14:17.18:20|
BDBM221043 Nc1cc(ccn1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:9:14:17.18:20|
BDBM50142625 [H][C@@]12CC[C@@]([H])(N1)[C@H](C2)c1cccc(CO)c1 |r|
BDBM221045 C1CC2NC1CC2c1cncc(c1)-c1cncnc1 |THB:7:6:0.1:3|
BDBM221046 Fc1ncc(cc1-c1cncnc1)C1CC2CCC1N2 |THB:4:13:16.17:19|
BDBM221044 COc1cc(ccn1)-c1cc(cnc1F)C1CC2CCC1N2 |THB:10:15:18.19:21|
BDBM50140287 Fc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50140288 Clc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50098445 CN(C)CCOc1cncc(c1)N1CCNCC1
BDBM50098469 CN(C)CCOc1cncc(c1)N1CCC(O)CC1
BDBM50098539 CN(C)CCOc1cncc(c1)N1CCCCC1
BDBM50098541 CN(C)CCOc1cncc(c1)N1CCCC1
BDBM50098542 CN(C)CCOc1cncc(c1)N1CCC1
BDBM50098558 CN(C)CCOc1cncc(c1)N1CCN(C)CC1
BDBM50089637 C1CC2N(C1)CCc1ccncc21
BDBM50089638 [H][C@]12CCCN1CCc1ccncc21 |r|
BDBM50089639 [H][C@@]12CCCN1CCc1ccncc21 |r|
BDBM50116199 [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
BDBM50116299 [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
BDBM50116300 [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
BDBM50116301 [Br-].CCCCC[n+]1cccc(c1)[C@@H]1CCCN1C |r|
BDBM50116302 [Br-].CCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C |r|
BDBM50116197 [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
BDBM50114004 [H][C@]1(CCCN1C)[C@@H](C)Oc1cccnc1 |r|
BDBM50096268 CN1CCCN(CC1)c1cccnc1
BDBM50096269 CN(C)CCOc1cncc(c1)-c1cncc(OCCN(C)C)c1
BDBM50096270 CN(C)CCOc1cncc(c1)N1CC2CNCC(C2)C1 |TLB:10:12:15.16.17:19|
BDBM50096271 CN(C)CCOc1cc(F)cc(c1)N1CC2CNCC(C2)C1 |TLB:11:13:16.17.18:20|
BDBM50096272 CN(C)CCOc1cc(cc(F)c1F)N1CC2CNCC(C2)C1 |TLB:8:14:17.18.19:21|
BDBM50096273 CN(C)CCOc1cncc(c1)N1CCCNCC1
BDBM50116625 [H][C@]12CC[C@@]([H])(N1)[C@H](C2)c1cncc(c1)-c1ccncc1 |r|
BDBM50116626 [H][C@]12CC[C@@]([H])(N1)[C@H](C2)c1cncc(c1)-c1ccnc(F)c1 |r|
BDBM50116627 [H][C@]12CC[C@@]([H])(N1)[C@H](C2)c1cncc(c1)-c1ccnc(Cl)c1 |r|
BDBM50116660 [H][C@]12CC[C@@]([H])(N1)[C@H](C2)c1cncc(c1)-c1cccnc1 |r|
BDBM50116662 [H][C@]12CC[C@@]([H])(N1)[C@]([H])(C2)c1cncc(c1)-c1ccc(F)nc1 |THB:10:7:2.3:6|
BDBM50116664 [H][C@]12CC[C@@]([H])(N1)[C@H](C2)c1cncc(c1)-c1ccc(OC)nc1 |r|
BDBM50140289 Brc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50140291 Ic1cccc(c1)C1=NCCCC1 |t:8|
BDBM50140292 Brc1cc(Br)cc(c1)C1=NCCCC1 |t:9|
BDBM50140303 Fc1cc(Br)cc(c1)C1=NCCCC1 |t:9|
BDBM50106921 Fc1ccccc1C(=O)NC1CN2CCC1CC2 |(-2.93,-3.59,;-2.92,-2.36,;-4.24,-1.57,;-4.22,-.03,;-2.88,.72,;-1.56,-.06,;-1.57,-1.6,;-.25,-2.38,;-.26,-3.62,;1.1,-1.63,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,)|
