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191 SMILES Strings for Muscarinic acetylcholine receptor M3

Compound NameSMILES String
BDBM22863 NCCc1cnc([nH]1)-c1cccc(Br)c1
BDBM22864 NCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1
BDBM39341 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM39342 CC(C[N+](C)(C)C)OC(N)=O
BDBM82423 CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM81900 CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM86170 CN(C)CCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1
BDBM86175 CNCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1
BDBM50004656 C[N+](C)(C)CCOC(N)=O
BDBM50004665 O=C1CCCN1CC#CCN1CCCC1
BDBM50004736 CNC(=O)N(C)CC#CCN1CCCC1
BDBM50004737 CC1CCN(CC#CCN2CCCC2)C1=O
BDBM50005843 C[C@@H]1CCC2(CN3CCC2CC3)O1 |wD:1.0,(8.15,-1.22,;7.52,-2.61,;8.29,-3.96,;7.26,-5.1,;5.85,-4.47,;5.85,-6.01,;4.5,-6.78,;3.19,-6.01,;3.19,-4.47,;4.5,-3.7,;3.99,-4.89,;5.11,-5.53,;6.01,-2.93,)|
BDBM50005844 C[C@@H]1CC2(CO1)CN1CCC2CC1 |wU:1.0,(16.56,-.55,;15.01,-.56,;13.51,-.88,;13.35,-2.41,;14.76,-3.03,;15.79,-1.89,;13.35,-3.95,;12.01,-4.72,;10.68,-3.95,;10.68,-2.41,;12.01,-1.64,;11.49,-2.82,;12.61,-3.47,)|
BDBM50005845 C[C@H]1CC2(CO1)CN1CCC2CC1 |wD:1.0,(15.64,.86,;15.01,-.56,;13.51,-.88,;13.35,-2.41,;14.76,-3.03,;15.79,-1.89,;13.35,-3.95,;12.01,-4.72,;10.68,-3.95,;10.68,-2.41,;12.01,-1.64,;11.49,-2.82,;12.61,-3.47,)|
BDBM50005846 CC1(C)OCC2(CN3CCC2CC3)O1 |(16.5,-.14,;15.01,-.56,;14.22,.79,;15.79,-1.89,;14.76,-3.03,;13.35,-2.41,;13.35,-3.95,;12.01,-4.72,;10.68,-3.95,;10.68,-2.41,;12.01,-1.64,;11.49,-2.82,;12.61,-3.47,;13.51,-.88,)|
BDBM50005847 C[C@H]1CCC2(CN3CCC2CC3)O1 |wU:1.0,(16.07,-5.59,;14.53,-5.59,;15.3,-6.94,;14.28,-8.1,;12.87,-7.45,;12.87,-8.99,;11.52,-9.76,;10.2,-8.99,;10.2,-7.45,;11.52,-6.68,;11,-7.87,;12.13,-8.51,;13.03,-5.91,)|
BDBM50005848 C[C@@H]1OCC2(CN3CCC2CC3)O1 |wD:1.0,(15.15,-4.25,;14.53,-5.65,;15.3,-6.97,;14.28,-8.13,;12.87,-7.51,;12.87,-9.05,;11.53,-9.82,;10.2,-9.05,;10.2,-7.51,;11.53,-6.74,;11,-7.9,;12.13,-8.54,;13.03,-5.97,)|
BDBM50005849 C1OCC2(CN3CCC2CC3)O1 |(15.01,-.56,;15.79,-1.89,;14.76,-3.03,;13.35,-2.41,;13.35,-3.95,;12.01,-4.72,;10.68,-3.95,;10.68,-2.41,;12.01,-1.64,;11.49,-2.82,;12.61,-3.47,;13.51,-.88,)|
BDBM50005850 C[C@H]1OCC2(CN3CCC2CC3)O1 |wU:1.0,(13.51,6.12,;11.97,6.12,;12.74,4.77,;11.71,3.63,;10.3,4.26,;10.3,2.72,;8.96,1.95,;7.64,2.72,;7.64,4.26,;8.96,5.03,;8.44,3.84,;9.56,3.2,;10.46,5.8,)|
BDBM50005363 Cc1noc(n1)C1CN2CCC1C2 |TLB:4:6:12:10.9|
BDBM50005364 Cc1noc(n1)C1(C)CN2CCC1C2 |TLB:4:6:13:11.10,THB:7:6:13:11.10|
BDBM50004725 CNC(=O)N(C)C(C)C#CCN1CCCC1
BDBM50004726 CC(C#CCN1CCCC1)N1CCCC1=O
BDBM50004727 CC(C#CCN1CCCC1)N1CCNC1=O
BDBM50004728 CC(C#CCN1CCCC1)N(C)C(N)=O
BDBM50004729 CC(=O)N1CCN(CC#CCN2CCCC2)C1=O
BDBM50004730 O=CN1CCN(CC#CCN2CCCC2)C1=O
BDBM50004731 Oc1c[nH]c(=O)n1CC#CCN1CCCC1
BDBM50004732 CN(CC#CCN1CCCC1)C(N)=O
BDBM50004733 CN1CCN(CC#CCN2CCCC2)C1=O
BDBM50004734 CC(C#CCN1CCCC1)N(C)C(C)=O
BDBM50004735 O=C1NCCN1CC#CCN1CCCC1
BDBM50006243 C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
BDBM50006584 C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
BDBM50010096 OC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |(5.41,-4.43,;4.65,-5.78,;6.2,-5.78,;6.97,-7.12,;6.97,-4.45,;8.52,-4.1,;8.52,-2.56,;9.86,-1.78,;11.19,-2.56,;11.19,-4.1,;9.86,-4.88,;9.09,-3.78,;9.09,-2.9,;3.1,-5.81,;2.36,-7.19,;.82,-7.2,;.01,-5.88,;.78,-4.52,;2.32,-4.49,;4.65,-7.23,;3.39,-7.96,;3.38,-9.41,;4.64,-10.15,;5.91,-9.42,;5.91,-7.97,)|
BDBM50036164 OC1(CN2CCC1CC2)c1nc2ccccc2o1 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.87,-13.64,;6.42,-13.64,;7.44,-12.52,;8.93,-12.82,;9.41,-14.3,;8.38,-15.44,;6.88,-15.11,;5.64,-16.03,)|
BDBM50036165 C1CN2CCC1C(=C2)c1ccsc1 |c:7,(21.51,-6.35,;20.56,-6.82,;21.19,-8.08,;19.86,-7.43,;19.86,-5.89,;21.19,-5.11,;22.52,-5.89,;22.52,-7.43,;24.01,-5.48,;24.48,-4.02,;26.02,-4.02,;26.49,-5.49,;25.25,-6.39,)|
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,)|
