SMILES for Tyrosine-protein kinase JAK1 [574-1154]

228 SMILES Strings for Tyrosine-protein kinase JAK1 [574-1154]

Compound Name

SMILES String

CC(=N)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:20.23,wD:17.19,(-4.32,-1.17,;-5.09,.17,;-6.63,.17,;-4.32,1.5,;-2.78,1.5,;-2.01,.17,;-2.64,-1.24,;-1.5,-2.27,;-1.5,-3.81,;-.16,-4.58,;1.17,-3.81,;2.64,-4.29,;3.54,-3.04,;2.64,-1.8,;1.17,-2.27,;-.16,-1.5,;-.48,0,;.55,1.15,;2.05,.83,;3.09,1.97,;2.61,3.44,;3.64,4.58,;5.15,4.26,;6.63,3.86,;1.1,3.76,;.07,2.61,)|

BDBM493212

CC(=O)N1CC(C1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.26,wD:19.22,(-6.52,3.98,;-4.98,3.98,;-4.21,5.32,;-4.21,2.65,;-2.72,2.25,;-3.12,.76,;-4.6,1.16,;-2.35,-.57,;-2.97,-1.98,;-1.83,-3.01,;-1.83,-4.55,;-.5,-5.32,;.84,-4.55,;2.3,-5.02,;3.21,-3.78,;2.3,-2.53,;.84,-3.01,;-.5,-2.24,;-.82,-.73,;.27,.36,;1.76,-.04,;2.85,1.05,;2.45,2.54,;3.54,3.62,;5.03,3.23,;6.52,2.83,;.96,2.93,;-.12,1.85,)|

BDBM493229

CC(=O)N1CCC(CC1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.28,wD:21.24,(-6.63,4.37,;-5.09,4.37,;-4.32,5.71,;-4.32,3.04,;-2.78,3.04,;-2.01,1.71,;-2.78,.37,;-4.32,.37,;-5.09,1.71,;-2.01,-.96,;-2.64,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.16,-5.71,;1.17,-4.94,;2.64,-5.41,;3.54,-4.17,;2.64,-2.92,;1.17,-3.4,;-.16,-2.63,;-.48,-1.12,;.55,.02,;2.05,-.3,;3.09,.85,;2.61,2.31,;3.64,3.46,;5.15,3.14,;6.63,2.78,;1.1,2.63,;.07,1.49,)|

BDBM493104

CC(C)(C)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-7.8,-1.17,;-6.26,-1.17,;-5.49,-2.5,;-7.03,-2.5,;-5.49,.17,;-3.95,.17,;-3.18,1.5,;-3.95,2.83,;-1.64,1.5,;-.87,.17,;-1.49,-1.24,;-.35,-2.27,;-.35,-3.81,;.98,-4.58,;2.32,-3.81,;3.78,-4.29,;4.69,-3.04,;3.78,-1.8,;2.32,-2.27,;.98,-1.5,;.66,0,;1.69,1.15,;3.2,.83,;4.23,1.97,;3.75,3.44,;4.79,4.58,;6.29,4.26,;7.8,3.94,;2.25,3.76,;1.22,2.61,)|

BDBM493219

CC(C)(C)COC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.28,wD:22.24,(-2.78,4.96,;-4.32,4.96,;-3.93,6.45,;-5.09,6.3,;-5.09,3.63,;-4.32,2.3,;-5.09,.96,;-6.63,.96,;-4.32,-.37,;-2.78,-.37,;-2.01,-1.7,;-2.64,-3.11,;-1.5,-4.14,;-1.5,-5.68,;-.16,-6.45,;1.17,-5.68,;2.64,-6.16,;3.54,-4.91,;2.64,-3.67,;1.17,-4.14,;-.16,-3.37,;-.48,-1.87,;.55,-.72,;2.05,-1.04,;3.09,.1,;2.61,1.57,;3.64,2.71,;5.15,2.39,;6.63,2.03,;1.1,1.89,;.07,.74,)|

BDBM493162

CC(C)(C)C\C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)=N\O |r,wU:23.26,wD:20.22,(-7.79,3.72,;-6.25,3.72,;-7.02,5.05,;-5.48,5.05,;-5.48,2.38,;-3.94,2.38,;-3.18,1.05,;-1.64,1.04,;-.87,-.3,;-1.51,-1.7,;-.37,-2.74,;-.37,-4.28,;.96,-5.05,;2.3,-4.29,;3.76,-4.77,;4.67,-3.53,;3.77,-2.28,;2.3,-2.75,;.97,-1.97,;.66,-.46,;1.69,.68,;3.2,.35,;4.23,1.49,;3.76,2.96,;4.8,4.1,;6.3,3.77,;7.79,3.41,;2.26,3.28,;1.22,2.14,;-3.17,3.72,;-1.63,3.72,)|

BDBM493223

CC(C)(C)OC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-5.48,.17,;-6.25,1.5,;-7.79,1.5,;-7.02,.17,;-5.48,2.83,;-3.94,2.83,;-3.17,4.17,;-3.17,1.5,;-1.63,1.5,;-.86,.17,;-1.48,-1.24,;-.34,-2.27,;-.34,-3.81,;.99,-4.58,;2.33,-3.81,;3.79,-4.29,;4.7,-3.04,;3.79,-1.8,;2.33,-2.27,;.99,-1.5,;.67,0,;1.7,1.15,;3.21,.83,;4.24,1.97,;3.76,3.44,;4.79,4.58,;6.3,4.26,;7.79,3.9,;2.26,3.76,;1.23,2.61,)|

BDBM493284

CC(C)(C)OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.24,wD:18.20,(-4.92,5.04,;-4.15,3.71,;-2.82,4.48,;-5.48,2.94,;-3.38,2.37,;-4.15,1.04,;-3.38,-.29,;-4.01,-1.7,;-2.86,-2.73,;-2.86,-4.27,;-1.53,-5.04,;-.19,-4.27,;1.27,-4.75,;2.18,-3.5,;1.27,-2.26,;-.19,-2.73,;-1.53,-1.96,;-1.85,-.45,;-.76,.63,;.73,.24,;1.82,1.32,;1.42,2.81,;2.51,3.9,;4,3.5,;5.48,3.1,;-.07,3.21,;-1.16,2.12,)|

BDBM505113

CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)C#N |(12.86,2.75,;12.09,1.42,;11.32,.08,;10.75,2.19,;9.42,1.42,;8.08,2.19,;8.08,3.73,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;4.83,-.98,;4.51,-2.48,;3.05,-2.96,;2.73,-4.46,;1.26,-4.94,;-.2,-5.42,;1.91,-1.93,;2.23,-.42,;13.42,.65,;14.75,-.12,)|

BDBM387824

CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C#N |r,wU:23.26,wD:20.22,(-5.09,-2.66,;-5.49,-1.17,;-4,-1.57,;-4.72,.17,;-3.18,.17,;-2.41,1.5,;-3.18,2.83,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-7.03,-1.17,;-8.57,-1.17,)|

BDBM493074

CC(C)(CO)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.28,wD:22.24,(-5.57,-2.54,;-5.97,-1.05,;-4.64,-1.82,;-7.51,-1.05,;-8.28,-2.38,;-5.2,.28,;-3.66,.28,;-2.89,1.62,;-3.66,2.95,;-1.35,1.62,;-.58,.28,;-1.21,-1.12,;-.07,-2.16,;-.08,-3.7,;1.25,-4.47,;2.59,-3.71,;4.05,-4.19,;4.96,-2.95,;4.06,-1.7,;2.59,-2.17,;1.26,-1.39,;.95,.12,;2.04,1.2,;3.53,.81,;4.62,1.9,;4.22,3.38,;5.31,4.47,;6.79,4.07,;8.28,3.67,;2.73,3.78,;1.64,2.69,)|

BDBM493154

CC(C)(O)C1CCN(CC1)C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:28.32,wD:25.28,(-7.8,5.04,;-6.26,5.04,;-5.49,6.38,;-7.03,6.38,;-5.49,3.71,;-3.95,3.71,;-3.2,2.39,;-3.95,1.04,;-5.49,1.04,;-6.23,2.39,;-3.17,-.28,;-3.93,-1.62,;-1.63,-.28,;-.86,-1.62,;-1.49,-3.02,;-.35,-4.06,;-.36,-5.6,;.97,-6.38,;2.31,-5.61,;3.77,-6.09,;4.68,-4.85,;3.78,-3.6,;2.31,-4.07,;.98,-3.3,;.67,-1.79,;1.7,-.65,;3.21,-.97,;4.24,.17,;3.77,1.63,;4.81,2.77,;6.32,2.45,;7.8,2.09,;2.27,1.96,;1.23,.82,)|

BDBM493177

CC(C)(O)CC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-7.79,1.5,;-6.25,1.5,;-5.48,.17,;-7.02,.17,;-5.48,2.83,;-3.94,2.83,;-3.17,4.17,;-3.17,1.5,;-1.63,1.5,;-.86,.17,;-1.48,-1.24,;-.34,-2.27,;-.34,-3.81,;.99,-4.58,;2.33,-3.81,;3.79,-4.29,;4.7,-3.04,;3.79,-1.8,;2.33,-2.27,;.99,-1.5,;.67,0,;1.7,1.15,;3.21,.83,;4.24,1.97,;3.76,3.44,;4.79,4.58,;6.3,4.26,;7.79,3.86,;2.26,3.76,;1.23,2.61,)|

BDBM493119

CC(C)(O)CCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.28,wD:22.24,(-7.79,-2.5,;-7.02,-1.17,;-8.56,-1.17,;-7.79,.17,;-5.48,-1.17,;-4.71,.17,;-3.17,.17,;-2.4,1.5,;-3.17,2.83,;-.86,1.5,;-.09,.17,;-.71,-1.24,;.43,-2.27,;.43,-3.81,;1.76,-4.58,;3.1,-3.81,;4.56,-4.29,;5.47,-3.04,;4.56,-1.8,;3.1,-2.27,;1.76,-1.5,;1.44,0,;2.47,1.15,;3.98,.83,;5.01,1.97,;4.53,3.44,;5.56,4.58,;7.07,4.26,;8.56,3.86,;3.03,3.76,;2,2.61,)|

BDBM493235

CC(C)(O)CN1CCC(CC1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.30,wD:23.26,(-6.74,3.04,;-5.97,4.37,;-6.74,5.71,;-7.51,4.37,;-4.43,4.37,;-3.66,3.04,;-4.43,1.71,;-3.66,.37,;-2.12,.37,;-1.35,1.71,;-2.12,3.04,;-1.35,-.96,;-1.98,-2.37,;-.83,-3.4,;-.83,-4.94,;.5,-5.71,;1.83,-4.94,;3.3,-5.41,;4.2,-4.17,;3.3,-2.92,;1.83,-3.4,;.5,-2.63,;.18,-1.12,;1.27,-.03,;2.76,-.43,;3.85,.66,;3.45,2.15,;4.54,3.23,;6.02,2.84,;7.51,2.44,;1.96,2.54,;.87,1.45,)|

BDBM493259

CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]cc(Br)c3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.28,wD:22.24,(-7.9,3.71,;-6.36,3.71,;-5.59,5.04,;-7.13,5.04,;-5.59,2.37,;-4.05,2.37,;-3.28,1.04,;-4.05,-.29,;-1.74,1.04,;-.97,-.29,;-1.59,-1.7,;-.45,-2.73,;-.45,-4.27,;.89,-5.04,;2.22,-4.27,;3.68,-4.75,;4.59,-3.5,;3.68,-2.26,;4.45,-.92,;2.22,-2.73,;.89,-1.96,;.57,-.45,;1.65,.63,;3.14,.24,;4.23,1.32,;3.83,2.81,;4.92,3.9,;6.41,3.5,;7.9,3.1,;2.34,3.21,;1.26,2.12,)|

BDBM493258

CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]cc(Cl)c3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.28,wD:22.24,(-7.9,3.71,;-6.36,3.71,;-5.59,5.04,;-7.13,5.04,;-5.59,2.37,;-4.05,2.37,;-3.28,1.04,;-4.05,-.29,;-1.74,1.04,;-.97,-.29,;-1.59,-1.7,;-.45,-2.73,;-.45,-4.27,;.89,-5.04,;2.22,-4.27,;3.68,-4.75,;4.59,-3.5,;3.68,-2.26,;4.45,-.92,;2.22,-2.73,;.89,-1.96,;.57,-.45,;1.65,.63,;3.14,.24,;4.23,1.32,;3.83,2.81,;4.92,3.9,;6.41,3.5,;7.9,3.1,;2.34,3.21,;1.26,2.12,)|

BDBM493193

CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]cc(F)c3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.28,wD:22.24,(-4.43,5.71,;-5.2,4.37,;-6.74,4.37,;-5.97,5.71,;-4.43,3.04,;-5.2,1.71,;-4.43,.37,;-5.2,-.96,;-2.89,.37,;-2.12,-.96,;-2.75,-2.37,;-1.6,-3.4,;-1.6,-4.94,;-.27,-5.71,;1.06,-4.94,;2.53,-5.41,;3.43,-4.17,;2.53,-2.92,;2.93,-1.43,;1.06,-3.4,;-.27,-2.63,;-.59,-1.12,;.5,-.03,;1.99,-.43,;3.08,.66,;2.68,2.15,;3.77,3.23,;5.25,2.84,;6.74,2.44,;1.19,2.54,;.1,1.45,)|