BDBM50106923 [Cl-].Fc1ccccc1C(=O)N[C@H]1C[N+]2(CCl)CCC1CC2 |r,wD:11.10,(9.24,-1.7,;2.81,-5.13,;1.58,-5.13,;.8,-6.45,;-.74,-6.44,;-1.5,-5.11,;-.72,-3.78,;.82,-3.79,;1.6,-2.46,;2.83,-2.46,;.83,-1.12,;1.61,.22,;3.27,.22,;4.09,1.64,;5.54,1.18,;6.45,2.02,;3.27,3.05,;1.61,3.05,;.82,1.64,;1.81,2.48,;3.07,2.48,)|
BDBM50106924 [Cl-].Fc1ccccc1C(=O)N[C@@H]1C[N+]2(CCl)CCC1CC2 |r,wU:11.10,(9.24,-1.7,;2.81,-5.13,;1.58,-5.13,;.8,-6.45,;-.74,-6.44,;-1.5,-5.11,;-.72,-3.78,;.82,-3.79,;1.6,-2.46,;2.83,-2.46,;.83,-1.12,;1.61,.22,;3.27,.22,;4.09,1.64,;5.54,1.18,;6.45,2.02,;3.27,3.05,;1.61,3.05,;.82,1.64,;1.81,2.48,;3.07,2.48,)|
BDBM50106925 [I-].COc1ccc(CC2C[N+]3(C)CCC2CC3)cc1 |(8.14,-1.71,;5.13,-6.47,;3.9,-6.46,;3.13,-5.13,;1.59,-5.12,;.82,-3.79,;1.6,-2.46,;.83,-1.12,;1.61,.22,;3.27,.22,;4.09,1.64,;5.27,1.27,;3.27,3.05,;1.61,3.05,;.82,1.64,;1.81,2.48,;3.07,2.48,;3.14,-2.46,;3.9,-3.8,)|
BDBM50142623 Cc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50142626 OCc1cc(F)cc(c1)C1=NCCCC1 |t:10|
BDBM50142627 Oc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50127648 Clc1cncc(c1)N1CC2CC(C1)N2
BDBM50127655 Brc1cncc(c1)N1CC2CC(C1)N2
BDBM50127657 Clc1ccc(cc1)-c1cncc(c1)N1CC2CC(C1)N2
BDBM50127658 Fc1ccc(cc1)-c1cncc(c1)N1CC2CC(C1)N2
BDBM50127659 Brc1ccc(cc1)-c1cncc(c1)N1CC2CC(C1)N2
BDBM50127661 Clc1ccc(cc1Cl)-c1cncc(c1)N1CC2CC(C1)N2
BDBM50127662 Clc1ccc(Cl)c(c1)-c1cncc(c1)N1CC2CC(C1)N2
BDBM50127663 [O-][N+](=O)c1ccc(cc1)-c1cncc(c1)N1CC2CC(C1)N2
BDBM50127664 Cc1ccc(cc1)-c1cncc(c1)N1CC2CC(C1)N2
BDBM50127665 COc1ccc(cc1)-c1cncc(c1)N1CC2CC(C1)N2
BDBM247989 COc1cc(Cl)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247990 Oc1cc(Cl)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247991 Fc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1Cl
BDBM247992 Cc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1Cl
BDBM247993 Fc1cc(Cl)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247994 Cc1cc(Cl)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247995 Clc1cc(Cl)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247996 COc1cc(Cl)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247997 COc1cc(cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12)C#N
BDBM247998 COc1cc(F)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247999 O=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccccc12
BDBM248002 Fc1ccc2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM248003 Fc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1
BDBM248004 Fc1cccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM248005 Oc1ccc2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM248006 Oc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1
BDBM248007 COc1cccc2c(c[nH]c12)C(=O)OCC12CCN(CC1)CC2