BDBM50036167 OC1(CN2CCC1CC2)c1nc2ccccc2s1 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.87,-13.64,;6.42,-13.64,;7.44,-12.52,;8.93,-12.82,;9.41,-14.3,;8.38,-15.44,;6.88,-15.11,;5.64,-16.03,)|
BDBM50036168 OC1(CN2CCC1CC2)c1ccccn1 |(2.9,-13.98,;2.91,-15.53,;2.91,-17.07,;1.57,-17.73,;.24,-17.07,;.24,-15.53,;1.58,-14.76,;1.88,-16,;.94,-16.46,;4.39,-15.13,;5.06,-13.75,;6.6,-13.66,;7.45,-14.94,;6.77,-16.32,;5.23,-16.42,)|
BDBM50036169 C1CN2CCC1C(=C2)c1ccc[se]1 |c:7,(25.63,-.73,;24.69,-1.2,;25.31,-2.46,;23.99,-1.81,;23.99,-.26,;25.31,.51,;26.64,-.26,;26.64,-1.81,;28.12,.14,;28.6,1.6,;30.14,1.6,;30.61,.13,;29.37,-.77,)|
BDBM50036170 C1CN2CCC1C(=C2)c1nc2ccccc2s1 |c:7,(-2.89,-19.08,;-3.82,-19.55,;-3.21,-20.81,;-4.53,-20.16,;-4.53,-18.61,;-3.21,-17.82,;-1.87,-18.61,;-1.87,-20.16,;-.38,-18.19,;.1,-16.73,;1.65,-16.73,;2.68,-15.59,;4.18,-15.91,;4.67,-17.39,;3.62,-18.52,;2.12,-18.19,;.88,-19.11,)|
BDBM50036171 C1CN2CCC1C(C2)c1cc2ccccc2o1 |(14.72,-24.47,;13.78,-24.93,;14.4,-26.2,;13.08,-25.54,;13.08,-24,;14.4,-23.2,;15.74,-24,;15.74,-25.54,;17.23,-23.59,;17.7,-22.12,;19.25,-22.12,;20.28,-20.99,;21.77,-21.31,;22.26,-22.78,;21.21,-23.9,;19.71,-23.59,;18.47,-24.5,)|
BDBM50036172 OC1(CN2CCC1CC2)c1ccsc1 |(9.99,-3.65,;9.99,-5.19,;9.99,-6.73,;8.66,-7.38,;8.03,-6.12,;8.97,-5.65,;8.66,-4.41,;7.33,-5.19,;7.33,-6.73,;11.46,-4.78,;11.95,-3.32,;13.49,-3.32,;13.96,-4.79,;12.72,-5.69,)|
BDBM50036173 C1CN2CCC1C(=C2)c1csc2ccccc12 |c:7,(9.64,-13.75,;8.71,-14.22,;9.33,-15.48,;8.01,-14.82,;8.01,-13.28,;9.33,-12.51,;10.66,-13.28,;10.66,-14.82,;12,-12.51,;13.23,-13.45,;14.49,-12.56,;14.05,-11.09,;14.84,-9.78,;14.09,-8.43,;12.55,-8.41,;11.77,-9.71,;12.51,-11.06,)|
BDBM50036174 OC1(CN2CCC1CC2)c1cccnc1 |(2.9,-13.98,;2.91,-15.53,;2.91,-17.07,;1.57,-17.73,;.94,-16.46,;1.88,-16,;1.58,-14.76,;.24,-15.53,;.24,-17.07,;4.39,-15.13,;5.06,-13.75,;6.6,-13.66,;7.45,-14.94,;6.77,-16.32,;5.23,-16.42,)|
BDBM50036175 C1C(Oc2ccccc12)C1CN2CCC1CC2 |(11.53,-10.54,;11.06,-12,;12.31,-12.92,;13.55,-12,;15.05,-12.32,;16.1,-11.2,;15.62,-9.72,;14.12,-9.4,;13.08,-10.54,;9.56,-12.42,;9.56,-13.97,;8.22,-14.62,;7.61,-13.36,;8.54,-12.89,;8.22,-11.62,;6.9,-12.42,;6.9,-13.97,)|
BDBM50036177 OC1(CN2CCC1CC2)c1cc2ccccc2o1 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.87,-13.64,;6.41,-13.64,;7.44,-12.52,;8.93,-12.82,;9.41,-14.29,;8.38,-15.44,;6.88,-15.11,;5.63,-16.02,)|
BDBM50036178 COc1ccccc1C1(O)CN2CCC1CC2 |(3,-17.89,;4.55,-17.8,;5.23,-16.42,;6.77,-16.32,;7.45,-14.94,;6.6,-13.66,;5.06,-13.75,;4.39,-15.13,;2.91,-15.53,;2.9,-13.98,;2.91,-17.07,;1.57,-17.73,;.24,-17.07,;.24,-15.53,;1.58,-14.76,;1.88,-16,;.94,-16.46,)|
BDBM50036179 C1CN2CCC1C(=C2)c1ccccn1 |c:7,(-6.91,-10.64,;-7.86,-11.11,;-7.24,-12.38,;-8.56,-11.72,;-8.56,-10.17,;-7.22,-9.38,;-5.88,-10.17,;-5.88,-11.72,;-4.4,-9.76,;-3.72,-8.38,;-2.18,-8.28,;-1.31,-9.57,;-2,-10.94,;-3.54,-11.05,)|
BDBM50036180 OC1(CN2CCC1CC2)c1cc2ccccc2s1 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.87,-13.64,;6.41,-13.64,;7.44,-12.52,;8.93,-12.82,;9.41,-14.29,;8.38,-15.44,;6.88,-15.11,;5.63,-16.02,)|
BDBM50036181 C1CN2CCC1C(=C2)c1ccoc1 |c:7,(23.48,-7.58,;22.54,-8.05,;23.16,-9.31,;21.84,-8.66,;21.84,-7.12,;23.17,-6.34,;24.5,-7.12,;24.5,-8.66,;25.98,-6.72,;26.47,-5.25,;28.01,-5.25,;28.48,-6.72,;27.22,-7.63,)|
BDBM50036182 C1CN2CCC1C(=C2)c1cccs1 |c:7,(9.06,-7.61,;10.56,-8.02,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;11.13,-7.04,;11.13,-8.58,;12.46,-6.27,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,)|
BDBM50036183 C1CN2CCC1C(=C2)c1cc2ccccc2s1 |c:7,(17.86,-23.53,;17.86,-25.08,;19.19,-25.85,;19.95,-24.52,;18.46,-24.12,;19.19,-22.75,;20.54,-23.53,;20.54,-25.08,;21.87,-22.76,;23.27,-23.39,;24.3,-22.24,;25.83,-22.25,;26.6,-20.92,;25.83,-19.59,;24.3,-19.59,;23.54,-20.91,;22.03,-21.23,)|
BDBM50036184 OC1(CN2CCC1CC2)c1cccs1 |(9.99,-3.65,;9.99,-5.19,;9.99,-6.73,;8.66,-7.38,;7.33,-6.73,;7.33,-5.19,;8.66,-4.41,;8.97,-5.65,;8.03,-6.12,;11.46,-4.78,;11.95,-3.32,;13.49,-3.32,;13.96,-4.79,;12.72,-5.69,)|
BDBM50036185 C1CN2CCC1C(=C2)c1cc2ccccc2o1 |c:7,(3.93,-23.86,;3.93,-25.41,;5.26,-26.18,;6.02,-24.84,;4.53,-24.44,;5.26,-23.08,;6.61,-23.86,;6.61,-25.41,;7.94,-23.09,;9.34,-23.71,;10.37,-22.57,;11.9,-22.57,;12.67,-21.25,;11.9,-19.91,;10.37,-19.91,;9.61,-21.23,;8.1,-21.55,)|