BDBM505107

CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1 |(10.75,5.27,;10.75,3.73,;12.29,3.73,;9.21,3.73,;10.75,2.19,;9.42,1.42,;8.08,2.19,;8.08,3.73,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,)|

BDBM387818

CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-4.33,5.71,;-5.1,4.37,;-6.64,4.37,;-5.87,5.71,;-4.33,3.04,;-5.1,1.71,;-4.33,.37,;-5.1,-.96,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|

BDBM493178

CC(C)(O)CNC(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,wD:20.22,(-6.63,1.5,;-5.86,2.83,;-7.4,2.83,;-6.63,4.17,;-4.32,2.83,;-3.55,1.5,;-2.01,1.5,;-1.24,2.83,;-1.24,.17,;-1.87,-1.24,;-.73,-2.27,;-.73,-3.81,;.61,-4.58,;1.94,-3.81,;3.41,-4.29,;4.31,-3.04,;3.41,-1.8,;1.94,-2.27,;.61,-1.5,;.29,0,;1.32,1.15,;2.82,.83,;3.86,1.97,;3.38,3.44,;4.41,4.58,;5.92,4.26,;7.4,3.86,;1.87,3.76,;.84,2.61,)|

BDBM493257

CC(C)(O)Cn1cc(cn1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.29,wD:22.25,(-7.77,2.99,;-6.29,2.59,;-5.89,1.1,;-7.38,1.5,;-5.2,3.68,;-3.71,3.28,;-3.39,1.77,;-1.86,1.61,;-1.23,3.02,;-2.38,4.05,;-1.09,.28,;-1.71,-1.13,;-.57,-2.16,;-.57,-3.7,;.76,-4.47,;2.1,-3.7,;3.56,-4.18,;4.47,-2.93,;3.56,-1.69,;2.1,-2.16,;.76,-1.39,;.44,.12,;1.53,1.2,;3.02,.81,;4.11,1.89,;3.71,3.38,;4.8,4.47,;6.29,4.07,;7.77,3.67,;2.22,3.78,;1.13,2.69,)|

BDBM493215

CC(C)C(\N)=N\OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,wD:20.22,(-5.48,-2.5,;-6.25,-1.17,;-7.79,-1.17,;-5.48,.17,;-6.25,1.5,;-3.94,.17,;-3.17,1.5,;-1.63,1.5,;-.86,.17,;-1.48,-1.24,;-.34,-2.27,;-.34,-3.81,;.99,-4.58,;2.33,-3.81,;3.79,-4.29,;4.7,-3.04,;3.79,-1.8,;2.33,-2.27,;.99,-1.5,;.67,0,;1.7,1.15,;3.21,.83,;4.24,1.97,;3.76,3.44,;4.79,4.58,;6.3,4.26,;7.79,3.9,;2.26,3.76,;1.23,2.61,)|

BDBM493121

CC(C)C(\NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)=N\O |r,wU:21.24,wD:18.20,(-7.02,1.5,;-6.25,2.83,;-7.02,4.17,;-4.71,2.83,;-3.94,1.5,;-2.4,1.5,;-1.63,.17,;-2.25,-1.24,;-1.11,-2.27,;-1.11,-3.81,;.22,-4.58,;1.56,-3.81,;3.02,-4.29,;3.93,-3.04,;3.02,-1.8,;1.56,-2.27,;.22,-1.5,;-.1,0,;.93,1.15,;2.44,.83,;3.47,1.97,;2.99,3.44,;4.02,4.58,;5.53,4.26,;7.02,3.94,;1.49,3.76,;.46,2.61,;-3.94,4.17,;-2.4,4.17,)|

BDBM50527404

CC(C)CN1CCC(CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.29,wD:29.33,(7.39,-23.23,;8.93,-23.24,;9.7,-21.9,;9.69,-24.57,;11.23,-24.57,;12.01,-23.24,;13.54,-23.24,;14.31,-24.58,;13.55,-25.91,;12,-25.91,;15.85,-24.58,;16.62,-25.91,;15.85,-27.24,;18.16,-25.91,;18.93,-27.24,;18.31,-28.64,;19.45,-29.66,;19.45,-31.21,;20.78,-31.98,;22.11,-31.21,;23.59,-31.69,;24.5,-30.43,;23.59,-29.18,;22.11,-29.66,;20.77,-28.9,;20.45,-27.4,;21.48,-26.25,;21.01,-24.79,;22.04,-23.65,;23.55,-23.97,;24.59,-22.83,;26.09,-23.15,;27.6,-23.49,;24.02,-25.44,;23,-26.58,)|

BDBM493201

CC(C)COC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-8.28,5.04,;-7.51,3.71,;-8.28,2.37,;-5.97,3.71,;-5.2,2.37,;-3.66,2.37,;-2.89,3.71,;-2.89,1.04,;-1.35,1.04,;-.58,-.29,;-1.21,-1.7,;-.06,-2.73,;-.06,-4.27,;1.27,-5.04,;2.6,-4.27,;4.07,-4.75,;4.97,-3.5,;4.07,-2.26,;2.6,-2.73,;1.27,-1.96,;.95,-.45,;2.04,.63,;3.53,.24,;4.62,1.32,;4.22,2.81,;5.31,3.9,;6.79,3.5,;8.28,3.1,;2.73,3.21,;1.64,2.12,)|

BDBM493238

CC(C)NC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,wD:20.22,(-5.59,-2.39,;-6.36,-1.06,;-7.9,-1.06,;-5.59,.28,;-4.05,.28,;-3.28,-1.06,;-3.28,1.61,;-1.74,1.61,;-.97,.28,;-1.59,-1.13,;-.45,-2.16,;-.45,-3.7,;.89,-4.47,;2.22,-3.7,;3.68,-4.18,;4.59,-2.93,;3.68,-1.69,;2.22,-2.16,;.89,-1.39,;.57,.12,;1.65,1.2,;3.14,.81,;4.23,1.89,;3.83,3.38,;4.92,4.47,;6.41,4.07,;7.9,3.67,;2.34,3.78,;1.26,2.69,)|

BDBM493239

CC(C)NC(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.24,wD:18.20,(-4.43,4.28,;-5.2,2.94,;-6.74,2.94,;-4.43,1.61,;-2.89,1.61,;-2.12,2.94,;-2.12,.28,;-2.75,-1.13,;-1.6,-2.16,;-1.6,-3.7,;-.27,-4.47,;1.06,-3.7,;2.53,-4.18,;3.43,-2.93,;2.53,-1.69,;1.06,-2.16,;-.27,-1.39,;-.59,.12,;.5,1.2,;1.99,.81,;3.08,1.89,;2.68,3.38,;3.77,4.47,;5.25,4.07,;6.74,3.67,;1.19,3.78,;.1,2.69,)|

BDBM493190

CC(C)c1noc(=O)n1Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.29,wD:22.25,(-6,4.95,;-4.91,3.86,;-3.42,4.26,;-5.31,2.38,;-6.77,1.9,;-6.77,.36,;-5.31,-.12,;-4.91,-1.6,;-4.4,1.13,;-2.86,1.13,;-2.09,-.2,;-2.72,-1.61,;-1.57,-2.64,;-1.57,-4.18,;-.24,-4.95,;1.09,-4.18,;2.56,-4.66,;3.46,-3.41,;2.56,-2.17,;1.09,-2.64,;-.24,-1.87,;-.56,-.37,;.53,.72,;2.02,.32,;3.11,1.41,;2.71,2.9,;3.8,3.99,;5.28,3.59,;6.77,3.19,;1.22,3.3,;.13,2.21,)|

BDBM493125

CC1(C)CCC(CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:24.27,(-8.84,.94,;-7.51,.17,;-8.84,-.6,;-6.74,1.5,;-5.2,1.5,;-4.43,.17,;-5.2,-1.17,;-6.74,-1.17,;-2.89,.17,;-2.12,1.5,;-2.89,2.83,;-.58,1.5,;.19,.17,;-.43,-1.24,;.71,-2.27,;.71,-3.81,;2.04,-4.58,;3.38,-3.81,;4.84,-4.29,;5.75,-3.04,;4.84,-1.8,;3.38,-2.27,;2.04,-1.5,;1.72,0,;2.76,1.15,;4.26,.83,;5.29,1.97,;4.82,3.44,;5.85,4.58,;7.35,4.26,;8.84,3.94,;3.31,3.76,;2.28,2.61,)|

BDBM493135

CC1CC(C)CC(C1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:24.27,(-8.17,2.83,;-7.4,1.5,;-8.17,.17,;-7.4,-1.17,;-8.17,-2.5,;-5.86,-1.17,;-5.09,.17,;-5.86,1.5,;-3.55,.17,;-2.78,1.5,;-3.55,2.83,;-1.24,1.5,;-.47,.17,;-1.1,-1.24,;.04,-2.27,;.04,-3.81,;1.38,-4.58,;2.71,-3.81,;4.18,-4.29,;5.08,-3.04,;4.18,-1.8,;2.71,-2.27,;1.38,-1.5,;1.06,0,;2.09,1.15,;3.59,.83,;4.63,1.97,;4.15,3.44,;5.18,4.58,;6.69,4.26,;8.17,3.86,;2.64,3.76,;1.61,2.61,)|

BDBM493252

CCOC(=O)Cn1cc(cn1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.30,wD:23.26,(-9.06,2.3,;-7.57,1.9,;-6.49,2.99,;-5,2.59,;-4.6,1.1,;-3.91,3.68,;-2.42,3.28,;-2.1,1.77,;-.57,1.61,;.06,3.02,;-1.09,4.05,;.2,.28,;-.43,-1.13,;.72,-2.16,;.72,-3.7,;2.05,-4.47,;3.39,-3.7,;4.85,-4.18,;5.76,-2.93,;4.85,-1.69,;3.39,-2.16,;2.05,-1.39,;1.73,.12,;2.82,1.2,;4.31,.81,;5.4,1.89,;5,3.38,;6.09,4.47,;7.57,4.07,;9.06,3.67,;3.51,3.78,;2.42,2.69,)|

BDBM493189

CCOC(=O)N1CC(C1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.28,wD:21.24,(-7.87,2.65,;-5.93,2.65,;-5.16,3.98,;-3.62,3.98,;-2.85,5.32,;-2.85,2.65,;-1.36,2.25,;-1.76,.76,;-3.25,1.16,;-.99,-.57,;-1.62,-1.98,;-.47,-3.01,;-.47,-4.55,;.86,-5.32,;2.19,-4.55,;3.66,-5.02,;4.56,-3.78,;3.66,-2.53,;2.19,-3.01,;.86,-2.24,;.54,-.73,;1.63,.36,;3.12,-.04,;4.21,1.05,;3.81,2.54,;4.9,3.62,;6.38,3.23,;7.87,2.83,;2.32,2.93,;1.23,1.85,)|

BDBM493169

CCOP(=O)(Cc1ccc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1)OCC |r,wU:29.32,wD:26.28,(-5.58,-1.17,;-6.35,.17,;-7.89,.17,;-8.66,1.5,;-10,2.27,;-7.89,2.83,;-6.35,2.83,;-5.58,4.17,;-4.04,4.17,;-3.27,2.83,;-1.73,2.83,;-.96,1.5,;-1.73,.17,;.58,1.5,;1.35,.17,;.72,-1.24,;1.87,-2.27,;1.87,-3.81,;3.2,-4.58,;4.53,-3.81,;6,-4.29,;6.9,-3.04,;6,-1.8,;4.53,-2.27,;3.2,-1.5,;2.88,0,;3.91,1.15,;5.42,.83,;6.45,1.97,;5.97,3.44,;7,4.58,;8.51,4.26,;10,3.86,;4.46,3.76,;3.43,2.61,;-4.04,1.5,;-5.58,1.5,;-9.75,.41,;-8.98,-.92,;-9.75,-2.26,)|

BDBM493126

CN1CCC(CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.30,wD:23.26,(-8.94,.17,;-7.4,.17,;-6.63,1.5,;-5.09,1.5,;-4.32,.17,;-5.09,-1.17,;-6.63,-1.17,;-2.78,.17,;-2.01,1.5,;-2.78,2.83,;-.47,1.5,;.3,.17,;-.33,-1.24,;.81,-2.27,;.81,-3.81,;2.15,-4.58,;3.48,-3.81,;4.95,-4.29,;5.85,-3.04,;4.95,-1.8,;3.48,-2.27,;2.15,-1.5,;1.83,0,;2.86,1.15,;4.36,.83,;5.4,1.97,;4.92,3.44,;5.95,4.58,;7.46,4.26,;8.94,3.94,;3.41,3.76,;2.38,2.61,)|