BDBM248009 COc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1
BDBM248010 Cc1cccc2c(c[nH]c12)C(=O)OCC12CCN(CC1)CC2
BDBM248011 Cc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1
BDBM248012 Brc1ccc2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM248013 Brc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1
BDBM248014 Clc1cccc2c(c[nH]c12)C(=O)OCC12CCN(CC1)CC2
BDBM248015 Clc1ccc2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM248017 O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc(ccc12)C#N
BDBM248018 FC(F)(F)Oc1ccc2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM248019 O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc3OCCOc3cc12
BDBM248020 FC(F)Oc1ccc2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM248021 COc1cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2cc1F
BDBM248022 COc1cc(F)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM248023 COc1cccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM248024 COc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1Cl
BDBM248025 Cc1ccc2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM248026 Fc1cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2cc1F
BDBM248027 Fc1cc2c(c[nH]c2cc1Cl)C(=O)OCC12CCN(CC1)CC2
BDBM248028 Cc1cc2c(c[nH]c2cc1O)C(=O)OCC12CCN(CC1)CC2
BDBM248029 COc1cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2cc1C
BDBM248030 COc1cc2c(c[nH]c2cc1F)C(=O)OCC12CCN(CC1)CC2
BDBM248031 Cc1cc2c(c[nH]c2cc1F)C(=O)OCC12CCN(CC1)CC2
BDBM248032 Oc1cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2cc1F
BDBM248033 Cc1cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2cc1Cl
BDBM248034 COc1cc2c(c[nH]c2cc1Cl)C(=O)OCC12CCN(CC1)CC2
BDBM248035 Cc1cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2cc1F
BDBM248036 Cc1cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2cc1C
BDBM248037 COc1cc2c(c[nH]c2cc1C#N)C(=O)OCC12CCN(CC1)CC2
BDBM248038 Cc1cc2c(c[nH]c2cc1Cl)C(=O)OCC12CCN(CC1)CC2
BDBM248039 COc1cc2c(c[nH]c2cc1C)C(=O)OCC12CCN(CC1)CC2
BDBM248040 Cc1cc2c(c[nH]c2cc1C#N)C(=O)OCC12CCN(CC1)CC2
BDBM248041 COc1cc(C)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM248042 COc1cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2cc1OC
BDBM248043 FC(F)(F)c1ccc2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247958 Cc1cccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247959 Brc1cccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247960 COc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1C
BDBM247961 COc1cc(C)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247962 COc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1OC