BDBM50036186 OC1(CN2CCC1CC2)c1csc2ccccc12 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.31,-16.66,;5.76,-17.19,;6.72,-15.98,;8.25,-15.88,;8.94,-14.5,;8.07,-13.22,;6.55,-13.33,;5.87,-14.69,)|
BDBM50036187 OC1(CN2CCC1CC2)c1ccoc1 |(9.99,-3.65,;9.99,-5.19,;9.99,-6.73,;8.66,-7.38,;8.03,-6.12,;8.97,-5.65,;8.66,-4.41,;7.33,-5.19,;7.33,-6.73,;11.46,-4.78,;11.95,-3.32,;13.49,-3.32,;13.96,-4.79,;12.72,-5.69,)|
BDBM50036189 C1COC(C1)C1CN2CCC1CC2 |(14.29,-9.92,;14.75,-11.39,;13.51,-12.3,;12.27,-11.39,;12.74,-9.92,;10.78,-11.79,;10.78,-13.33,;9.44,-13.98,;8.83,-12.72,;9.77,-12.25,;9.45,-11.02,;8.13,-11.79,;8.13,-13.33,)|
BDBM50036190 C1CN2CCC1C(=C2)c1nc2ccccc2o1 |c:7,(-6.76,-24.05,;-7.7,-24.52,;-7.08,-25.79,;-8.4,-25.13,;-8.4,-23.58,;-7.08,-22.79,;-5.74,-23.58,;-5.74,-25.13,;-4.25,-23.17,;-3.77,-21.71,;-2.22,-21.71,;-1.19,-20.56,;.31,-20.88,;.8,-22.36,;-.25,-23.5,;-1.75,-23.17,;-3,-24.08,)|
BDBM50036191 C1CN2CCC1C(C2)c1ccco1 |(-6.04,-3.11,;-6.04,-4.67,;-4.73,-5.45,;-4.12,-4.17,;-5.13,-3.83,;-4.73,-2.35,;-3.38,-3.11,;-3.38,-4.67,;-2.06,-2.33,;-1.37,-.95,;.19,-1.19,;.42,-2.7,;-.96,-3.42,)|
BDBM50036193 COc1ccccc1C1=CN2CCC1CC2 |t:9,(8.93,-5.49,;10.47,-5.39,;11.15,-4.01,;12.7,-3.91,;13.37,-2.54,;12.52,-1.25,;10.99,-1.34,;10.31,-2.72,;8.83,-3.12,;8.83,-4.67,;7.49,-5.32,;6.87,-4.06,;7.8,-3.59,;7.5,-2.35,;6.16,-3.12,;6.16,-4.67,)|
BDBM50036194 Oc1ccccc1C1=CN2CCC1CC2 |t:8,(10.48,-5.39,;11.15,-4.01,;12.7,-3.91,;13.38,-2.54,;12.53,-1.25,;10.99,-1.34,;10.31,-2.72,;8.84,-3.12,;8.84,-4.67,;7.49,-5.32,;6.87,-4.06,;7.81,-3.59,;7.5,-2.35,;6.17,-3.12,;6.17,-4.67,)|
BDBM50036195 C1CN2CCC1C(=C2)c1coc2ccccc12 |c:7,(22.77,-5.83,;21.83,-6.3,;22.45,-7.56,;21.13,-6.9,;21.13,-5.36,;22.45,-4.58,;23.78,-5.36,;23.78,-6.9,;25.13,-4.59,;26.35,-5.52,;27.61,-4.64,;27.17,-3.16,;27.96,-1.85,;27.21,-.5,;25.67,-.48,;24.89,-1.78,;25.63,-3.13,)|
BDBM50036196 C1CN2CCC1C(=C2)c1ccco1 |c:7,(9.06,-7.61,;10.56,-8.02,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;11.13,-7.04,;11.13,-8.58,;12.46,-6.27,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,)|
BDBM50035989 CCCSc1nsnc1C1=CCN(C)CC1 |t:10|
BDBM50035991 CCCCCSc1nsnc1C1=CCN(C)CC1 |t:12|
BDBM50034869 O[C@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CF)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(7.07,-6.11,;6.32,-7.44,;7.84,-8,;8.09,-9.51,;9.02,-7.02,;10.47,-7.55,;11.24,-6.33,;12.94,-5.56,;14.5,-6.49,;13.7,-7.63,;12.1,-6.68,;12.1,-5.3,;12.94,-4.49,;5.53,-8.77,;6.27,-10.08,;5.5,-11.4,;3.96,-11.4,;3.19,-10.05,;3.99,-8.74,;4.98,-6.67,;3.64,-7.44,;2.32,-6.67,;2.32,-5.13,;.97,-4.36,;.97,-2.82,;3.64,-4.34,;4.98,-5.11,)|
BDBM50034870 O[C@@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(I)cc1 |wU:1.1,wD:1.0,TLB:4:5:9.8:11.12,(14.81,-13.95,;14.05,-15.3,;15.58,-15.87,;15.83,-17.37,;16.74,-14.88,;18.18,-15.42,;19.63,-15.56,;21.09,-16.73,;20.96,-18.54,;19.58,-18.33,;19.72,-16.49,;20.94,-15.88,;22.05,-16.23,;12.7,-14.53,;12.7,-12.98,;11.38,-12.21,;10.04,-12.99,;10.04,-14.53,;11.38,-15.3,;13.27,-16.61,;11.71,-16.58,;10.93,-17.92,;11.68,-19.26,;10.9,-20.59,;13.24,-19.27,;14.02,-17.95,)|
BDBM50034871 O[C@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CCF)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(7.07,-6.11,;6.32,-7.44,;7.84,-8,;8.09,-9.51,;9.03,-7.03,;10.47,-7.55,;11.24,-6.33,;12.94,-5.56,;14.5,-6.49,;13.7,-7.64,;12.1,-6.68,;12.1,-5.3,;12.94,-4.49,;5.53,-8.77,;3.99,-8.74,;3.19,-10.05,;3.96,-11.4,;5.5,-11.4,;6.27,-10.08,;4.98,-6.67,;3.64,-7.44,;2.32,-6.67,;2.32,-5.13,;.97,-4.36,;.97,-2.82,;-.34,-2.05,;3.64,-4.34,;4.98,-5.11,)|
BDBM50034872 O[C@@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CCCF)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(6.11,-5.14,;5.36,-6.48,;6.88,-7.04,;7.13,-8.54,;8.06,-6.06,;9.51,-6.59,;10.28,-5.37,;11.98,-4.6,;13.54,-5.53,;12.74,-6.67,;11.14,-5.72,;11.14,-4.34,;11.98,-3.53,;4.02,-5.71,;4.02,-4.15,;2.67,-3.38,;1.36,-4.17,;1.36,-5.71,;2.67,-6.48,;4.57,-7.81,;5.3,-9.12,;4.53,-10.44,;2.99,-10.44,;2.19,-11.77,;.65,-11.75,;-.12,-13.07,;-1.66,-13.06,;2.22,-9.09,;3.03,-7.77,)|