BDBM493144

CN1CCC(CC1)NC(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.29,wD:22.25,(-7.02,5.71,;-6.25,4.37,;-4.71,4.37,;-3.94,3.04,;-4.71,1.71,;-6.25,1.71,;-7.02,3.04,;-3.94,.37,;-2.4,.37,;-1.63,1.71,;-1.63,-.96,;-2.25,-2.37,;-1.11,-3.4,;-1.11,-4.94,;.22,-5.71,;1.56,-4.94,;3.02,-5.41,;3.93,-4.17,;3.02,-2.92,;1.56,-3.4,;.22,-2.63,;-.1,-1.12,;.93,.02,;2.44,-.3,;3.47,.85,;2.99,2.31,;4.02,3.46,;5.53,3.14,;7.02,2.74,;1.49,2.63,;.46,1.49,)|

BDBM493292

CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1C12CCC(CC#N)(CC1)CC2

BDBM493269

CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:20.23,wD:17.19,(-6.74,2.94,;-5.2,2.94,;-4.43,1.61,;-5.2,.28,;-2.89,1.61,;-2.12,.28,;-2.75,-1.13,;-1.6,-2.16,;-1.6,-3.7,;-.27,-4.47,;1.06,-3.7,;2.53,-4.18,;3.43,-2.93,;2.53,-1.69,;1.06,-2.16,;-.27,-1.39,;-.59,.12,;.5,1.2,;1.99,.81,;3.08,1.89,;2.68,3.38,;3.77,4.47,;5.25,4.07,;6.74,3.67,;1.19,3.78,;.1,2.69,)|

BDBM493194

CNC(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:19.22,wD:16.18,(-5.97,2.94,;-5.2,1.61,;-3.66,1.61,;-2.89,2.94,;-2.89,.28,;-3.52,-1.13,;-2.37,-2.16,;-2.37,-3.7,;-1.04,-4.47,;.29,-3.7,;1.76,-4.18,;2.66,-2.93,;1.76,-1.69,;.29,-2.16,;-1.04,-1.39,;-1.36,.12,;-.27,1.2,;1.22,.81,;2.31,1.89,;1.91,3.38,;3,4.47,;4.48,4.07,;5.97,3.67,;.42,3.78,;-.67,2.69,)|

BDBM493149

CNc1nccc(n1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.27,wD:20.23,(-7.02,4.17,;-6.25,2.83,;-4.71,2.83,;-3.94,4.17,;-2.4,4.17,;-1.63,2.83,;-2.4,1.5,;-3.94,1.5,;-1.63,.17,;-2.25,-1.24,;-1.11,-2.27,;-1.11,-3.81,;.22,-4.58,;1.56,-3.81,;3.02,-4.29,;3.93,-3.04,;3.02,-1.8,;1.56,-2.27,;.22,-1.5,;-.1,0,;.93,1.15,;2.44,.83,;3.47,1.97,;2.99,3.44,;4.02,4.58,;5.53,4.26,;7.02,3.86,;1.49,3.76,;.46,2.61,)|

BDBM493131

COC(C)(C)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.28,wD:22.24,(-8.17,2.3,;-7.4,3.63,;-5.86,3.63,;-6.26,5.12,;-4.53,4.4,;-5.09,2.3,;-3.55,2.3,;-2.78,.96,;-3.55,-.37,;-1.24,.96,;-.47,-.37,;-1.1,-1.78,;.04,-2.81,;.04,-4.35,;1.38,-5.12,;2.71,-4.35,;4.18,-4.82,;5.08,-3.58,;4.18,-2.33,;2.71,-2.81,;1.38,-2.04,;1.06,-.53,;2.09,.61,;3.59,.29,;4.63,1.44,;4.15,2.9,;5.18,4.05,;6.69,3.73,;8.17,3.41,;2.64,3.22,;1.61,2.08,)|

BDBM493268

COC1CCN(CC1)C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.30,wD:23.26,(-7.9,5.71,;-6.36,5.71,;-5.59,4.37,;-4.05,4.37,;-3.28,3.04,;-4.05,1.71,;-5.59,1.71,;-6.36,3.04,;-3.28,.37,;-4.05,-.96,;-1.74,.37,;-.97,-.96,;-1.59,-2.37,;-.45,-3.4,;-.45,-4.94,;.89,-5.71,;2.22,-4.94,;3.68,-5.41,;4.59,-4.17,;3.68,-2.92,;2.22,-3.4,;.89,-2.63,;.57,-1.12,;1.65,-.03,;3.14,-.43,;4.23,.66,;3.83,2.15,;4.92,3.23,;6.41,2.84,;7.9,2.44,;2.34,2.54,;1.26,1.45,)|

BDBM493243

COC1CCN(CC1)C(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.29,wD:22.25,(-8.44,2.86,;-7.35,3.95,;-5.86,3.55,;-4.77,4.64,;-3.29,4.24,;-2.89,2.75,;-3.98,1.66,;-5.46,2.06,;-1.4,2.35,;-.31,3.44,;-1,.87,;-1.97,-.33,;-1.13,-1.62,;-1.53,-3.11,;-.44,-4.2,;1.05,-3.8,;2.34,-4.64,;3.53,-3.67,;2.98,-2.23,;1.44,-2.31,;.36,-1.22,;.44,.31,;1.77,1.08,;3.1,.31,;4.44,1.08,;4.44,2.62,;5.77,3.39,;7.11,2.62,;8.44,1.85,;3.1,3.39,;1.77,2.62,)|

BDBM493246

COCC(C)NC(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,wD:20.22,(-7.9,4.28,;-6.36,4.28,;-5.59,2.94,;-4.05,2.94,;-3.28,4.28,;-3.28,1.61,;-1.74,1.61,;-.97,2.94,;-.97,.28,;-1.59,-1.13,;-.45,-2.16,;-.45,-3.7,;.89,-4.47,;2.22,-3.7,;3.68,-4.18,;4.59,-2.93,;3.68,-1.69,;2.22,-2.16,;.89,-1.39,;.57,.12,;1.65,1.2,;3.14,.81,;4.23,1.89,;3.83,3.38,;4.92,4.47,;6.41,4.07,;7.9,3.67,;2.34,3.78,;1.26,2.69,)|

BDBM493240

COCCCNC(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,wD:20.22,(-8.28,5.04,;-7.51,3.71,;-5.97,3.71,;-5.2,2.37,;-3.66,2.37,;-2.89,1.04,;-1.35,1.04,;-.58,2.37,;-.58,-.29,;-1.21,-1.7,;-.06,-2.73,;-.06,-4.27,;1.27,-5.04,;2.6,-4.27,;4.07,-4.75,;4.97,-3.5,;4.07,-2.26,;2.6,-2.73,;1.27,-1.96,;.95,-.45,;2.04,.63,;3.53,.24,;4.62,1.32,;4.22,2.81,;5.31,3.9,;6.79,3.5,;8.28,3.1,;2.73,3.21,;1.64,2.12,)|

BDBM493181

COCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,wD:20.22,(-8.28,5.04,;-7.51,3.71,;-5.97,3.71,;-5.2,2.37,;-3.66,2.37,;-2.89,1.04,;-3.66,-.29,;-1.35,1.04,;-.58,-.29,;-1.21,-1.7,;-.06,-2.73,;-.06,-4.27,;1.27,-5.04,;2.6,-4.27,;4.07,-4.75,;4.97,-3.5,;4.07,-2.26,;2.6,-2.73,;1.27,-1.96,;.95,-.45,;2.04,.63,;3.53,.24,;4.62,1.32,;4.22,2.81,;5.31,3.9,;6.79,3.5,;8.28,3.1,;2.73,3.21,;1.64,2.12,)|

BDBM493226

COCCNC(=O)OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-8.94,-2.5,;-7.4,-2.5,;-6.63,-1.17,;-5.09,-1.17,;-4.32,.17,;-2.78,.17,;-2.01,-1.17,;-2.01,1.5,;-.47,1.5,;.3,.17,;-.33,-1.24,;.81,-2.27,;.81,-3.81,;2.15,-4.58,;3.48,-3.81,;4.95,-4.29,;5.85,-3.04,;4.95,-1.8,;3.48,-2.27,;2.15,-1.5,;1.83,0,;2.86,1.15,;4.36,.83,;5.4,1.97,;4.92,3.44,;5.95,4.58,;7.46,4.26,;8.94,3.9,;3.41,3.76,;2.38,2.61,)|

BDBM493210

COCCNC(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.25,wD:19.21,(-7.9,4.28,;-6.36,4.28,;-5.59,2.94,;-4.05,2.94,;-3.28,1.61,;-1.74,1.61,;-.97,2.94,;-.97,.28,;-1.59,-1.13,;-.45,-2.16,;-.45,-3.7,;.89,-4.47,;2.22,-3.7,;3.68,-4.18,;4.59,-2.93,;3.68,-1.69,;2.22,-2.16,;.89,-1.39,;.57,.12,;1.65,1.2,;3.14,.81,;4.23,1.89,;3.83,3.38,;4.92,4.47,;6.41,4.07,;7.9,3.67,;2.34,3.78,;1.26,2.69,)|

BDBM493262

COCCOCCOCCOCCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:28.31,wD:25.27,(-10.29,8.78,;-9.89,7.29,;-8.4,6.89,;-8,5.4,;-6.52,5,;-6.12,3.52,;-4.63,3.12,;-4.23,1.63,;-2.74,1.23,;-2.35,-.26,;-.86,-.65,;-.46,-2.14,;1.03,-2.54,;1.43,-4.03,;.8,-5.44,;1.94,-6.47,;1.94,-8.01,;3.28,-8.78,;4.61,-8.01,;6.08,-8.48,;6.98,-7.24,;6.08,-5.99,;4.61,-6.47,;3.28,-5.7,;2.96,-4.19,;4.05,-3.1,;5.53,-3.5,;6.62,-2.41,;6.22,-.92,;7.31,.17,;8.8,-.23,;10.29,-.63,;4.74,-.52,;3.65,-1.61,)|

BDBM493264

COCCOCCOCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-9.44,5.71,;-8.67,4.37,;-7.13,4.37,;-6.36,3.04,;-4.82,3.04,;-4.05,1.71,;-2.51,1.71,;-1.74,.37,;-.2,.37,;.57,-.96,;-.05,-2.37,;1.09,-3.4,;1.09,-4.94,;2.43,-5.71,;3.76,-4.94,;5.22,-5.41,;6.13,-4.17,;5.22,-2.92,;3.76,-3.4,;2.43,-2.63,;2.11,-1.12,;3.19,-.03,;4.68,-.43,;5.77,.66,;5.37,2.15,;6.46,3.23,;7.95,2.84,;9.44,2.44,;3.88,2.54,;2.8,1.45,)|

BDBM493132

COCC\C(N)=N\OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-8.94,-2.5,;-7.4,-2.5,;-6.63,-1.17,;-5.09,-1.17,;-4.32,.17,;-5.09,1.5,;-2.78,.17,;-2.01,1.5,;-.47,1.5,;.3,.17,;-.33,-1.24,;.81,-2.27,;.81,-3.81,;2.15,-4.58,;3.48,-3.81,;4.95,-4.29,;5.85,-3.04,;4.95,-1.8,;3.48,-2.27,;2.15,-1.5,;1.83,0,;2.86,1.15,;4.36,.83,;5.4,1.97,;4.92,3.44,;5.95,4.58,;7.46,4.26,;8.94,3.94,;3.41,3.76,;2.38,2.61,)|

BDBM493186

COCC\C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)=N\O |r,wU:22.25,wD:19.21,(-8.28,.28,;-7.51,1.61,;-5.97,1.61,;-5.2,2.94,;-3.66,2.94,;-2.89,1.61,;-1.35,1.61,;-.58,.28,;-1.21,-1.13,;-.06,-2.16,;-.06,-3.7,;1.27,-4.47,;2.6,-3.7,;4.07,-4.18,;4.97,-2.93,;4.07,-1.69,;2.6,-2.16,;1.27,-1.39,;.95,.12,;2.04,1.2,;3.53,.81,;4.62,1.89,;4.22,3.38,;5.31,4.47,;6.79,4.07,;8.28,3.67,;2.73,3.78,;1.64,2.69,;-2.89,4.28,;-1.35,4.28,)|

BDBM493174

COCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:18.21,wD:15.17,(-5.86,2.83,;-5.09,1.5,;-3.55,1.5,;-2.78,.17,;-3.41,-1.24,;-2.27,-2.27,;-2.27,-3.81,;-.93,-4.58,;.4,-3.81,;1.87,-4.29,;2.77,-3.04,;1.87,-1.8,;.4,-2.27,;-.93,-1.5,;-1.25,0,;-.22,1.15,;1.28,.83,;2.32,1.97,;1.84,3.44,;2.87,4.58,;4.38,4.26,;5.86,3.86,;.33,3.76,;-.7,2.61,)|

BDBM493195

CS(=O)(=O)N1CC(C1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.27,wD:20.23,(-5.85,5.32,;-5.08,3.98,;-3.75,4.75,;-6.41,3.21,;-4.31,2.65,;-2.82,2.25,;-3.22,.76,;-4.71,1.16,;-2.45,-.57,;-3.08,-1.98,;-1.93,-3.01,;-1.93,-4.55,;-.6,-5.32,;.74,-4.55,;2.2,-5.02,;3.11,-3.78,;2.2,-2.53,;.74,-3.01,;-.6,-2.24,;-.92,-.73,;.17,.36,;1.66,-.04,;2.75,1.05,;2.35,2.54,;3.44,3.62,;4.93,3.23,;6.41,2.83,;.86,2.93,;-.23,1.85,)|