BDBM247963 Fc1cc(Br)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247964 Clc1cc(Br)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247965 Cc1c(F)ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247966 Cc1cc(F)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247967 COc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1Br
BDBM247968 COc1cc(Br)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247969 Cc1cc(Br)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247970 Cc1cc(Cl)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247971 Oc1cc(Br)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247972 Cc1cc(C)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247973 Cc1cc(cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12)C#N
BDBM247974 O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(C3CC3)c12
BDBM247975 Fc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1Br
BDBM247976 Cc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1Br
BDBM247977 Cc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1C
BDBM247978 COc1c(C)ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247979 FC(F)(F)c1cccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247980 Cc1cc(O)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247981 COc1c(OCC(F)(F)F)ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247982 Cc1cc(OC(=O)C(C)(C)C)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247983 COCCOc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1C
BDBM247984 COCCCOc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1C
BDBM247985 CC(=O)Nc1cc(C)c2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM247986 Cc1c(OCC(F)(F)F)ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247987 Cc1c(OCCO)ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM247988 Clc1cccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
BDBM248000 Clc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1
BDBM248001 COc1ccc2c(c[nH]c2c1)C(=O)OCC12CCN(CC1)CC2
BDBM50211210 C1N=C(Nc2ccc3ccccc3n2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,THB:14:15:18.19:22.21,(48.06,-43.88,;48.9,-42.58,;47.93,-41.39,;48.32,-39.9,;49.81,-39.5,;50.19,-38.02,;51.67,-37.61,;52.77,-38.7,;54.25,-38.3,;55.34,-39.38,;54.95,-40.88,;53.46,-41.27,;52.37,-40.19,;50.89,-40.59,;46.49,-41.94,;46.57,-43.48,;46.88,-45,;45.38,-44.31,;43.72,-45.03,;43.51,-43.53,;45.11,-42.83,;45.18,-41.05,;45.66,-42.26,)|
BDBM50211211 C1N=C(Nc2nccs2)OC11CN2CCC1CC2 |t:1,THB:9:10:13.14:17.16,(7.52,-18.74,;8.35,-17.45,;7.38,-16.26,;7.78,-14.77,;9.26,-14.37,;10.47,-15.33,;11.76,-14.49,;11.35,-13,;9.82,-12.93,;5.94,-16.81,;6.03,-18.35,;6.33,-19.87,;4.84,-19.18,;3.18,-19.9,;2.96,-18.39,;4.56,-17.7,;4.64,-15.92,;5.11,-17.12,)|