BDBM50034873 O[C@@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CF)cc1 |wU:1.1,wD:1.0,TLB:4:5:9.8:11.12,(30.54,-13.96,;29.8,-15.3,;31.31,-15.85,;31.57,-17.36,;32.5,-14.88,;33.94,-15.41,;35.38,-15.55,;36.83,-16.72,;36.7,-18.54,;35.32,-18.32,;35.47,-16.49,;36.69,-15.88,;37.79,-16.24,;28.46,-14.53,;27.11,-15.3,;25.8,-14.53,;25.8,-12.99,;27.11,-12.2,;28.46,-12.97,;29,-16.62,;27.46,-16.59,;26.66,-17.91,;27.43,-19.25,;26.63,-20.59,;25.09,-20.57,;28.97,-19.28,;29.76,-17.94,)|
BDBM50034874 O[C@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(I)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(7.07,-6.11,;6.32,-7.44,;7.84,-8,;8.09,-9.51,;9.02,-7.02,;10.47,-7.55,;11.24,-6.33,;12.94,-5.56,;14.5,-6.49,;13.7,-7.63,;12.1,-6.68,;12.1,-5.3,;12.94,-4.49,;5.53,-8.77,;3.99,-8.74,;3.19,-10.05,;3.96,-11.4,;5.5,-11.4,;6.27,-10.08,;4.98,-6.67,;3.64,-7.44,;2.32,-6.67,;2.32,-5.13,;.97,-4.36,;3.64,-4.34,;4.98,-5.11,)|
BDBM50034875 O[C@@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CCF)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(6.11,-5.14,;5.36,-6.48,;6.88,-7.04,;7.13,-8.54,;8.06,-6.06,;9.51,-6.59,;10.28,-5.37,;11.98,-4.6,;13.54,-5.53,;12.74,-6.67,;11.14,-5.72,;11.14,-4.34,;11.98,-3.53,;4.02,-5.71,;2.67,-6.48,;1.36,-5.71,;1.36,-4.17,;2.67,-3.38,;4.02,-4.15,;4.57,-7.81,;5.3,-9.12,;4.53,-10.44,;2.99,-10.44,;2.19,-11.77,;.65,-11.75,;-.12,-13.07,;2.22,-9.09,;3.03,-7.77,)|
BDBM50038213 C=CCn1ncc(n1)C1CCCNC1
BDBM50038226 CCn1nnc(n1)C1=CCCNC1 |t:8|
BDBM50055976 C[N+]12CCC(CC1)[C@H](C2)OC(=O)[C@@](O)(C1CCCCC1)c1ccccc1 |wU:12.14,wD:12.13,7.10,TLB:9:7:2.3:6.5,(13.94,-4.53,;13.94,-2.99,;14.71,-1.66,;13.24,-1.26,;14.01,.06,;15.34,-.72,;15.34,-2.26,;12.68,-.71,;12.68,-2.25,;11.35,.06,;10.02,-.71,;10.02,-2.26,;8.66,.09,;9.46,1.42,;7.33,.86,;6,.09,;4.67,.86,;4.67,2.4,;6,3.17,;7.33,2.4,;7.89,-1.27,;6.35,-1.27,;5.58,-2.6,;6.35,-3.94,;7.89,-3.95,;8.66,-2.62,)|
BDBM50055978 C[N+]1(C)CCC(CC1)OC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
BDBM50064176 COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
BDBM50109647 NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
BDBM50151858 CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
BDBM50165008 CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C
BDBM50176723 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1cccs1)c1cccs1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(-4.55,6.62,;-3.06,6.24,;-2.65,4.75,;-2.46,3.37,;-.93,4.03,;.43,3.4,;.16,4.79,;-1.19,5.39,;-1.12,7.02,;-.67,5.92,;-4.15,4.35,;-5.64,3.96,;-7.13,3.56,;-7.52,5.04,;-8.62,3.16,;-9.16,1.72,;-10.68,1.79,;-11.09,3.3,;-9.81,4.14,;-6.73,2.08,;-5.29,1.53,;-5.36,.02,;-6.86,-.39,;-7.7,.89,)|
BDBM50176726 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1cccnc1F |THB:1:2:5.6:9.8,(22.68,-23.08,;24.21,-23.04,;25.02,-24.36,;25.58,-25.63,;26.87,-24.58,;28.36,-24.82,;27.71,-23.56,;26.25,-23.34,;25.87,-21.75,;26.6,-22.69,;23.68,-25.15,;22.36,-25.94,;21.03,-26.73,;20.25,-25.41,;19.71,-27.52,;18.36,-26.76,;17.04,-27.55,;17.06,-29.09,;18.41,-29.85,;19.73,-29.06,;21.82,-28.05,;21.07,-29.39,;21.85,-30.71,;23.39,-30.69,;24.14,-29.35,;23.35,-28.03,;24.1,-26.68,)|
BDBM50176732 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1ccccc1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(-2.54,5.9,;-1.05,5.51,;-.64,4.02,;-.44,2.64,;1.09,3.3,;2.46,2.67,;2.18,4.06,;.83,4.66,;.9,6.3,;1.34,5.19,;-2.14,3.62,;-3.63,3.22,;-5.12,2.83,;-5.52,4.31,;-4.73,1.34,;-5.81,.25,;-5.42,-1.23,;-3.93,-1.63,;-2.84,-.54,;-3.24,.94,;-6.61,2.43,;-7.7,3.53,;-9.19,3.13,;-9.59,1.64,;-8.5,.54,;-7.01,.94,)|
BDBM50176708 CO[C@@]1(CN2CCC1CC2)C#C[C@@](O)(c1ccccc1)c1cccnc1 |wU:12.14,2.1,wD:12.13,2.11,THB:1:2:5.6:9.8,(16.23,-16.03,;17.77,-16,;18.57,-17.32,;19.13,-18.59,;20.42,-17.54,;21.91,-17.77,;21.26,-16.51,;19.8,-16.3,;19.42,-14.71,;20.15,-15.65,;17.23,-18.11,;15.91,-18.89,;14.58,-19.68,;13.8,-18.36,;13.26,-20.47,;11.91,-19.72,;10.59,-20.5,;10.61,-22.05,;11.96,-22.8,;13.28,-22.01,;15.37,-21,;16.9,-20.98,;17.68,-22.31,;16.93,-23.64,;15.4,-23.66,;14.6,-22.35,)|