BDBM493151

CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:31.36,wD:28.32,(-7.13,7.71,;-6.36,6.38,;-5.02,7.15,;-7.69,5.61,;-5.59,5.05,;-4.05,5.05,;-3.27,3.71,;-4.05,2.38,;-5.59,2.38,;-6.36,3.71,;-3.28,1.04,;-1.74,1.04,;-.96,-.3,;-1.74,-1.62,;-3.28,-1.62,;-4.06,-.3,;-.98,-2.96,;-1.61,-4.36,;-.47,-5.4,;-.47,-6.94,;.86,-7.71,;2.19,-6.95,;3.66,-7.43,;4.57,-6.19,;3.67,-4.94,;2.2,-5.41,;.87,-4.64,;.56,-3.13,;1.59,-1.99,;3.1,-2.31,;4.13,-1.17,;3.66,.29,;4.7,1.43,;6.2,1.11,;7.69,.75,;2.16,.62,;1.12,-.52,)|

BDBM493207

CS(C)(=O)=NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.24,wD:18.20,(-4.43,4.28,;-5.2,2.94,;-5.97,4.28,;-6.74,2.94,;-4.43,1.61,;-2.89,1.61,;-2.12,.28,;-2.75,-1.13,;-1.6,-2.16,;-1.6,-3.7,;-.27,-4.47,;1.06,-3.7,;2.53,-4.18,;3.43,-2.93,;2.53,-1.69,;1.06,-2.16,;-.27,-1.39,;-.59,.12,;.5,1.2,;1.99,.81,;3.08,1.89,;2.68,3.38,;3.77,4.47,;5.25,4.07,;6.74,3.67,;1.19,3.78,;.1,2.69,)|

BDBM493159

CSc1nccc(n1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.27,wD:20.23,(-7.03,4.17,;-6.26,2.84,;-4.72,2.85,;-3.94,4.19,;-2.4,4.19,;-1.62,2.85,;-2.4,1.52,;-3.94,1.52,;-1.63,.18,;-2.27,-1.22,;-1.13,-2.26,;-1.13,-3.8,;.2,-4.57,;1.54,-3.81,;3,-4.29,;3.91,-3.05,;3.01,-1.8,;1.54,-2.27,;.21,-1.49,;-.1,.01,;.93,1.15,;2.44,.83,;3.47,1.97,;3,3.43,;4.04,4.57,;5.54,4.25,;7.03,3.89,;1.5,3.76,;.46,2.62,)|

BDBM50434787

C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:18.21,wD:15.17,1.1,(49.07,-5.95,;48.31,-7.29,;46.77,-7.3,;49.09,-8.62,;48.48,-10.02,;49.62,-11.04,;49.62,-12.58,;50.95,-13.35,;52.28,-12.58,;53.75,-13.05,;54.65,-11.81,;53.75,-10.56,;52.28,-11.04,;50.94,-10.26,;50.61,-8.77,;51.68,-7.66,;53.17,-8.05,;54.24,-6.95,;53.83,-5.47,;54.9,-4.37,;56.39,-4.75,;57.88,-5.12,;52.34,-5.09,;51.26,-6.19,)|

BDBM505106

C[C@H](O)c1nc2ccc3[nH]ccc3c2n1C1CCC(CC1)C#N |r,wU:1.1,(-2.79,4.46,;-3.94,3.43,;-5.4,3.9,;-3.62,1.92,;-4.65,.77,;-3.88,-.56,;-4.35,-2.02,;-3.32,-3.17,;-1.82,-2.85,;-.57,-3.75,;.68,-2.85,;.2,-1.38,;-1.34,-1.38,;-2.37,-.24,;-2.21,1.29,;-.88,2.06,;-.88,3.6,;.46,4.37,;1.79,3.6,;1.79,2.06,;.46,1.29,;3.13,4.37,;3.13,5.91,)|

BDBM493228

C[S@@](=O)(=NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccc1 |r,wU:20.23,1.29,wD:17.19,1.0,(-3.17,1.5,;-4.71,1.5,;-6.25,1.5,;-4.71,-.04,;-3.17,-.04,;-2.4,-1.37,;-3.02,-2.78,;-1.88,-3.81,;-1.88,-5.35,;-.55,-6.12,;.79,-5.35,;2.25,-5.83,;3.16,-4.58,;2.25,-3.33,;.79,-3.81,;-.55,-3.04,;-.87,-1.53,;.16,-.39,;1.67,-.71,;2.7,.43,;2.22,1.9,;3.25,3.04,;4.76,2.72,;6.25,2.37,;.72,2.22,;-.31,1.07,;-4.71,3.04,;-3.37,3.81,;-3.37,5.35,;-4.71,6.12,;-6.04,5.35,;-6.04,3.81,)|

BDBM493227

C[S@](=O)(=NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccc1 |r,wU:20.23,1.0,wD:17.19,1.29,(-3.17,1.5,;-4.71,1.5,;-6.25,1.5,;-4.71,-.04,;-3.17,-.04,;-2.4,-1.37,;-3.02,-2.78,;-1.88,-3.81,;-1.88,-5.35,;-.55,-6.12,;.79,-5.35,;2.25,-5.83,;3.16,-4.58,;2.25,-3.33,;.79,-3.81,;-.55,-3.04,;-.87,-1.53,;.16,-.39,;1.67,-.71,;2.7,.43,;2.22,1.9,;3.25,3.04,;4.76,2.72,;6.25,2.37,;.72,2.22,;-.31,1.07,;-4.71,3.04,;-3.37,3.81,;-3.37,5.35,;-4.71,6.12,;-6.04,5.35,;-6.04,3.81,)|

BDBM493161

C[Si](C)(C)C1CCC(CC1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.25,wD:25.29,(-5.97,5.71,;-5.2,4.38,;-6.53,3.61,;-3.87,5.15,;-4.43,3.05,;-2.89,3.05,;-2.11,1.71,;-2.89,.38,;-4.43,.38,;-5.22,1.71,;-2.13,-.96,;-2.76,-2.36,;-1.62,-3.4,;-1.63,-4.94,;-.3,-5.71,;1.04,-4.95,;2.5,-5.43,;3.41,-4.19,;2.51,-2.94,;1.05,-3.41,;-.28,-2.63,;-.6,-1.13,;.44,.01,;-.03,1.48,;1,2.62,;2.51,2.29,;3.54,3.43,;5.05,3.11,;6.53,2.75,;2.98,.83,;1.94,-.31,)|

BDBM493160

C[Si](C)(C)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-7.79,3.72,;-6.25,3.72,;-7.02,5.05,;-5.48,5.05,;-5.48,2.38,;-3.94,2.38,;-3.18,1.05,;-3.95,-.28,;-1.64,1.04,;-.87,-.3,;-1.51,-1.7,;-.37,-2.74,;-.37,-4.28,;.96,-5.05,;2.3,-4.29,;3.76,-4.77,;4.67,-3.53,;3.77,-2.28,;2.3,-2.75,;.97,-1.97,;.66,-.46,;1.69,.68,;3.2,.35,;4.23,1.49,;3.76,2.96,;4.8,4.1,;6.3,3.77,;7.79,3.41,;2.26,3.28,;1.22,2.14,)|

BDBM493198

C[Si](C)(C)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:4.3,7.10,29.33,wD:26.29,(-9.05,1.61,;-8.28,2.94,;-9.05,4.28,;-9.82,2.94,;-6.74,2.94,;-5.97,1.61,;-4.43,1.61,;-3.66,2.94,;-4.43,4.28,;-5.97,4.28,;-2.12,2.94,;-1.35,1.61,;-2.12,.28,;.19,1.61,;.96,.28,;.33,-1.13,;1.48,-2.16,;1.48,-3.7,;2.81,-4.47,;4.14,-3.7,;5.61,-4.18,;6.51,-2.93,;5.61,-1.69,;4.14,-2.16,;2.81,-1.39,;2.49,.12,;3.58,1.2,;5.07,.81,;6.16,1.89,;5.76,3.38,;6.85,4.47,;8.33,4.07,;9.82,3.67,;4.27,3.78,;3.18,2.69,)|

BDBM493234

C[Si](C)(C)[C@H]1CC[C@@H](CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:29.33,4.3,wD:26.29,7.10,(-9.05,4.28,;-8.28,2.94,;-9.05,1.61,;-9.82,2.94,;-6.74,2.94,;-5.97,4.28,;-4.43,4.28,;-3.66,2.94,;-4.43,1.61,;-5.97,1.61,;-2.12,2.94,;-1.35,1.61,;-2.12,.28,;.19,1.61,;.96,.28,;.33,-1.13,;1.48,-2.16,;1.48,-3.7,;2.81,-4.47,;4.14,-3.7,;5.61,-4.18,;6.51,-2.93,;5.61,-1.69,;4.14,-2.16,;2.81,-1.39,;2.49,.12,;3.58,1.2,;5.07,.81,;6.16,1.89,;5.76,3.38,;6.85,4.47,;8.33,4.07,;9.82,3.67,;4.27,3.78,;3.18,2.69,)|

BDBM493260

Cc1c[nH]c2ncc3nc(CC(=O)NCC(C)(C)O)n([C@H]4CC[C@H](CC#N)CC4)c3c12 |r,wU:23.23,wD:20.19,(4.16,-.79,;3.68,-2.26,;4.59,-3.5,;3.68,-4.75,;2.22,-4.27,;.89,-5.04,;-.45,-4.27,;-.45,-2.73,;-1.59,-1.7,;-.97,-.29,;-1.74,1.04,;-3.28,1.04,;-4.05,-.29,;-4.05,2.37,;-5.59,2.37,;-6.36,3.71,;-7.9,3.71,;-5.59,5.04,;-7.13,5.04,;.57,-.45,;1.65,.63,;3.14,.24,;4.23,1.32,;3.83,2.81,;4.92,3.9,;6.41,3.5,;7.9,3.1,;2.34,3.21,;1.26,2.12,;.89,-1.96,;2.22,-2.73,)|

BDBM493141

Cc1cc([nH]n1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.25,wD:18.21,(-4.14,5.02,;-4.3,3.49,;-3.16,2.46,;-3.78,1.06,;-5.31,1.22,;-5.63,2.72,;-3.01,-.28,;-3.64,-1.68,;-2.49,-2.71,;-2.49,-4.25,;-1.16,-5.02,;.17,-4.25,;1.64,-4.73,;2.54,-3.48,;1.64,-2.24,;.17,-2.71,;-1.16,-1.94,;-1.48,-.44,;-.45,.71,;1.06,.39,;2.09,1.53,;1.61,2.99,;2.64,4.14,;4.15,3.82,;5.63,3.42,;.1,3.31,;-.93,2.17,)|

BDBM493261

Cc1cc2c(ncc3nc(CC(=O)NCC(C)(C)O)n([C@H]4CC[C@H](CC#N)CC4)c23)[nH]1 |r,wU:23.23,wD:20.19,(6.13,-3.5,;4.59,-3.5,;3.68,-2.26,;2.22,-2.73,;2.22,-4.27,;.89,-5.04,;-.45,-4.27,;-.45,-2.73,;-1.59,-1.7,;-.97,-.29,;-1.74,1.04,;-3.28,1.04,;-4.05,-.29,;-4.05,2.37,;-5.59,2.37,;-6.36,3.71,;-7.9,3.71,;-5.59,5.04,;-7.13,5.04,;.57,-.45,;1.65,.63,;3.14,.24,;4.23,1.32,;3.83,2.81,;4.92,3.9,;6.41,3.5,;7.9,3.1,;2.34,3.21,;1.26,2.12,;.89,-1.96,;3.68,-4.75,)|

BDBM493253

Cc1nc(C)c(o1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.26,wD:19.22,(-6.45,3.9,;-5.04,3.28,;-3.7,4.05,;-2.56,3.02,;-1.05,3.34,;-3.19,1.61,;-4.72,1.77,;-2.42,.28,;-3.04,-1.13,;-1.9,-2.16,;-1.9,-3.7,;-.57,-4.47,;.77,-3.7,;2.23,-4.18,;3.14,-2.93,;2.23,-1.69,;.77,-2.16,;-.57,-1.39,;-.89,.12,;.2,1.2,;1.69,.81,;2.78,1.89,;2.38,3.38,;3.47,4.47,;4.96,4.07,;6.45,3.67,;.89,3.78,;-.19,2.69,)|

BDBM493254

Cc1nc(C)c(s1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.26,wD:19.22,(-6.45,3.9,;-5.04,3.28,;-3.7,4.05,;-2.56,3.02,;-1.05,3.34,;-3.19,1.61,;-4.72,1.77,;-2.42,.28,;-3.04,-1.13,;-1.9,-2.16,;-1.9,-3.7,;-.57,-4.47,;.77,-3.7,;2.23,-4.18,;3.14,-2.93,;2.23,-1.69,;.77,-2.16,;-.57,-1.39,;-.89,.12,;.2,1.2,;1.69,.81,;2.78,1.89,;2.38,3.38,;3.47,4.47,;4.96,4.07,;6.45,3.67,;.89,3.78,;-.19,2.69,)|