BDBM50211212 C1N=C(Nc2ccccn2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(29.01,-30.28,;29.84,-28.99,;28.87,-27.79,;29.27,-26.3,;30.75,-25.9,;31.14,-24.42,;32.62,-24.01,;33.72,-25.1,;33.32,-26.59,;31.84,-26.99,;27.44,-28.35,;27.52,-29.88,;27.82,-31.4,;26.33,-30.72,;24.67,-31.43,;24.45,-29.93,;26.05,-29.23,;26.13,-27.45,;26.61,-28.66,)|
BDBM50211213 Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(70.55,-22.03,;69.46,-23.12,;69.87,-24.61,;68.78,-25.69,;67.3,-25.29,;66.02,-26.14,;64.82,-25.17,;63.33,-25.58,;62.93,-27.06,;63.91,-28.26,;63.07,-29.55,;61.58,-29.16,;61.88,-30.68,;60.39,-29.99,;58.73,-30.71,;58.51,-29.2,;60.11,-28.51,;60.19,-26.72,;60.67,-27.93,;61.5,-27.62,;65.37,-23.73,;66.91,-23.81,;67.99,-22.73,)|
BDBM50211214 [H][C@@]12CN(CC11CN=C(Nc3nc4ccccc4s3)O1)CCC2 |r,t:8,TLB:6:5:2:21.20.22,THB:19:5:2:21.20.22|
BDBM50211217 C1N\C(OC11CN2CCC1CC2)=N/c1cccnc1 |THB:3:4:7.8:11.10,(29.34,-41.81,;30.17,-40.52,;29.2,-39.32,;27.77,-39.88,;27.85,-41.42,;28.15,-42.93,;26.66,-42.25,;25,-42.96,;24.78,-41.46,;26.38,-40.76,;26.46,-38.98,;26.94,-40.19,;29.6,-37.83,;31.08,-37.43,;31.47,-35.95,;32.95,-35.55,;34.05,-36.63,;33.65,-38.12,;32.17,-38.52,)|
BDBM50211220 C1N=C(Nc2nc3ccccc3s2)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,THB:13:14:17.18:21.20,(28.88,-37.4,;29.71,-36.11,;28.74,-34.91,;29.14,-33.42,;30.62,-33.02,;31.83,-33.98,;33.11,-33.14,;34.59,-33.54,;35.68,-32.45,;35.27,-30.97,;33.79,-30.57,;32.72,-31.66,;31.18,-31.58,;27.31,-35.47,;27.39,-37,;27.69,-38.52,;26.2,-37.84,;24.54,-38.55,;24.32,-37.05,;25.92,-36.35,;26,-34.57,;26.47,-35.78,)|
BDBM50211221 C1N=C(Nc2ccc3scnc3c2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(27.32,-19.86,;28.16,-18.56,;27.19,-17.37,;27.58,-15.88,;29.07,-15.48,;29.45,-14,;30.93,-13.6,;32.03,-14.68,;33.57,-14.59,;34.13,-16.03,;32.94,-17,;31.64,-16.17,;30.15,-16.57,;25.75,-17.93,;25.84,-19.46,;26.14,-20.98,;24.65,-20.29,;22.99,-21.01,;22.77,-19.51,;24.37,-18.81,;24.45,-17.03,;24.92,-18.24,)|
BDBM50211222 COc1ccc2nc(NC3=NCCC4(CN5CCC4CC5)O3)sc2c1 |t:9,THB:21:13:16.17:20.19,(16.33,-21.9,;14.79,-21.9,;14.02,-23.24,;14.79,-24.58,;14.02,-25.91,;12.48,-25.9,;11.46,-27.05,;10.05,-26.42,;8.71,-27.18,;8.71,-28.73,;10.04,-29.5,;10.04,-31.04,;8.71,-31.8,;7.37,-31.03,;7.68,-32.55,;6.19,-31.86,;4.54,-32.58,;4.32,-31.08,;5.92,-30.38,;5.99,-28.61,;6.47,-29.81,;7.37,-29.49,;10.21,-24.89,;11.72,-24.57,;12.49,-23.24,)|
BDBM50206265 C1N=C(Nc2nccc3ccccc23)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,THB:14:15:18.19:22.21,(64.82,-20.78,;65.66,-19.49,;64.69,-18.29,;65.08,-16.8,;66.57,-16.4,;67.65,-17.49,;69.14,-17.09,;69.54,-15.6,;68.43,-14.52,;68.83,-13.04,;67.74,-11.96,;66.25,-12.37,;65.87,-13.84,;66.95,-14.92,;63.25,-18.85,;63.33,-20.39,;63.63,-21.91,;62.14,-21.22,;60.48,-21.94,;60.26,-20.43,;61.86,-19.73,;61.94,-17.95,;62.42,-19.16,)|