BDBM50176710 CO[C@@]1(CN2CCC1CC2)C#C[C@](O)(C1CCCCC1)c1ccccc1 |wU:12.14,2.1,wD:12.13,2.11,THB:1:2:5.6:9.8,(13.9,-6.16,;15.38,-6.55,;15.79,-8.04,;15.99,-9.42,;17.52,-8.76,;18.88,-9.39,;18.61,-8,;17.26,-7.4,;17.33,-5.76,;17.77,-6.87,;14.3,-8.44,;12.81,-8.83,;11.32,-9.23,;10.92,-7.74,;11.71,-10.71,;10.61,-11.8,;11,-13.27,;12.48,-13.68,;13.57,-12.6,;13.18,-11.11,;9.83,-9.62,;8.73,-8.53,;7.25,-8.93,;6.85,-10.42,;7.94,-11.51,;9.42,-11.11,)|
BDBM50176714 COC1(CN2CCC1CC2)C#CC(O)(C1CCC1)c1ccccc1 |THB:1:2:5.6:9.8,(-3.4,-5.54,;-1.91,-5.93,;-1.5,-7.42,;-1.31,-8.8,;.23,-8.14,;1.59,-8.77,;1.32,-7.38,;-.03,-6.78,;.04,-5.14,;.48,-6.25,;-3,-7.82,;-4.49,-8.21,;-5.98,-8.61,;-6.38,-7.12,;-5.59,-10.1,;-6.36,-11.43,;-5.03,-12.2,;-4.26,-10.87,;-7.48,-9.01,;-8.57,-7.91,;-10.05,-8.31,;-10.46,-9.8,;-9.36,-10.9,;-7.88,-10.5,)|
BDBM50176715 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1ccccn1 |THB:1:2:5.6:9.8,(24.36,-2.96,;25.9,-2.93,;26.7,-4.25,;27.26,-5.52,;28.56,-4.47,;30.04,-4.7,;29.4,-3.44,;27.93,-3.23,;27.56,-1.64,;28.29,-2.58,;25.37,-5.04,;24.04,-5.83,;22.72,-6.61,;21.93,-5.29,;21.39,-7.4,;20.04,-6.65,;18.73,-7.43,;18.75,-8.98,;20.09,-9.73,;21.41,-8.94,;23.5,-7.93,;22.75,-9.26,;23.53,-10.59,;25.07,-10.57,;25.83,-9.23,;25.04,-7.91,)|
BDBM50176716 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1ccncc1 |THB:1:2:5.6:9.8,(8.98,-12.42,;10.51,-12.38,;11.32,-13.7,;11.88,-14.97,;13.17,-13.92,;14.65,-14.16,;14.01,-12.9,;12.55,-12.68,;12.17,-11.1,;12.9,-12.04,;9.98,-14.49,;8.66,-15.28,;7.34,-16.07,;6.55,-14.75,;6.01,-16.85,;4.66,-16.1,;3.35,-16.88,;3.37,-18.43,;4.71,-19.18,;6.03,-18.39,;8.12,-17.38,;9.66,-17.37,;10.44,-18.69,;9.69,-20.03,;8.16,-20.06,;7.37,-18.73,)|
BDBM50176065 C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
BDBM50181089 Cc1c(NC2CC2)nc(nc1N1CCCCCC1)C1CC1
BDBM50209326 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CCC1
BDBM50223176 C[N+]1(CC#CCOC2=NOCC2)CCCCC1 |t:7|
BDBM50223186 Cc1cc(OCC#CC[NH+]2CCCC2)no1
BDBM50223165 Cc1cc(OCC#CC[N+]2(C)CCCC2)no1
BDBM50223168 C[N+]12CCC(CC1)\C(C2)=N\OCC#CCOc1ccon1 |THB:9:7:2.3:6.5,(-6.38,-12.44,;-6.16,-10.93,;-7.68,-11.58,;-7.87,-10.22,;-6.42,-9.58,;-6.35,-7.96,;-5.91,-9.05,;-5.08,-10.18,;-4.81,-11.56,;-3.98,-9.29,;-2.66,-10.08,;-1.32,-9.33,;0,-10.12,;1.31,-10.9,;2.63,-11.69,;3.98,-10.94,;5.3,-11.74,;6.32,-10.58,;7.73,-11.2,;7.58,-12.73,;6.08,-13.06,)|
BDBM50223170 Cc1cc(OCC#CC[N+](C)(C)C)no1
BDBM50223173 C[NH+](C)CC#CCOc1cc(C)on1
BDBM50223163 C(OC1=NOCC1)C#CC[NH+]1CCCCC1 |t:2|
BDBM50241132 C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
BDBM50296345 C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
BDBM50343161 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C |r|
BDBM50343153 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C |r|
BDBM50355616 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](C1)Oc1cccc(O)c1 |r|
BDBM50355617 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](C1)Oc1cccc(O)c1 |r|
BDBM50355622 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1cccc(O)c1
BDBM50355631 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1cccc(O)c1F
BDBM50369230 C[N+]12CCC(CC1)[C@H](C2)OC(=O)C(O)(c1ccccc1)c1ccccc1 |wU:7.10,THB:9:7:2.3:6.5,(-1.62,-6.55,;-1.6,-5.01,;-3.17,-5.68,;-3.37,-4.27,;-1.87,-3.61,;-1.8,-1.94,;-1.34,-3.07,;-.49,-4.23,;-.2,-5.66,;.72,-3.27,;.49,-1.75,;-.95,-1.19,;1.69,-.79,;.73,.42,;2.9,.17,;2.67,1.69,;3.87,2.65,;5.3,2.09,;5.53,.57,;4.33,-.39,;2.65,-1.99,;4.17,-1.76,;5.13,-2.97,;4.57,-4.4,;3.05,-4.63,;2.09,-3.43,)|
BDBM50408719 CCN(CC)CCOc1ccccc1C(=O)Cc1ccccc1
BDBM50408720 O=C(Nc1ccccc1)OC1CCCCC1CN1CCOCC1
BDBM50408721 CCCOc1ccccc1C(=O)NC1CCCCC1CN1CCCCC1
BDBM50407216 CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407217 CCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407218 CCN(CC)CCCCCCNCc1ccccc1OC
BDBM50407219 CCN(CC)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407220 CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN
BDBM50407221 CCN(CC)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)Cc1ccccc1OC
BDBM50407222 CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407223 COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407224 CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407329 CN1CCC=C(C1)c1nsnc1SCCF |c:4|
BDBM50407225 CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407226 COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCN
BDBM50407227 CCN(CC)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407330 CN1CCC=C(C1)c1nsnc1SCCCF |c:4|
BDBM50407331 CN1CCC=C(C1)c1nsnc1SCCCCCF |c:4|
BDBM50407228 COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407229 COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407230 COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)Cc1ccccc1OC)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50403672 NCCc1cnc([nH]1)-c1cccc(c1)C(F)(F)F
BDBM50403673 CN(C)CCc1cnc([nH]1)-c1cccc(Br)c1
BDBM50403674 CCNCCc1cnc([nH]1)-c1cccc(c1)C(F)(F)F
BDBM50403675 CN(C)CCc1cnc([nH]1)-c1cccc(c1)C(F)(F)F
BDBM50403676 CNCCc1cnc([nH]1)-c1cccc(c1)C(F)(F)F
BDBM50403677 CNCCc1cnc([nH]1)-c1cccc(Br)c1
BDBM50405741 COc1ccccc1CNCCCCCCNCCCCCCCCCCCCCCNCCCCCCNCc1ccccc1C
BDBM50405742 COc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(OC)cc2)cc1
BDBM50405739 Cc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1C
BDBM50405740 COc1ccccc1CN(C)CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(C)Cc1ccccc1OC
BDBM50405743 C(CCCCNCCCCCCNCc1ccccc1)CCCNCCCCCCNCc1ccccc1
BDBM50405744 COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCc1ccccc1OC
BDBM50405745 COc1ccccc1CNCCCCCNCCCCCCCCNCCCCCNCc1ccccc1OC
BDBM50405746 [O-][N+](=O)c1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(cc2)[N+]([O-])=O)cc1
BDBM50405747 Cc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(C)cc2)cc1
BDBM50405748 COc1ccccc1CNCCCCCCCNCCCCCCCCNCCCCCCCNCc1ccccc1OC
BDBM50405749 Cc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(C)o2)o1
BDBM50405750 C(CCCCNCCCCCCNCc1ccco1)CCCNCCCCCCNCc1ccco1
BDBM50405751 Clc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1Cl
BDBM50405752 C(CCCCNCCCCCCNCc1ccccn1)CCCNCCCCCCNCc1ccccn1
BDBM50405753 Clc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(Cl)cc2)cc1
BDBM50405754 COc1cccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2cccc(OC)c2)c1
BDBM50405755 COc1ccccc1CN(C)CCCCCCNCCCCCCCCNCCCCCCN(C)Cc1ccccc1OC
BDBM50405756 C(CCCCNCCCCCCNCc1cccnc1)CCCNCCCCCCNCc1cccnc1
BDBM50405757 COc1ccccc1CNCCCCCCNCCCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
BDBM50405758 Fc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(F)cc2)cc1
BDBM50405759 CSc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1SC
BDBM50405760 COc1ccccc1CNCCCCCCNCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
BDBM50405761 Clc1cccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2cccc(Cl)c2)c1
BDBM50409766 C(CCNCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1)CCc1ccccn1
BDBM50409767 C(CNCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1)Cc1ccccn1
BDBM50409768 C(Cc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1)NCCc1cccnc1
BDBM50409769 C(Cc1cnc[nH]1)NCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1
BDBM50409770 C(Cc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1)NCCc1ccccn1
BDBM50409771 C(Cc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1)NCCc1ccncc1
BDBM50409772 C(CCc1ccccn1)CNCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1
BDBM50409773 C(CCNCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1)CCc1cccnc1
BDBM50409774 C(CNCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1)Cc1cnc[nH]1
BDBM50409775 C(CCc1cnc[nH]1)CNCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1
BDBM50409188 C(Cc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1)NC1CC1
BDBM50409189 CCNCCc1cnc(CCC(c2ccccc2)c2ccccc2)[nH]1
BDBM50403547 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