BDBM505104

Cc1nc2ccc3[nH]ccc3c2n1C1CCC(CC1)C#N |(-3.94,3.43,;-3.62,1.92,;-4.65,.77,;-3.88,-.56,;-4.35,-2.02,;-3.32,-3.17,;-1.82,-2.85,;-.57,-3.75,;.68,-2.85,;.2,-1.38,;-1.34,-1.38,;-2.37,-.24,;-2.21,1.29,;-.88,2.06,;-.88,3.6,;.46,4.37,;1.79,3.6,;1.79,2.06,;.46,1.29,;3.13,4.37,;3.13,5.91,)|

BDBM387815

Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:16.19,wD:13.15,(-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|

BDBM493091

Clc1c[nH]nc1-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.25,wD:18.21,(-1.66,3.23,;-3.17,2.91,;-4.31,3.94,;-5.64,3.17,;-5.32,1.66,;-3.79,1.5,;-3.02,.17,;-3.65,-1.24,;-2.5,-2.27,;-2.5,-3.81,;-1.17,-4.58,;.16,-3.81,;1.63,-4.29,;2.53,-3.04,;1.63,-1.8,;.16,-2.27,;-1.17,-1.5,;-1.49,0,;-.46,1.15,;1.05,.83,;2.08,1.97,;1.6,3.44,;2.63,4.58,;4.14,4.26,;5.64,3.94,;.09,3.76,;-.94,2.61,)|

BDBM505115

Cn1cc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)cn1 |(14.72,2.54,;13.19,2.71,;12.16,1.56,;10.75,2.19,;9.42,1.42,;8.08,2.19,;8.08,3.73,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;10.91,3.72,;12.42,4.04,)|

BDBM387826

Cn1cc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cn1 |r,wU:23.26,wD:20.22,(-8.49,1.71,;-7.16,.94,;-5.7,1.41,;-4.79,.17,;-3.25,.17,;-2.48,1.5,;-3.25,2.83,;-.94,1.5,;-.17,.17,;-.8,-1.24,;.35,-2.27,;.35,-3.81,;1.68,-4.58,;3.01,-3.81,;4.48,-4.29,;5.38,-3.04,;4.48,-1.8,;3.01,-2.27,;1.68,-1.5,;1.36,0,;2.39,1.15,;3.9,.83,;4.93,1.97,;4.45,3.44,;5.48,4.58,;6.99,4.26,;8.49,3.94,;2.95,3.76,;1.91,2.61,;-5.7,-1.08,;-7.16,-.6,)|

BDBM493065

FC(F)(F)C1CCN(CC1)C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:28.32,wD:25.28,(-7.9,-3.43,;-6.36,-3.43,;-5.59,-4.76,;-7.13,-4.76,;-5.59,-2.1,;-6.36,-.76,;-5.59,.57,;-4.05,.57,;-3.28,-.76,;-4.05,-2.1,;-3.28,1.9,;-4.05,3.24,;-1.74,1.9,;-.97,.57,;-1.59,-.84,;-.45,-1.87,;-.45,-3.41,;.89,-4.18,;2.22,-3.41,;3.68,-3.88,;4.59,-2.64,;3.68,-1.39,;2.22,-1.87,;.89,-1.1,;.57,.41,;1.65,1.5,;3.14,1.1,;4.23,2.19,;3.83,3.68,;4.92,4.76,;6.41,4.37,;7.9,3.97,;2.34,4.07,;1.26,2.99,)|

BDBM50527410

FC(F)(F)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.23,wD:24.27,(29.58,-41.12,;28.81,-42.46,;27.27,-42.46,;28.03,-41.11,;29.58,-43.79,;31.12,-43.79,;31.89,-45.12,;31.13,-46.45,;33.43,-45.12,;34.21,-46.45,;33.58,-47.85,;34.72,-48.87,;34.72,-50.42,;36.06,-51.19,;37.39,-50.42,;38.86,-50.9,;39.78,-49.64,;38.86,-48.39,;37.39,-48.87,;36.05,-48.11,;35.73,-46.61,;36.76,-45.46,;36.28,-44,;37.32,-42.86,;38.83,-43.18,;39.86,-42.04,;41.37,-42.36,;42.87,-42.7,;39.3,-44.65,;38.27,-45.79,)|

BDBM493139

FC(F)Oc1ccc(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1 |r,wU:28.31,wD:25.27,(-8,7.82,;-7.6,6.34,;-8.69,5.25,;-6.12,5.94,;-5.72,4.45,;-4.23,4.05,;-3.83,2.56,;-4.92,1.48,;-4.52,-.01,;-3.03,-.41,;-2.26,-1.74,;-3.03,-3.08,;-.72,-1.74,;.05,-3.08,;-.58,-4.48,;.56,-5.51,;.56,-7.05,;1.9,-7.82,;3.23,-7.05,;4.7,-7.53,;5.6,-6.28,;4.7,-5.04,;3.23,-5.51,;1.9,-4.74,;1.58,-3.24,;2.61,-2.09,;4.11,-2.41,;5.14,-1.27,;4.67,.19,;5.7,1.34,;7.21,1.02,;8.69,.62,;3.16,.52,;2.13,-.63,;-6.41,1.87,;-6.81,3.36,)|

BDBM493168

FC1(F)CCN(CC1)C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.30,wD:23.26,(-7.38,4.7,;-5.89,4.3,;-5.49,5.78,;-6.66,2.96,;-5.89,1.63,;-4.35,1.63,;-3.58,2.96,;-4.35,4.3,;-3.58,.3,;-4.35,-1.04,;-2.04,.3,;-1.27,-1.04,;-1.9,-2.44,;-.75,-3.47,;-.75,-5.01,;.58,-5.78,;1.92,-5.01,;3.38,-5.49,;4.29,-4.24,;3.38,-3,;1.92,-3.47,;.58,-2.7,;.26,-1.2,;1.29,-.05,;2.8,-.37,;3.83,.77,;3.35,2.23,;4.38,3.38,;5.89,3.06,;7.38,2.66,;1.85,2.56,;.82,1.41,)|

BDBM493208

FS(F)(F)(F)(F)c1ccc(cc1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:24.27,(-6.74,4.37,;-5.2,4.37,;-4.43,5.71,;-3.66,4.37,;-5.97,5.71,;-5.97,3.04,;-4.43,3.04,;-5.2,1.71,;-4.43,.37,;-2.89,.37,;-2.12,1.71,;-2.89,3.04,;-2.12,-.96,;-2.75,-2.37,;-1.6,-3.4,;-1.6,-4.94,;-.27,-5.71,;1.06,-4.94,;2.53,-5.41,;3.43,-4.17,;2.53,-2.92,;1.06,-3.4,;-.27,-2.63,;-.59,-1.12,;.5,-.03,;1.99,-.43,;3.08,.66,;2.68,2.15,;3.77,3.23,;5.25,2.84,;6.74,2.44,;1.19,2.54,;.1,1.45,)|

BDBM50527406

Fc1ccc(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1 |r,wU:22.24,wD:25.28,(4.15,-4.61,;4.92,-5.95,;6.47,-5.94,;7.24,-7.28,;6.46,-8.6,;7.24,-9.93,;8.78,-9.93,;9.55,-11.26,;8.78,-12.6,;11.09,-11.26,;11.86,-12.6,;11.24,-14,;12.38,-15.02,;12.38,-16.56,;13.71,-17.33,;15.04,-16.56,;16.52,-17.04,;17.43,-15.79,;16.52,-14.53,;15.04,-15.01,;13.7,-14.25,;13.38,-12.75,;14.41,-11.61,;13.94,-10.15,;14.97,-9,;16.48,-9.33,;17.52,-8.18,;19.02,-8.51,;20.53,-8.84,;16.95,-10.79,;15.93,-11.93,;4.93,-8.62,;4.16,-7.29,)|

BDBM505108

N#CCC1CCC(CC1)n1c(nc2cnc3[nH]ccc3c12)-c1c[nH]cn1 |(5.02,-6.52,;3.87,-5.49,;2.73,-4.46,;3.05,-2.96,;4.51,-2.48,;4.83,-.98,;3.69,.06,;2.23,-.42,;1.91,-1.93,;4.01,1.56,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;6.75,1.42,;8.16,2.04,;9.19,.9,;8.42,-.43,;6.91,-.11,)|

BDBM387819

N#CC[C@H]1CCC(CC1)n1c(nc2cnc3[nH]ccc3c12)-c1c[nH]cn1 |r,wU:3.2,(5.45,3.94,;3.94,4.26,;2.44,4.58,;1.41,3.44,;1.88,1.97,;.85,.83,;-.65,1.15,;-1.13,2.61,;-.1,3.76,;-1.68,0,;-3.22,.17,;-3.84,-1.24,;-2.7,-2.27,;-2.7,-3.81,;-1.36,-4.58,;-.03,-3.81,;1.43,-4.29,;2.34,-3.04,;1.43,-1.8,;-.03,-2.27,;-1.36,-1.5,;-3.99,1.5,;-5.45,1.97,;-5.45,3.51,;-3.99,3.99,;-3.08,2.74,)|

BDBM493085

N#CC[C@H]1CC[C@@H](CC1)n1c(Cc2ccn[nH]2)nc2cnc3[nH]ccc3c12 |r,wU:3.2,wD:6.9,(6.77,3.67,;5.28,4.07,;3.8,4.47,;2.71,3.38,;3.11,1.9,;2.02,.81,;.53,1.2,;.13,2.69,;1.22,3.78,;-.56,.12,;-2.09,.28,;-2.86,1.62,;-4.4,1.62,;-5.31,.37,;-6.77,.85,;-6.77,2.39,;-5.31,2.86,;-2.72,-1.12,;-1.58,-2.16,;-1.59,-3.7,;-.26,-4.47,;1.08,-3.71,;2.54,-4.19,;3.45,-2.95,;2.55,-1.7,;1.08,-2.17,;-.25,-1.39,)|

BDBM493101

N#CC[C@H]1CC[C@@H](CC1)n1c(Cc2cscn2)nc2cnc3[nH]ccc3c12 |r,wU:3.2,wD:6.9,(6.67,3.94,;5.17,4.26,;3.66,4.58,;2.63,3.44,;3.11,1.97,;2.08,.83,;.57,1.15,;.09,2.61,;1.12,3.76,;-.46,0,;-1.99,.17,;-2.76,1.5,;-4.3,1.5,;-5.21,2.74,;-6.67,2.27,;-6.67,.73,;-5.21,.25,;-2.62,-1.24,;-1.48,-2.27,;-1.48,-3.81,;-.14,-4.58,;1.19,-3.81,;2.66,-4.29,;3.56,-3.04,;2.66,-1.8,;1.19,-2.27,;-.14,-1.5,)|

BDBM493120

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1cc[nH]n1 |r,wU:3.2,wD:6.9,(5.63,3.94,;4.15,4.26,;2.64,4.58,;1.61,3.44,;2.09,1.97,;1.06,.83,;-.45,1.15,;-.93,2.61,;.1,3.76,;-1.48,0,;-3.01,.17,;-3.64,-1.24,;-2.49,-2.27,;-2.49,-3.81,;-1.16,-4.58,;.17,-3.81,;1.64,-4.29,;2.54,-3.04,;1.64,-1.8,;.17,-2.27,;-1.16,-1.5,;-3.78,1.5,;-5.31,1.66,;-5.63,3.17,;-4.3,3.94,;-3.16,2.91,)|

BDBM493157

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1ccc(cc1)C#N |r,wU:3.2,wD:6.9,(6.25,2.75,;4.77,3.11,;3.26,3.43,;2.23,2.29,;2.69,.83,;1.66,-.31,;.15,.01,;-.32,1.48,;.72,2.62,;-.88,-1.13,;-2.41,-.96,;-3.04,-2.36,;-1.9,-3.4,;-1.91,-4.94,;-.58,-5.71,;.76,-4.95,;2.22,-5.43,;3.13,-4.19,;2.23,-2.94,;.76,-3.41,;-.57,-2.63,;-3.18,.38,;-2.39,1.71,;-3.18,3.05,;-4.72,3.05,;-5.5,1.71,;-4.72,.38,;-5.48,4.38,;-6.25,5.71,)|

BDBM493176

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1ccc(nc1)C#N |r,wU:3.2,wD:6.9,(6.25,2.74,;4.76,3.14,;3.25,3.46,;2.22,2.31,;2.7,.85,;1.67,-.3,;.16,.02,;-.31,1.49,;.72,2.63,;-.87,-1.12,;-2.4,-.96,;-3.02,-2.37,;-1.88,-3.4,;-1.88,-4.94,;-.55,-5.71,;.79,-4.94,;2.25,-5.41,;3.16,-4.17,;2.25,-2.92,;.79,-3.4,;-.55,-2.63,;-3.17,.37,;-4.71,.37,;-5.48,1.71,;-4.71,3.04,;-3.17,3.04,;-2.4,1.71,;-5.48,4.37,;-6.25,5.71,)|