BDBM50206243 C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
BDBM50211096 C1N=C(Nc2nc3ccccc3s2)O[C@@]11CN2CCC1CC2 |r,wD:14.15,t:1,THB:13:14:17.18:21.20,(28.88,-37.4,;29.71,-36.11,;28.74,-34.91,;29.14,-33.42,;30.62,-33.02,;31.83,-33.98,;33.11,-33.14,;34.59,-33.54,;35.68,-32.45,;35.27,-30.97,;33.79,-30.57,;32.72,-31.66,;31.18,-31.58,;27.31,-35.47,;27.39,-37,;27.69,-38.52,;26.2,-37.84,;24.54,-38.55,;24.32,-37.05,;25.92,-36.35,;26,-34.57,;26.47,-35.78,)|
BDBM50211097 C1N=C(Nc2ccccc2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(7.22,-8.53,;8.06,-7.24,;7.09,-6.04,;7.48,-4.55,;8.97,-4.15,;10.05,-5.24,;11.54,-4.84,;11.93,-3.35,;10.83,-2.26,;9.35,-2.67,;5.65,-6.6,;5.73,-8.13,;6.04,-9.65,;4.54,-8.97,;2.88,-9.68,;2.67,-8.18,;4.27,-7.48,;4.34,-5.7,;4.82,-6.91,)|
BDBM50211098 C1N=C(Nc2ccncc2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(43.47,-8.64,;44.31,-7.34,;43.34,-6.15,;43.73,-4.66,;45.22,-4.26,;46.3,-5.35,;47.79,-4.95,;48.18,-3.46,;47.08,-2.37,;45.6,-2.78,;41.9,-6.71,;41.98,-8.24,;42.29,-9.76,;40.79,-9.07,;39.13,-9.79,;38.92,-8.29,;40.52,-7.59,;40.59,-5.81,;41.07,-7.02,)|
BDBM50211190 COc1cc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2cc1OC |t:8,THB:19:11:14.15:18.17,(71.43,-3.57,;70.34,-4.65,;68.86,-4.26,;67.77,-5.34,;66.29,-4.94,;65.01,-5.79,;63.81,-4.82,;62.32,-5.23,;61.92,-6.71,;62.9,-7.91,;62.06,-9.2,;60.57,-8.81,;60.87,-10.33,;59.38,-9.64,;57.72,-10.35,;57.5,-8.85,;59.11,-8.16,;59.18,-6.37,;59.66,-7.58,;60.49,-7.27,;64.36,-3.38,;65.9,-3.46,;66.98,-2.38,;68.46,-2.77,;69.54,-1.68,;71.03,-2.07,)|
BDBM50211191 COc1ccc2nc(\N=C3\OC4(CN3C)CN3CCC4CC3)sc2c1 |THB:10:11:17.18:21.20,(18.25,-13.3,;16.76,-12.91,;15.67,-14,;16.07,-15.49,;14.99,-16.58,;13.51,-16.18,;12.23,-17.02,;11.02,-16.06,;9.53,-16.46,;9.14,-17.95,;7.7,-18.5,;7.79,-20.04,;9.28,-20.44,;10.11,-19.14,;11.65,-19.06,;8.09,-21.56,;6.6,-20.87,;4.93,-21.59,;4.72,-20.09,;6.32,-19.39,;6.4,-17.61,;6.87,-18.82,;11.58,-14.62,;13.11,-14.69,;14.19,-13.61,)|
BDBM50211192 COc1ccc2nc(NC3=NC[C@]4(CN5CCC4CC5)O3)sc2c1 |r,wD:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
BDBM50211194 COc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:9,THB:20:12:15.16:19.18,(53.71,-31.69,;52.22,-31.29,;51.13,-32.39,;51.54,-33.87,;50.45,-34.96,;48.97,-34.56,;47.69,-35.41,;46.48,-34.44,;45,-34.84,;44.6,-36.33,;45.57,-37.53,;44.74,-38.82,;43.25,-38.42,;43.55,-39.94,;42.06,-39.26,;40.4,-39.97,;40.18,-38.47,;41.78,-37.77,;41.86,-35.99,;42.33,-37.2,;43.16,-36.89,;47.04,-33,;48.58,-33.08,;49.65,-32,)|