BDBM50411964 [H]C12CCN(CC1)C[C@]2(OC)C#C[C@@](O)(C1CCCCCC1)c1ccccc1 |wU:13.15,8.10,wD:13.24,8.12,TLB:11:8:3.2:5.6,THB:9:8:3.2:5.6,(-2.17,-8.46,;-1.07,-9.56,;.28,-10.17,;.56,-11.56,;-.81,-10.93,;-.56,-9.03,;-1,-7.93,;-2.35,-11.59,;-2.54,-10.21,;-3.33,-8.87,;-4.87,-8.88,;-3.64,-11.29,;-4.74,-12.38,;-5.83,-13.46,;-6.93,-14.54,;-6.92,-12.37,;-8.37,-12.86,;-9.68,-12.04,;-9.85,-10.51,;-8.75,-9.31,;-7.22,-9.61,;-6.41,-10.91,;-4.75,-14.56,;-5.16,-16.04,;-4.08,-17.13,;-2.59,-16.74,;-2.18,-15.25,;-3.27,-14.16,)|
BDBM50411965 [H]C12CCN(CC1)C[C@]2(OC)C#C[C@@](O)(C1CCCCCCC1)c1ccccc1 |wU:13.15,8.10,wD:13.25,8.12,TLB:11:8:3.2:5.6,THB:9:8:3.2:5.6,(29.23,-7.12,;30.33,-8.22,;31.68,-8.83,;31.96,-10.22,;30.59,-9.59,;30.84,-7.69,;30.4,-6.58,;29.06,-10.25,;28.86,-8.87,;28.07,-7.53,;26.53,-7.54,;27.76,-9.95,;26.66,-11.04,;25.57,-12.12,;24.47,-13.2,;24.48,-11.03,;25.08,-9.62,;24.5,-8.19,;23.08,-7.59,;21.65,-8.18,;20.88,-9.59,;21.64,-11.02,;23.06,-11.62,;26.65,-13.22,;26.24,-14.7,;27.32,-15.79,;28.81,-15.4,;29.22,-13.91,;28.13,-12.82,)|
BDBM50423198 C(O\N=C1/CN2CCC1CC2)C#CCOc1ccon1 |THB:2:3:6.7:10.9,(13.98,1.24,;12.78,.28,;11.34,.84,;10.14,-.12,;10.42,-1.54,;9.03,-.89,;7.46,-1.56,;7.26,-.15,;8.76,.5,;8.83,2.18,;9.29,1.05,;15.41,.68,;16.85,.11,;18.28,-.45,;19.49,.51,;20.92,-.05,;21.31,-1.55,;22.84,-1.64,;23.41,-.2,;22.22,.77,)|
BDBM50422740 CC(C)(CN1C(=O)c2cccc3cccc(C1=O)c23)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCN1CCCC1=O
BDBM50422741 C[N+](C)(CCCCCC[N+](C)(C)CC#CCN1OCCC1=O)CCCN1C(=O)c2ccccc2C1=O
BDBM50443265 O=C(O[C@H]1C[N+]2(Cc3nc(no3)-c3ccccc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:37,t:35,(15.89,-19.86,;16.07,-18.33,;17.49,-17.73,;18.94,-18.23,;19.23,-19.74,;20.71,-20.21,;20.81,-21.74,;22.2,-22.41,;23.57,-21.7,;24.68,-22.76,;23.99,-24.14,;22.47,-23.93,;26.19,-22.5,;27.17,-23.69,;28.69,-23.43,;29.22,-21.99,;28.23,-20.8,;26.71,-21.06,;21.85,-19.24,;21.56,-17.72,;20.11,-17.24,;19.37,-18.58,;20.87,-18.93,;14.83,-17.41,;13.41,-16.8,;12.98,-15.32,;13.89,-14.07,;15.42,-14,;16.44,-15.15,;16.18,-16.67,;13.82,-18.58,;12.28,-18.44,;11.67,-19.86,;12.84,-20.88,;14.17,-20.09,)|
BDBM50443266 O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:35,t:33,(15.1,-12.93,;15.28,-11.41,;16.69,-10.8,;18.15,-11.3,;18.44,-12.81,;19.92,-13.27,;20.02,-14.81,;21.41,-15.49,;22.78,-14.76,;23.88,-15.84,;25.4,-15.73,;26.26,-17.01,;25.59,-18.39,;24.05,-18.49,;23.2,-17.22,;21.68,-17,;21.06,-12.31,;20.77,-10.79,;19.31,-10.3,;18.58,-11.65,;20.08,-11.99,;14.04,-10.47,;12.62,-9.87,;12.19,-8.39,;13.09,-7.13,;14.62,-7.07,;15.65,-8.22,;15.39,-9.74,;13.02,-11.64,;11.49,-11.51,;10.88,-12.93,;12.05,-13.95,;13.38,-13.15,)|
BDBM50443276 O=C(O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:37,t:35,(8.9,-24.81,;9.02,-23.27,;10.4,-22.6,;11.88,-23.04,;12.24,-24.54,;13.74,-24.94,;13.91,-26.46,;15.31,-27.07,;15.48,-28.59,;16.88,-29.21,;17.21,-30.7,;18.74,-30.84,;19.64,-32.07,;21.15,-31.9,;21.76,-30.49,;20.86,-29.27,;19.35,-29.45,;18.21,-28.43,;13.84,-23.65,;12.32,-23.37,;13,-21.99,;14.48,-22.42,;14.84,-23.92,;7.73,-22.39,;6.31,-21.79,;5.88,-20.3,;6.78,-19.04,;8.32,-18.98,;9.34,-20.13,;9.08,-21.66,;6.71,-23.56,;5.17,-23.43,;4.56,-24.85,;5.73,-25.87,;7.06,-25.08,)|
BDBM50443278 O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(CCCCCC1)c1cccs1 |r,wD:3.2,(23.76,-12.25,;24.25,-10.78,;25.75,-10.47,;27.07,-11.25,;27.06,-12.79,;28.42,-13.54,;28.21,-15.06,;29.44,-16.01,;29.23,-17.53,;30.45,-18.47,;30.24,-20,;31.46,-20.94,;32.89,-20.35,;33.09,-18.81,;31.86,-17.88,;29.73,-12.83,;29.75,-11.27,;28.42,-10.51,;27.43,-11.68,;28.82,-12.32,;23.22,-9.62,;21.8,-9.02,;21.37,-7.54,;22.27,-6.28,;23.8,-6.22,;24.83,-7.37,;24.57,-8.89,;22.2,-10.79,;20.67,-10.66,;20.06,-12.08,;21.23,-13.1,;22.55,-12.3,)|
BDBM50443279 O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:33,t:31,(22.57,-11.67,;23.05,-10.21,;24.55,-9.89,;25.87,-10.68,;25.86,-12.21,;27.22,-12.96,;27.01,-14.48,;28.23,-15.42,;28.03,-16.95,;29.25,-17.88,;29.03,-19.41,;30.25,-20.35,;31.68,-19.76,;31.88,-18.22,;30.66,-17.3,;28.52,-12.25,;28.54,-10.7,;27.22,-9.93,;26.23,-11.1,;27.62,-11.74,;22.02,-9.05,;20.6,-8.44,;20.18,-6.96,;21.07,-5.71,;22.61,-5.64,;23.63,-6.8,;23.37,-8.32,;21,-10.21,;19.47,-10.08,;18.87,-11.5,;20.03,-12.52,;21.35,-11.72,)|