BDBM493075

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1cn[nH]n1 |r,wU:3.2,wD:6.9,(5.65,3.67,;4.16,4.07,;2.67,4.47,;1.59,3.38,;1.98,1.9,;.9,.81,;-.59,1.2,;-.99,2.69,;.1,3.78,;-1.68,.12,;-3.21,.28,;-3.84,-1.12,;-2.7,-2.16,;-2.71,-3.7,;-1.38,-4.47,;-.04,-3.71,;1.42,-4.19,;2.33,-2.95,;1.43,-1.7,;-.04,-2.17,;-1.37,-1.39,;-3.98,1.62,;-5.49,1.94,;-5.65,3.47,;-4.24,4.1,;-3.21,2.95,)|

BDBM493180

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1cncs1 |r,wU:3.2,wD:6.9,(5.63,3.86,;4.15,4.26,;2.64,4.58,;1.61,3.44,;2.09,1.97,;1.06,.83,;-.45,1.15,;-.93,2.61,;.1,3.76,;-1.48,0,;-3.01,.17,;-3.64,-1.24,;-2.49,-2.27,;-2.49,-3.81,;-1.16,-4.58,;.17,-3.81,;1.64,-4.29,;2.54,-3.04,;1.64,-1.8,;.17,-2.27,;-1.16,-1.5,;-3.78,1.5,;-3.16,2.91,;-4.3,3.94,;-5.63,3.17,;-5.31,1.66,)|

BDBM493233

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1cnn(Cc2cocn2)c1 |r,wU:3.2,wD:6.9,(8.26,3.67,;6.77,4.07,;5.29,4.47,;4.2,3.38,;4.6,1.89,;3.51,.81,;2.02,1.2,;1.62,2.69,;2.71,3.78,;.93,.12,;-.6,.28,;-1.23,-1.13,;-.08,-2.16,;-.08,-3.7,;1.25,-4.47,;2.58,-3.7,;4.05,-4.18,;4.95,-2.93,;4.05,-1.69,;2.58,-2.16,;1.25,-1.39,;-1.37,1.61,;-.75,3.02,;-1.89,4.05,;-3.22,3.28,;-4.56,4.05,;-5.89,3.28,;-7.36,3.75,;-8.26,2.51,;-7.36,1.26,;-5.89,1.74,;-2.9,1.77,)|

BDBM493070

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1cocn1 |r,wU:3.2,wD:6.9,(5.55,3.67,;4.06,4.07,;2.57,4.47,;1.48,3.38,;1.88,1.89,;.79,.81,;-.69,1.2,;-1.09,2.69,;-0,3.78,;-1.78,.12,;-3.31,.28,;-3.94,-1.13,;-2.8,-2.16,;-2.8,-3.7,;-1.46,-4.47,;-.13,-3.7,;1.34,-4.18,;2.24,-2.93,;1.34,-1.69,;-.13,-2.16,;-1.46,-1.39,;-4.08,1.61,;-5.55,2.09,;-5.55,3.63,;-4.08,4.1,;-3.18,2.86,)|

BDBM493068

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1nc[nH]n1 |r,wU:3.2,wD:6.9,(5.55,3.67,;4.06,4.07,;2.57,4.47,;1.48,3.38,;1.88,1.89,;.79,.81,;-.69,1.2,;-1.09,2.69,;-0,3.78,;-1.78,.12,;-3.31,.28,;-3.94,-1.13,;-2.8,-2.16,;-2.8,-3.7,;-1.46,-4.47,;-.13,-3.7,;1.34,-4.18,;2.24,-2.93,;1.34,-1.69,;-.13,-2.16,;-1.46,-1.39,;-4.08,1.61,;-3.18,2.86,;-4.08,4.1,;-5.55,3.63,;-5.55,2.09,)|

BDBM493116

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1ncc[nH]1 |r,wU:3.2,wD:6.9,(5.63,3.86,;4.15,4.26,;2.64,4.58,;1.61,3.44,;2.09,1.97,;1.06,.83,;-.45,1.15,;-.93,2.61,;.1,3.76,;-1.48,0,;-3.01,.17,;-3.64,-1.24,;-2.49,-2.27,;-2.49,-3.81,;-1.16,-4.58,;.17,-3.81,;1.64,-4.29,;2.54,-3.04,;1.64,-1.8,;.17,-2.27,;-1.16,-1.5,;-3.78,1.5,;-3.16,2.91,;-4.3,3.94,;-5.63,3.17,;-5.31,1.66,)|

BDBM493123

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)-c1nn[nH]n1 |r,wU:3.2,wD:6.9,(5.63,3.94,;4.15,4.26,;2.64,4.58,;1.61,3.44,;2.09,1.97,;1.06,.83,;-.45,1.15,;-.93,2.61,;.1,3.76,;-1.48,0,;-3.01,.17,;-3.64,-1.24,;-2.49,-2.27,;-2.49,-3.81,;-1.16,-4.58,;.17,-3.81,;1.64,-4.29,;2.54,-3.04,;1.64,-1.8,;.17,-2.27,;-1.16,-1.5,;-3.78,1.5,;-3.16,2.91,;-4.3,3.94,;-5.63,3.17,;-5.31,1.66,)|

BDBM493136

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)C1CCN(CC1)c1ccc(cc1)C#N |r,wU:3.2,wD:6.9,(7.4,.74,;5.92,1.14,;4.41,1.46,;3.38,.31,;3.86,-1.15,;2.82,-2.3,;1.32,-1.98,;.84,-.51,;1.87,.63,;.29,-3.12,;-1.24,-2.96,;-1.87,-4.37,;-.73,-5.4,;-.73,-6.94,;.61,-7.71,;1.94,-6.94,;3.41,-7.41,;4.31,-6.17,;3.41,-4.92,;1.94,-5.4,;.61,-4.63,;-2.01,-1.63,;-1.24,-.29,;-2.01,1.04,;-3.55,1.04,;-4.32,-.29,;-3.55,-1.63,;-4.32,2.37,;-3.55,3.71,;-4.32,5.04,;-5.86,5.04,;-6.63,3.71,;-5.86,2.37,;-6.63,6.37,;-7.4,7.71,)|

BDBM493224

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)C1CNC1 |r,wU:3.2,wD:6.9,(5.45,3.9,;3.96,4.26,;2.46,4.58,;1.43,3.44,;1.9,1.97,;.87,.83,;-.63,1.15,;-1.11,2.61,;-.08,3.76,;-1.66,0,;-3.19,.17,;-3.82,-1.24,;-2.68,-2.27,;-2.68,-3.81,;-1.34,-4.58,;-.01,-3.81,;1.46,-4.29,;2.36,-3.04,;1.46,-1.8,;-.01,-2.27,;-1.34,-1.5,;-3.96,1.5,;-3.57,2.99,;-5.05,3.39,;-5.45,1.9,)|

BDBM493205

N#CC[C@H]1CC[C@@H](CC1)n1c(nc2cnc3[nH]ccc3c12)C1NC(=NO1)C1CC1 |r,wU:3.2,wD:6.9,c:27,(7.15,3.34,;5.67,3.74,;4.18,4.14,;3.09,3.05,;3.49,1.56,;2.4,.47,;.91,.87,;.51,2.36,;1.6,3.45,;-.18,-.22,;-1.71,-.06,;-2.34,-1.46,;-1.19,-2.49,;-1.19,-4.03,;.14,-4.8,;1.48,-4.03,;2.94,-4.51,;3.85,-3.26,;2.94,-2.02,;1.48,-2.49,;.14,-1.72,;-2.48,1.28,;-4.01,1.44,;-4.33,2.94,;-3,3.71,;-1.85,2.68,;-5.67,3.71,;-6.75,4.8,;-7.15,3.32,)|

BDBM493221

N=C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C12CC3CC(CC(C3)C1)C2 |r,wU:19.22,wD:16.18,TLB:32:27:34:33.31.30,32:31:34:27.28.26,28:29:33:27.32.26,THB:28:27:33:34.29.30,(-3.39,4.32,;-3.79,2.83,;-3.02,1.5,;-1.48,1.5,;-.71,.17,;-1.34,-1.24,;-.19,-2.27,;-.19,-3.81,;1.14,-4.58,;2.47,-3.81,;3.94,-4.29,;4.84,-3.04,;3.94,-1.8,;2.47,-2.27,;1.14,-1.5,;.82,0,;1.85,1.15,;3.36,.83,;4.39,1.97,;3.91,3.44,;4.94,4.58,;6.45,4.26,;7.93,3.9,;2.4,3.76,;1.37,2.61,;-5.28,2.43,;-6.59,1.95,;-7.93,2.63,;-7.93,3.91,;-6.58,4.5,;-5.77,3.62,;-5.91,1.7,;-7.54,1.45,;-4.65,1.64,;-5.16,3.97,)|

BDBM493090

N=C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccc1 |r,wU:19.22,wD:16.18,(-2.79,4.17,;-3.56,2.83,;-2.79,1.5,;-1.25,1.5,;-.48,.17,;-1.11,-1.24,;.04,-2.27,;.04,-3.81,;1.37,-4.58,;2.7,-3.81,;4.17,-4.29,;5.07,-3.04,;4.17,-1.8,;2.7,-2.27,;1.37,-1.5,;1.05,0,;2.08,1.15,;3.59,.83,;4.62,1.97,;4.14,3.44,;5.17,4.58,;6.68,4.26,;8.18,3.94,;2.63,3.76,;1.6,2.61,;-5.1,2.83,;-5.87,4.17,;-7.41,4.17,;-8.18,2.83,;-7.41,1.5,;-5.87,1.5,)|

BDBM493114

NC(=O)C12CCC(CC1)(C2)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:29.34,wD:26.30,(-1.24,5.71,;-2.78,5.71,;-3.55,7.04,;-3.55,4.37,;-2.78,3.04,;-3.55,1.71,;-5.09,1.71,;-5.86,3.04,;-5.09,4.37,;-3.55,2.83,;-5.86,.37,;-5.09,-.96,;-5.86,-2.29,;-3.55,-.96,;-2.78,-2.29,;-3.41,-3.7,;-2.27,-4.73,;-2.27,-6.27,;-.93,-7.04,;.4,-6.27,;1.87,-6.75,;2.77,-5.5,;1.87,-4.26,;.4,-4.73,;-.93,-3.96,;-1.25,-2.46,;-.22,-1.31,;1.28,-1.63,;2.32,-.49,;1.84,.98,;2.87,2.12,;4.38,1.8,;5.86,1.4,;.33,1.3,;-.7,.15,)|

BDBM50527409

NC(=O)C12CCC(CC1)(CC2)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:30.35,(51.54,-6.32,;52.99,-6.72,;53.36,-8.17,;54.07,-5.78,;55.42,-4.48,;56.49,-4.98,;55.4,-5.91,;55.39,-7.27,;54.08,-7.23,;53.78,-4.37,;52.64,-4.97,;56.73,-6.67,;56.73,-8.21,;55.39,-8.99,;58.06,-8.99,;58.06,-10.53,;56.81,-11.41,;57.26,-12.87,;56.46,-14.2,;57.23,-15.55,;58.77,-15.57,;59.8,-16.73,;61.22,-16.11,;61.08,-14.57,;59.56,-14.23,;58.8,-12.89,;59.29,-11.44,;60.76,-10.98,;61.09,-9.48,;62.57,-9.03,;63.71,-10.07,;65.18,-9.62,;66.31,-10.67,;67.44,-11.72,;63.36,-11.57,;61.9,-12.03,)|

BDBM493289

NC(=O)Cc1nc2cnc3[nH]ccc3c2n1C12CCC(CC#N)(CC1)CC2

BDBM493281

NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:19.22,wD:16.18,(-3.33,2.79,;-2.56,1.46,;-1.02,1.46,;-3.33,.12,;-2.56,-1.21,;-3.19,-2.62,;-2.04,-3.65,;-2.04,-5.19,;-.71,-5.96,;.63,-5.19,;2.09,-5.66,;3,-4.42,;2.09,-3.17,;.63,-3.65,;-.71,-2.88,;-1.03,-1.37,;.06,-.28,;1.55,-.68,;2.64,.41,;2.24,1.89,;3.33,2.98,;2.93,4.47,;2.53,5.96,;.75,2.29,;-.34,1.2,)|

BDBM493100

NC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:20.23,wD:17.19,(-6.64,2.83,;-5.1,2.83,;-4.33,4.17,;-4.33,1.5,;-2.79,1.5,;-2.02,.17,;-2.65,-1.24,;-1.5,-2.27,;-1.5,-3.81,;-.17,-4.58,;1.16,-3.81,;2.63,-4.29,;3.53,-3.04,;2.63,-1.8,;1.16,-2.27,;-.17,-1.5,;-.49,0,;.54,1.15,;2.05,.83,;3.08,1.97,;2.6,3.44,;3.63,4.58,;5.14,4.26,;6.64,3.94,;1.09,3.76,;.06,2.61,)|