BDBM50211195 COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
BDBM50211196 C1N=C(Nc2nc3ccccc3s2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(24.52,-9.98,;25.36,-8.69,;24.39,-7.5,;24.78,-6.01,;26.27,-5.61,;27.47,-6.57,;28.75,-5.73,;30.23,-6.12,;31.32,-5.04,;30.92,-3.55,;29.44,-3.16,;28.36,-4.24,;26.82,-4.16,;22.95,-8.05,;23.03,-9.59,;23.33,-11.11,;21.84,-10.42,;20.18,-11.14,;19.97,-9.63,;21.57,-8.94,;21.64,-7.16,;22.12,-8.36,)|
BDBM50211197 [H][C@@]12CCN(C1)C[C@@]21CN=C(Nc2nc3ccccc3s2)O1 |r,t:11,TLB:21:7:5:3.2|
BDBM50211198 COc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12 |t:10,THB:21:13:16.17:20.19,(49.13,-16.73,;50.22,-15.65,;49.82,-14.17,;50.91,-13.09,;50.51,-11.6,;49.03,-11.21,;47.95,-12.29,;46.41,-12.21,;45.86,-13.65,;44.37,-14.06,;43.97,-15.54,;44.95,-16.74,;44.11,-18.03,;42.62,-17.64,;42.92,-19.16,;41.43,-18.47,;39.77,-19.19,;39.55,-17.68,;41.15,-16.99,;41.23,-15.21,;41.71,-16.41,;42.54,-16.1,;47.06,-14.62,;48.34,-13.77,)|
BDBM50211199 Oc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(85.99,-.78,;84.9,-1.87,;85.31,-3.36,;84.22,-4.44,;82.74,-4.04,;81.46,-4.89,;80.25,-3.92,;78.77,-4.33,;78.37,-5.81,;79.34,-7.01,;78.51,-8.3,;77.02,-7.91,;77.32,-9.43,;75.83,-8.74,;74.17,-9.46,;73.95,-7.95,;75.55,-7.26,;75.63,-5.47,;76.1,-6.68,;76.94,-6.37,;80.81,-2.48,;82.35,-2.56,;83.42,-1.48,)|
BDBM50211200 C1N=C(Nc2nc(cs2)-c2ccccc2)OC11CN2CCC1CC2 |t:1,THB:15:16:19.20:23.22,(8.78,-39.79,;9.61,-38.49,;8.64,-37.3,;9.04,-35.81,;10.52,-35.41,;11.73,-36.37,;13.02,-35.53,;12.61,-34.04,;11.08,-33.97,;14.45,-36.08,;14.69,-37.6,;16.13,-38.15,;17.33,-37.18,;17.07,-35.65,;15.64,-35.11,;7.2,-37.85,;7.29,-39.39,;7.59,-40.91,;6.1,-40.22,;4.44,-40.94,;4.22,-39.44,;5.82,-38.74,;5.9,-36.96,;6.37,-38.17,)|
BDBM50211202 COc1ccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc2c1 |t:9,THB:20:12:15.16:19.18,(53.42,-23.9,;53.02,-22.42,;51.54,-22.03,;51.13,-20.54,;49.65,-20.15,;48.58,-21.23,;47.04,-21.15,;46.48,-22.59,;45,-22.99,;44.6,-24.48,;45.57,-25.68,;44.74,-26.97,;43.25,-26.58,;43.55,-28.09,;42.06,-27.41,;40.4,-28.12,;40.18,-26.62,;41.78,-25.92,;41.86,-24.14,;42.33,-25.35,;43.16,-25.04,;47.69,-23.56,;48.97,-22.71,;50.45,-23.11,)|
BDBM50211203 CCOc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:10,THB:21:13:16.17:20.19,(72.49,-11.87,;71.4,-12.97,;69.91,-12.57,;68.83,-13.67,;69.23,-15.15,;68.14,-16.24,;66.66,-15.84,;65.38,-16.68,;64.18,-15.72,;62.69,-16.12,;62.29,-17.61,;63.27,-18.8,;62.43,-20.1,;60.94,-19.7,;61.24,-21.22,;59.75,-20.53,;58.09,-21.25,;57.88,-19.75,;59.48,-19.05,;59.55,-17.27,;60.03,-18.48,;60.86,-18.17,;64.73,-14.28,;66.27,-14.36,;67.35,-13.27,)|