BDBM50443280 O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:34,t:32,(20.55,-9.63,;21.04,-8.17,;22.54,-7.86,;23.86,-8.65,;23.85,-10.18,;25.21,-10.92,;25,-12.45,;26.22,-13.39,;26.01,-14.92,;27.24,-15.86,;27.03,-17.38,;25.61,-17.96,;25.4,-19.49,;26.62,-20.43,;28.06,-19.84,;28.25,-18.31,;26.52,-10.21,;26.54,-8.67,;25.21,-7.89,;24.21,-9.07,;25.61,-9.7,;20,-7.01,;18.58,-6.4,;18.16,-4.92,;19.06,-3.67,;20.59,-3.61,;21.61,-4.75,;21.35,-6.28,;18.99,-8.17,;17.45,-8.04,;16.84,-9.46,;18.01,-10.48,;19.34,-9.69,)|
BDBM50443281 O=C(O[C@H]1C[N+]2(CCOCc3ccccc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:34,t:32,(26.56,-8.22,;27.05,-6.76,;28.55,-6.44,;29.87,-7.23,;29.85,-8.76,;31.21,-9.51,;31.01,-11.03,;32.23,-11.98,;32.03,-13.5,;30.6,-14.09,;30.4,-15.61,;28.97,-16.2,;28.77,-17.72,;29.98,-18.66,;31.41,-18.07,;31.62,-16.54,;32.52,-8.8,;32.54,-7.25,;31.21,-6.48,;30.23,-7.65,;31.63,-8.29,;26.02,-5.6,;24.59,-4.99,;24.17,-3.5,;25.06,-2.25,;26.6,-2.19,;27.62,-3.34,;27.36,-4.86,;24.99,-6.76,;23.46,-6.63,;22.86,-8.05,;24.02,-9.07,;25.34,-8.28,)|
BDBM50443282 O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:33,t:31,(20.71,-10.01,;21.19,-8.55,;22.69,-8.24,;24.01,-9.02,;24,-10.55,;25.35,-11.3,;25.15,-12.82,;26.37,-13.77,;26.17,-15.29,;27.39,-16.22,;27.17,-17.75,;28.39,-18.69,;29.82,-18.1,;30.01,-16.57,;28.79,-15.64,;26.66,-10.59,;26.68,-9.04,;25.35,-8.27,;24.37,-9.45,;25.76,-10.08,;20.16,-7.39,;18.74,-6.79,;18.32,-5.31,;19.21,-4.05,;20.75,-3.99,;21.77,-5.14,;21.51,-6.66,;19.14,-8.55,;17.61,-8.42,;17.01,-9.84,;18.17,-10.86,;19.49,-10.07,)|
BDBM50443285 O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:32,t:30,(4.55,-16,;5.03,-14.54,;6.54,-14.23,;7.86,-15.02,;7.85,-16.55,;9.2,-17.29,;9,-18.82,;10.22,-19.76,;10.02,-21.29,;8.59,-21.87,;8.39,-23.39,;9.6,-24.34,;11.03,-23.74,;11.23,-22.22,;10.51,-16.58,;10.53,-15.04,;9.21,-14.26,;8.21,-15.44,;9.61,-16.08,;4.01,-13.39,;2.59,-12.78,;2.16,-11.29,;3.06,-10.04,;4.59,-9.97,;5.62,-11.13,;5.36,-12.65,;2.99,-14.55,;1.45,-14.41,;.85,-15.84,;2.01,-16.86,;3.34,-16.06,)|
BDBM50443286 O=C(O[C@H]1C[N+]2(Cc3nnc(o3)-c3ccccc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:37,t:35,(12.37,-48.63,;12.55,-47.1,;13.96,-46.5,;15.41,-47,;15.7,-48.5,;17.18,-48.96,;17.28,-50.5,;18.67,-51.18,;20.03,-50.46,;21.13,-51.53,;20.45,-52.91,;18.93,-52.69,;21.18,-54.27,;20.35,-55.57,;21.07,-56.93,;22.61,-56.99,;23.43,-55.68,;22.71,-54.32,;18.32,-48.01,;18.03,-46.49,;16.58,-46,;15.84,-47.34,;17.34,-47.7,;11.31,-46.18,;9.89,-45.57,;9.47,-44.09,;10.36,-42.83,;11.89,-42.77,;12.91,-43.92,;12.65,-45.44,;10.29,-47.33,;8.76,-47.2,;8.15,-48.62,;9.32,-49.64,;10.65,-48.85,)|
BDBM50443287 O=C(O[C@H]1C[N+]2(Cc3cc(on3)-c3ccccc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:37,t:35,(24.5,-41.5,;24.68,-39.97,;26.09,-39.37,;27.54,-39.87,;27.83,-41.37,;29.31,-41.83,;29.42,-43.36,;30.8,-44.05,;31.06,-45.55,;32.58,-45.77,;33.26,-44.39,;32.16,-43.31,;33.31,-47.13,;32.48,-48.43,;33.19,-49.79,;34.73,-49.85,;35.55,-48.53,;34.83,-47.18,;30.45,-40.87,;30.16,-39.36,;28.71,-38.87,;27.97,-40.21,;29.47,-40.56,;23.44,-39.05,;22.02,-38.44,;21.6,-36.96,;22.49,-35.7,;24.02,-35.64,;25.05,-36.79,;24.79,-38.31,;22.42,-40.2,;20.89,-40.07,;20.29,-41.49,;21.45,-42.51,;22.78,-41.72,)|
BDBM50443288 O=C(O[C@H]1C[N+]2(Cc3cc(no3)-c3ccccc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:37,t:35,(26.47,-22.94,;26.65,-21.41,;28.06,-20.8,;29.51,-21.31,;29.8,-22.81,;31.28,-23.28,;31.39,-24.81,;32.77,-25.49,;34.14,-24.77,;35.25,-25.84,;34.56,-27.22,;33.04,-27.01,;36.77,-25.58,;37.74,-26.77,;39.26,-26.51,;39.8,-25.06,;38.8,-23.87,;37.29,-24.14,;32.42,-22.31,;32.14,-20.8,;30.68,-20.31,;29.94,-21.66,;31.44,-22,;25.4,-20.48,;23.98,-19.87,;23.56,-18.39,;24.46,-17.14,;25.99,-17.07,;27.01,-18.22,;26.75,-19.74,;24.39,-21.65,;22.86,-21.51,;22.24,-22.93,;23.41,-23.95,;24.74,-23.16,)|
BDBM50229871 [I-].C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1F