BDBM493263

NCCOCCOCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:28.31,wD:25.27,(-11.71,.83,;-10.22,.44,;-9.13,1.52,;-7.64,1.13,;-6.55,2.21,;-5.07,1.82,;-3.98,2.91,;-2.49,2.51,;-1.4,3.6,;.09,3.2,;.72,1.8,;-.17,.54,;2.26,1.65,;2.85,.28,;2.22,-1.13,;3.36,-2.16,;3.36,-3.7,;4.7,-4.47,;6.03,-3.7,;7.5,-4.18,;8.4,-2.93,;7.5,-1.69,;6.03,-2.16,;4.7,-1.39,;4.38,.12,;5.47,1.2,;6.95,.81,;8.04,1.89,;7.64,3.38,;8.73,4.47,;10.22,4.07,;11.71,3.67,;6.16,3.78,;5.07,2.69,)|

BDBM493217

N\C(=N/OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C12CC3CC(CC(C3)C1)C2 |r,wU:20.23,wD:17.19,TLB:33:32:35:29.28.27,33:28:35:32.34.31,THB:34:32:29:35.26.27,34:26:29:32.33.31,1:26:29:32.33.31,(-4.63,.53,;-3.86,1.87,;-2.32,1.87,;-1.55,.53,;-.01,.53,;.76,-.8,;.13,-2.21,;1.28,-3.24,;1.28,-4.78,;2.61,-5.55,;3.94,-4.78,;5.41,-5.25,;6.31,-4.01,;5.41,-2.76,;3.94,-3.24,;2.61,-2.47,;2.29,-.96,;3.32,.18,;4.65,-.6,;5.99,.17,;6,1.71,;7.33,2.47,;7.33,4.01,;7.33,5.55,;4.67,2.48,;3.33,1.72,;-4.63,3.2,;-5.24,4.93,;-6.33,5.42,;-4.82,5.5,;-4.31,4.05,;-5.32,3.08,;-6.83,3.17,;-7.33,4.34,;-5.47,2.25,;-3.22,3.21,)|

BDBM493216

N\C(=N/OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C1CC1 |r,wU:20.23,wD:17.19,(-6.35,1.5,;-5.58,.17,;-4.04,.17,;-3.27,1.5,;-1.73,1.5,;-.96,.17,;-1.59,-1.24,;-.44,-2.27,;-.44,-3.81,;.89,-4.58,;2.22,-3.81,;3.69,-4.29,;4.59,-3.04,;3.69,-1.8,;2.22,-2.27,;.89,-1.5,;.57,0,;1.6,1.15,;3.11,.83,;4.14,1.97,;3.66,3.44,;4.69,4.58,;6.2,4.26,;7.69,3.9,;2.15,3.76,;1.12,2.61,;-6.35,-1.17,;-7.69,-1.94,;-6.35,-2.71,)|

BDBM493185

N\C(=N/OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccc1 |r,wU:20.23,wD:17.19,(-5.97,.37,;-5.2,1.71,;-3.66,1.71,;-2.89,.37,;-1.35,.37,;-.58,-.96,;-1.21,-2.37,;-.06,-3.4,;-.06,-4.94,;1.27,-5.71,;2.6,-4.94,;4.07,-5.41,;4.97,-4.17,;4.07,-2.92,;2.6,-3.4,;1.27,-2.63,;.95,-1.12,;2.04,-.03,;3.53,-.43,;4.62,.66,;4.22,2.15,;5.31,3.23,;6.79,2.84,;8.28,2.44,;2.73,2.54,;1.64,1.45,;-5.97,3.04,;-5.2,4.37,;-5.97,5.71,;-7.51,5.71,;-8.28,4.37,;-7.51,3.04,)|

BDBM493173

N\C(CC1CC1)=N/OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.28,wD:21.24,(-7.02,1.5,;-6.25,.17,;-7.02,-1.17,;-6.25,-2.5,;-6.25,-4.04,;-4.91,-3.27,;-4.71,.17,;-3.94,1.5,;-2.4,1.5,;-1.63,.17,;-2.25,-1.24,;-1.11,-2.27,;-1.11,-3.81,;.22,-4.58,;1.56,-3.81,;3.02,-4.29,;3.93,-3.04,;3.02,-1.8,;1.56,-2.27,;.22,-1.5,;-.1,0,;.93,1.15,;2.44,.83,;3.47,1.97,;2.99,3.44,;4.02,4.58,;5.53,4.26,;7.02,3.86,;1.49,3.76,;.46,2.61,)|

BDBM493218

N\C(CN1CCCCC1)=N/OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:24.27,(-5.98,-.29,;-5.21,1.04,;-5.98,2.37,;-5.21,3.71,;-3.67,3.71,;-2.9,5.04,;-3.67,6.37,;-5.21,6.37,;-5.98,5.04,;-3.67,1.04,;-2.9,-.29,;-1.36,-.29,;-.59,-1.63,;-1.22,-3.03,;-.08,-4.06,;-.08,-5.6,;1.26,-6.37,;2.59,-5.6,;4.06,-6.08,;4.96,-4.83,;4.06,-3.59,;2.59,-4.06,;1.26,-3.29,;.94,-1.79,;1.97,-.64,;3.3,-1.42,;4.64,-.66,;4.65,.88,;5.98,1.64,;5.98,3.18,;5.98,4.72,;3.32,1.66,;1.98,.9,)|

BDBM493111

Nc1ncc(cn1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.26,wD:19.22,(-5.86,5.04,;-5.09,3.71,;-3.55,3.71,;-2.78,2.37,;-3.55,1.04,;-5.09,1.04,;-5.86,2.37,;-2.78,-.29,;-3.41,-1.7,;-2.27,-2.73,;-2.27,-4.27,;-.93,-5.04,;.4,-4.27,;1.87,-4.75,;2.77,-3.5,;1.87,-2.26,;.4,-2.73,;-.93,-1.96,;-1.25,-.45,;-.22,.69,;1.28,.37,;2.32,1.51,;1.84,2.98,;2.87,4.12,;4.38,3.8,;5.86,3.4,;.33,3.3,;-.7,2.15,)|

BDBM493113

Nc1nccc(n1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.26,wD:19.22,(-6.63,2.83,;-5.09,2.83,;-4.32,4.17,;-2.78,4.17,;-2.01,2.83,;-2.78,1.5,;-4.32,1.5,;-2.01,.17,;-2.64,-1.24,;-1.5,-2.27,;-1.5,-3.81,;-.16,-4.58,;1.17,-3.81,;2.64,-4.29,;3.54,-3.04,;2.64,-1.8,;1.17,-2.27,;-.16,-1.5,;-.48,0,;.55,1.15,;2.05,.83,;3.09,1.97,;2.61,3.44,;3.64,4.58,;5.15,4.26,;6.63,3.86,;1.1,3.76,;.07,2.61,)|

BDBM493256

Nc1ncccc1-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.26,wD:19.22,(-5.97,.28,;-5.2,1.61,;-5.97,2.94,;-5.2,4.28,;-3.66,4.28,;-2.89,2.94,;-3.66,1.61,;-2.89,.28,;-3.52,-1.13,;-2.37,-2.16,;-2.37,-3.7,;-1.04,-4.47,;.29,-3.7,;1.76,-4.18,;2.66,-2.93,;1.76,-1.69,;.29,-2.16,;-1.04,-1.39,;-1.36,.12,;-.27,1.2,;1.22,.81,;2.31,1.89,;1.91,3.38,;3,4.47,;4.48,4.07,;5.97,3.67,;.42,3.78,;-.67,2.69,)|

BDBM493225

O=C(CC#N)N1CC(C1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.28,wD:21.24,(-3.33,4.65,;-4.1,3.32,;-5.64,3.32,;-6.41,4.65,;-7.18,5.98,;-3.33,1.98,;-1.84,1.58,;-2.24,.1,;-3.73,.5,;-1.47,-1.24,;-2.1,-2.64,;-.95,-3.67,;-.95,-5.21,;.38,-5.98,;1.72,-5.21,;3.18,-5.69,;4.09,-4.44,;3.18,-3.2,;1.72,-3.67,;.38,-2.9,;.06,-1.4,;1.09,-.25,;2.6,-.57,;3.63,.57,;3.15,2.04,;4.18,3.18,;5.69,2.86,;7.18,2.5,;1.65,2.36,;.62,1.21,)|

BDBM50527408

O=C(CC1CC1)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:20.23,wD:23.27,(54.26,-42.75,;53.5,-44.08,;51.96,-44.08,;51.18,-42.75,;51.17,-41.21,;49.84,-41.99,;54.27,-45.41,;55.81,-45.41,;56.58,-46.75,;55.96,-48.15,;57.1,-49.17,;57.1,-50.71,;58.43,-51.48,;59.76,-50.71,;61.24,-51.19,;62.15,-49.94,;61.24,-48.68,;59.76,-49.16,;58.42,-48.4,;58.1,-46.9,;59.13,-45.76,;58.66,-44.3,;59.69,-43.15,;61.2,-43.48,;62.23,-42.33,;63.74,-42.66,;65.25,-42.99,;61.67,-44.94,;60.65,-46.08,)|

BDBM493222

O=C(CCC#N)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,wD:20.22,(-3.03,4.32,;-3.43,2.83,;-4.92,2.43,;-5.32,.95,;-6.81,.55,;-8.29,.15,;-2.66,1.5,;-1.12,1.5,;-.35,.17,;-.98,-1.24,;.17,-2.27,;.17,-3.81,;1.5,-4.58,;2.83,-3.81,;4.3,-4.29,;5.2,-3.04,;4.3,-1.8,;2.83,-2.27,;1.5,-1.5,;1.18,0,;2.21,1.15,;3.72,.83,;4.75,1.97,;4.27,3.44,;5.3,4.58,;6.81,4.26,;8.29,3.9,;2.76,3.76,;1.73,2.61,)|

BDBM505112

O=C(Cc1nc2cnc3[nH]ccc3c2n1C1(CC#N)CCCCC1)NCC1CCOCC1

BDBM493288

O=C(Cc1nc2cnc3[nH]ccc3c2n1C12CCC(CC#N)(CC1)CC2)N1CCCCC1

BDBM493291

O=C(Cc1nc2cnc3[nH]ccc3c2n1C12CCC(CC#N)(CC1)CC2)NCC1CCCCC1

BDBM493290

O=C(Cc1nc2cnc3[nH]ccc3c2n1C12CCC(CC#N)(CC1)CC2)Nc1ccccc1

BDBM505116

O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NC12CCC(CC#N)(CC1)C2 |(8.08,3.73,;8.08,2.19,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;4.83,-.98,;4.51,-2.48,;3.05,-2.96,;2.73,-4.46,;1.26,-4.94,;-.2,-5.42,;1.91,-1.93,;2.23,-.42,;9.42,1.42,;10.75,2.19,;10.75,3.73,;12.09,4.5,;13.42,3.73,;14.75,4.5,;16.09,3.73,;17.42,2.96,;13.42,2.19,;12.09,1.42,;12.28,2.62,)|

BDBM505111

O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NC1CCOCC1 |(8.08,3.73,;8.08,2.19,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;9.42,1.42,;9.42,-.12,;10.75,-.89,;10.75,-2.43,;9.42,-3.2,;8.08,-2.43,;8.08,-.89,)|

BDBM505109

O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NCC1CC1 |(8.08,3.73,;8.08,2.19,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;9.42,1.42,;10.75,2.19,;12.09,1.42,;13.63,1.42,;12.86,.08,)|

BDBM505110

O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NCCC#N |(2.71,-11.42,;2.71,-9.88,;4.05,-9.11,;5.38,-9.88,;5.54,-11.41,;7.05,-11.73,;7.82,-13.06,;9.36,-13.06,;10.13,-11.73,;11.63,-11.41,;11.8,-9.88,;10.39,-9.25,;9.36,-10.39,;7.82,-10.39,;6.79,-9.25,;7.11,-7.74,;5.96,-6.71,;6.28,-5.21,;7.75,-4.73,;8.07,-3.22,;9.53,-2.75,;11,-2.27,;8.89,-5.76,;8.57,-7.27,;1.38,-9.11,;.05,-9.88,;-1.29,-9.11,;-2.62,-9.88,;-3.96,-10.65,)|

BDBM505117

O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)Nc1cc[nH]n1 |(8.08,3.73,;8.08,2.19,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;9.42,1.42,;9.42,-.12,;8.17,-1.03,;8.65,-2.49,;10.19,-2.49,;10.66,-1.03,)|

BDBM493166

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N1CCC(CC1)C#N |r,wU:18.21,wD:15.17,(-4.32,-1.63,;-3.55,-.29,;-2.01,-.29,;-1.24,-1.63,;-1.87,-3.03,;-.73,-4.06,;-.73,-5.6,;.61,-6.37,;1.94,-5.6,;3.41,-6.08,;4.31,-4.83,;3.41,-3.59,;1.94,-4.06,;.61,-3.29,;.29,-1.79,;1.32,-.64,;2.82,-.96,;3.86,.18,;3.38,1.64,;4.41,2.79,;5.92,2.47,;7.4,2.07,;1.87,1.97,;.84,.82,;-4.32,1.04,;-3.55,2.37,;-4.32,3.71,;-5.86,3.71,;-6.63,2.37,;-5.86,1.04,;-6.63,5.04,;-7.4,6.37,)|