BDBM50211204 Cc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(71.05,-33.3,;69.97,-34.4,;70.37,-35.88,;69.29,-36.97,;67.81,-36.57,;66.52,-37.42,;65.32,-36.45,;63.83,-36.85,;63.44,-38.34,;64.41,-39.54,;63.57,-40.83,;62.08,-40.43,;62.39,-41.95,;60.89,-41.27,;59.23,-41.98,;59.02,-40.48,;60.62,-39.78,;60.69,-38,;61.17,-39.21,;62,-38.9,;65.87,-35.01,;67.41,-35.09,;68.49,-34.01,)|
BDBM50211205 COc1ccc2nc(NC3=NC4(CO3)CN3CCC4CC3)sc2c1 |t:9,THB:10:11:16.17:20.19,(18.31,-2.53,;16.82,-2.14,;15.74,-3.23,;16.14,-4.72,;15.05,-5.8,;13.58,-5.41,;12.29,-6.25,;11.09,-5.29,;9.6,-5.69,;9.21,-7.18,;7.77,-7.73,;7.85,-9.27,;9.34,-9.66,;10.18,-8.37,;8.16,-10.79,;6.66,-10.1,;5,-10.82,;4.79,-9.31,;6.39,-8.62,;6.46,-6.84,;6.94,-8.04,;11.64,-3.84,;13.18,-3.92,;14.26,-2.84,)|
BDBM50211206 C1CN2CC1C1(CN=C(Nc3nc4ccccc4s3)O1)C2 |t:8,TLB:6:5:1.0:3,THB:19:5:1.0:3|
BDBM50211207 C1C2CCCN1CC21CN=C(Nc2nc3ccccc3s2)O1 |t:11,TLB:21:7:0:4.2.3|
BDBM50211208 C1N=C(Nc2cc(ccn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,THB:16:17:20.21:24.23,(46.52,-20.21,;47.35,-18.92,;46.38,-17.72,;46.78,-16.24,;48.26,-15.84,;48.64,-14.36,;50.12,-13.96,;51.22,-15.04,;50.82,-16.53,;49.34,-16.93,;50.5,-12.47,;52,-12.06,;52.39,-10.57,;51.29,-9.48,;49.79,-9.9,;49.41,-11.39,;44.95,-18.28,;45.04,-19.81,;45.34,-21.33,;43.85,-20.64,;42.19,-21.36,;41.98,-19.86,;43.57,-19.16,;43.65,-17.39,;44.12,-18.59,)|
BDBM50211209 C1N=C(Nc2ccc(cn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,THB:16:17:20.21:24.23,(11.88,-26.96,;12.71,-25.67,;11.74,-24.47,;12.13,-22.98,;13.62,-22.58,;14,-21.1,;15.48,-20.69,;16.59,-21.78,;16.19,-23.27,;14.7,-23.67,;18.07,-21.38,;19.16,-22.47,;20.65,-22.07,;21.05,-20.57,;19.94,-19.48,;18.46,-19.9,;10.3,-25.03,;10.39,-26.57,;10.69,-28.08,;9.19,-27.4,;7.53,-28.11,;7.32,-26.61,;8.92,-25.92,;8.99,-24.14,;9.47,-25.34,)|
BDBM50211201 C1N=C(Nc2ncc(s2)-c2ccccc2)OC11CN2CCC1CC2 |t:1,THB:15:16:19.20:23.22,(8.59,-29.71,;9.43,-28.42,;8.46,-27.22,;8.85,-25.73,;10.34,-25.33,;11.54,-26.3,;12.83,-25.45,;12.43,-23.97,;10.89,-23.89,;13.39,-22.77,;14.91,-23.01,;15.88,-21.81,;15.32,-20.38,;13.79,-20.14,;12.84,-21.34,;7.02,-27.78,;7.1,-29.31,;7.41,-30.83,;5.91,-30.15,;4.25,-30.86,;4.04,-29.36,;5.64,-28.66,;5.71,-26.88,;6.19,-28.09,)|
BDBM50211215 C1N=C(Nc2ccccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,THB:10:11:14.15:18.17,(46.07,-8.61,;46.9,-7.32,;45.93,-6.12,;46.33,-4.64,;47.81,-4.23,;48.2,-2.75,;49.68,-2.35,;50.78,-3.44,;50.38,-4.92,;48.9,-5.33,;44.5,-6.68,;44.58,-8.22,;44.88,-9.74,;43.39,-9.05,;41.73,-9.76,;41.51,-8.26,;43.11,-7.57,;43.19,-5.78,;43.67,-6.99,)|