BDBM50527405

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N1CCC(CC1)N1CCOCC1 |r,wU:15.17,wD:18.21,(59.72,-29.37,;60.49,-28.03,;62.03,-28.03,;62.8,-29.36,;62.18,-30.76,;63.32,-31.78,;63.32,-33.33,;64.65,-34.1,;65.98,-33.33,;67.46,-33.81,;68.37,-32.55,;67.46,-31.3,;65.98,-31.78,;64.64,-31.02,;64.32,-29.52,;65.35,-28.37,;64.88,-26.92,;65.91,-25.77,;67.42,-26.09,;68.45,-24.95,;69.96,-25.28,;71.47,-25.61,;67.89,-27.56,;66.86,-28.7,;59.72,-26.7,;60.49,-25.37,;59.73,-24.04,;58.19,-24.03,;57.41,-25.37,;58.18,-26.71,;57.42,-22.7,;58.2,-21.37,;57.43,-20.04,;55.89,-20.03,;55.12,-21.36,;55.88,-22.7,)|

BDBM493147

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N1CCC(Cc2ccccc2)CC1 |r,wU:18.21,wD:15.17,(-2.4,-1.63,;-1.63,-.29,;-.09,-.29,;.68,-1.63,;.06,-3.03,;1.2,-4.06,;1.2,-5.6,;2.53,-6.37,;3.87,-5.6,;5.33,-6.08,;6.24,-4.83,;5.33,-3.59,;3.87,-4.06,;2.53,-3.29,;2.21,-1.79,;3.24,-.64,;4.75,-.96,;5.78,.18,;5.3,1.64,;6.33,2.79,;7.84,2.47,;9.33,2.07,;3.8,1.97,;2.77,.82,;-2.4,1.04,;-1.63,2.37,;-2.4,3.71,;-3.94,3.71,;-4.71,5.04,;-6.25,5.04,;-7.02,6.37,;-8.56,6.37,;-9.33,5.04,;-8.56,3.71,;-7.02,3.71,;-4.71,2.37,;-3.94,1.04,)|

BDBM493109

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N1CCCC1 |r,wU:18.21,wD:15.17,(-4.94,-.18,;-4.17,1.15,;-2.63,1.15,;-1.86,-.18,;-2.48,-1.59,;-1.34,-2.62,;-1.34,-4.16,;-.01,-4.93,;1.33,-4.16,;2.79,-4.63,;3.7,-3.39,;2.79,-2.14,;1.33,-2.62,;-.01,-1.85,;-.33,-.34,;.7,.8,;2.21,.48,;3.24,1.63,;2.77,3.09,;3.8,4.24,;5.3,3.92,;6.79,3.52,;1.26,3.41,;.23,2.27,;-4.94,2.49,;-4.31,3.9,;-5.46,4.93,;-6.79,4.16,;-6.47,2.65,)|

BDBM493150

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N1CCCCC1 |r,wU:18.21,wD:15.17,(.11,1.47,;-1.43,1.57,;-2.28,.29,;-1.6,-1.09,;-2.32,-2.45,;-1.25,-3.56,;-1.35,-5.09,;-.07,-5.95,;1.32,-5.27,;2.75,-5.84,;3.73,-4.66,;2.91,-3.35,;1.42,-3.73,;.14,-2.88,;-.09,-1.35,;1.02,-.28,;2.5,-.7,;3.6,.38,;3.22,1.87,;4.33,2.95,;3.95,4.44,;3.65,5.95,;1.74,2.29,;.64,1.22,;-2.11,2.95,;-1.25,4.23,;-1.93,5.61,;-3.47,5.71,;-4.33,4.43,;-3.65,3.05,)|

BDBM493127

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N1CCS(=O)(=O)CC1 |r,wU:18.21,wD:15.17,(-4.35,-1.06,;-3.58,.27,;-2.04,.27,;-1.27,-1.06,;-1.9,-2.47,;-.75,-3.5,;-.75,-5.04,;.58,-5.81,;1.92,-5.04,;3.38,-5.52,;4.29,-4.27,;3.38,-3.03,;1.92,-3.5,;.58,-2.73,;.26,-1.22,;1.29,-.08,;2.8,-.4,;3.83,.74,;3.35,2.21,;4.38,3.35,;5.89,3.03,;7.38,2.72,;1.85,2.53,;.82,1.38,;-4.35,1.6,;-3.58,2.94,;-4.35,4.27,;-5.89,4.27,;-7.38,4.67,;-5.89,5.81,;-6.66,2.94,;-5.89,1.6,)|

BDBM493092

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC12CC3CC(CC(C3)C1)C2 |r,wU:18.21,wD:15.17,TLB:34:25:32:29.28.30,THB:30:29:26:32.31.33,30:31:26:34.29.28,24:25:32:29.28.30,34:29:32:26.25.33,(-5.52,-1.27,;-4.75,.07,;-3.21,.07,;-2.44,-1.27,;-3.06,-2.67,;-1.92,-3.7,;-1.92,-5.24,;-.58,-6.01,;.75,-5.24,;2.21,-5.72,;3.12,-4.47,;2.21,-3.23,;.75,-3.7,;-.58,-2.93,;-.9,-1.43,;.13,-.28,;1.63,-.6,;2.66,.54,;2.19,2.01,;3.22,3.15,;4.72,2.83,;6.23,2.51,;.68,2.33,;-.35,1.18,;-5.52,1.4,;-4.75,2.73,;-6.23,3.14,;-6.23,4.68,;-5.16,3.55,;-3.67,3.14,;-2.88,4.53,;-3.97,5.62,;-5.46,6.01,;-3.98,4.07,;-3.67,1.63,)|

BDBM387827

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC12CCC(CC#N)(CC1)C2 |r,wU:18.21,wD:15.17,(-5.87,-1.63,;-5.1,-.29,;-3.56,-.29,;-2.79,-1.63,;-3.42,-3.03,;-2.27,-4.06,;-2.27,-5.6,;-.94,-6.37,;.39,-5.6,;1.86,-6.08,;2.76,-4.83,;1.86,-3.59,;.39,-4.06,;-.94,-3.29,;-1.26,-1.79,;-.23,-.64,;1.28,-.96,;2.31,.18,;1.83,1.64,;2.86,2.79,;4.37,2.47,;5.87,2.15,;.32,1.97,;-.71,.82,;-5.87,1.04,;-5.1,2.37,;-3.56,2.37,;-2.79,3.71,;-3.56,5.04,;-2.79,6.37,;-1.25,6.37,;.29,6.37,;-5.1,5.04,;-5.87,3.71,;-4.7,3.86,)|

BDBM493083

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC12CCC(CC1)(C2)C#N |r,wU:18.21,wD:15.17,(-5.97,-2.29,;-5.2,-.96,;-3.66,-.96,;-2.89,-2.29,;-3.52,-3.69,;-2.38,-4.73,;-2.39,-6.27,;-1.06,-7.05,;.28,-6.28,;1.74,-6.76,;2.65,-5.52,;1.75,-4.27,;.28,-4.74,;-1.05,-3.97,;-1.36,-2.46,;-.27,-1.37,;1.22,-1.77,;2.31,-.68,;1.91,.81,;3,1.9,;4.48,1.5,;5.97,1.1,;.42,1.21,;-.67,.12,;-5.97,.38,;-5.2,1.71,;-3.66,1.71,;-2.89,3.04,;-3.66,4.38,;-5.2,4.38,;-5.97,3.04,;-4.79,3.26,;-2.89,5.71,;-2.12,7.05,)|

BDBM493138

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC1CC2CCC1C2 |r,wU:18.21,wD:15.17,THB:24:25:28.29:31,(-3.25,.17,;-2.48,1.5,;-.94,1.5,;-.17,.17,;-.79,-1.24,;.35,-2.27,;.35,-3.81,;1.69,-4.58,;3.02,-3.81,;4.48,-4.29,;5.39,-3.04,;4.48,-1.8,;3.02,-2.27,;1.69,-1.5,;1.37,0,;2.4,1.15,;3.9,.83,;4.93,1.97,;4.46,3.44,;5.49,4.58,;6.99,4.26,;8.48,3.86,;2.95,3.76,;1.92,2.61,;-3.25,2.83,;-4.73,2.43,;-5.51,1.1,;-6.99,1.5,;-8.48,1.1,;-7.71,2.43,;-6.22,2.83,;-6.99,4.17,)|

BDBM493088

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC1CCCCC1 |r,wU:18.21,wD:15.17,(-3.66,2.95,;-2.89,1.62,;-1.35,1.62,;-.58,.28,;-1.21,-1.12,;-.07,-2.16,;-.08,-3.7,;1.25,-4.47,;2.59,-3.71,;4.05,-4.19,;4.96,-2.95,;4.06,-1.7,;2.59,-2.17,;1.26,-1.39,;.95,.12,;2.04,1.2,;3.53,.81,;4.62,1.9,;4.22,3.38,;5.31,4.47,;6.79,4.07,;8.28,3.67,;2.73,3.78,;1.64,2.69,;-3.66,.28,;-5.2,.28,;-5.97,1.62,;-7.51,1.62,;-8.28,.28,;-7.51,-1.05,;-5.97,-1.05,)|

BDBM387822

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,.17,;-2.79,1.5,;-1.25,1.5,;-.48,.17,;-1.11,-1.24,;.04,-2.27,;.04,-3.81,;1.37,-4.58,;2.7,-3.81,;4.17,-4.29,;5.07,-3.04,;4.17,-1.8,;2.7,-2.27,;1.37,-1.5,;1.05,0,;2.08,1.15,;3.59,.83,;4.62,1.97,;4.14,3.44,;5.17,4.58,;6.68,4.26,;8.18,3.94,;2.63,3.76,;1.6,2.61,;-3.56,2.83,;-5.1,2.83,;-5.87,4.17,;-7.41,4.17,;-8.18,2.83,;-7.41,1.5,;-5.87,1.5,)|

BDBM493143

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC1CCSCC1 |r,wU:18.21,wD:15.17,(-3.55,.17,;-2.78,1.5,;-1.24,1.5,;-.47,.17,;-1.1,-1.24,;.04,-2.27,;.04,-3.81,;1.38,-4.58,;2.71,-3.81,;4.18,-4.29,;5.08,-3.04,;4.18,-1.8,;2.71,-2.27,;1.38,-1.5,;1.06,0,;2.09,1.15,;3.59,.83,;4.63,1.97,;4.15,3.44,;5.18,4.58,;6.69,4.26,;8.17,3.86,;2.64,3.76,;1.61,2.61,;-3.55,2.83,;-5.09,2.83,;-5.86,4.17,;-7.4,4.17,;-8.17,2.83,;-7.4,1.5,;-5.86,1.5,)|

BDBM493278

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC12CC3CC(CC(C3)C1)C2 |r,wU:18.21,wD:15.17,TLB:25:26:29:33.32.31,THB:34:26:29:33.32.31,34:32:29:27.26.35,25:26:29.28.33:31,27:28:26.35.34:31,27:26:29.28.33:31,(-3.39,-.62,;-2.62,.71,;-1.08,.71,;-.31,-.62,;-.94,-2.03,;.2,-3.06,;.2,-4.6,;1.54,-5.37,;2.87,-4.6,;4.34,-5.07,;5.24,-3.83,;4.34,-2.58,;2.87,-3.06,;1.54,-2.29,;1.22,-.78,;2.31,.31,;3.79,-.09,;4.88,1,;4.48,2.49,;5.57,3.58,;7.06,3.18,;8.55,2.78,;3,2.88,;1.91,1.8,;-3.39,2.05,;-4.48,3.14,;-5.97,2.74,;-5.97,4.28,;-7.06,5.37,;-8.55,4.97,;-8.55,3.43,;-7.87,1.4,;-6.65,2.17,;-6.66,3.88,;-5.2,1.4,;-7.46,2.34,)|

BDBM387820

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CC1 |r,wU:18.21,wD:15.17,(-5.21,-1.06,;-4.44,.27,;-2.9,.27,;-2.13,-1.06,;-2.75,-2.47,;-1.61,-3.5,;-1.61,-5.04,;-.27,-5.81,;1.06,-5.04,;2.52,-5.52,;3.43,-4.27,;2.52,-3.03,;1.06,-3.5,;-.27,-2.73,;-.59,-1.22,;.44,-.08,;1.94,-.4,;2.97,.74,;2.5,2.21,;3.53,3.35,;5.03,3.03,;6.54,2.72,;.99,2.53,;-.04,1.38,;-5.21,1.6,;-4.44,2.94,;-5.21,4.27,;-5.21,5.81,;-6.54,5.04,)|

BDBM493129

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CCCCC1 |r,wU:18.21,wD:15.17,(-3.55,2.83,;-2.78,1.5,;-1.24,1.5,;-.47,.17,;-1.1,-1.24,;.04,-2.27,;.04,-3.81,;1.38,-4.58,;2.71,-3.81,;4.18,-4.29,;5.08,-3.04,;4.18,-1.8,;2.71,-2.27,;1.38,-1.5,;1.06,0,;2.09,1.15,;3.59,.83,;4.63,1.97,;4.15,3.44,;5.18,4.58,;6.69,4.26,;8.17,3.94,;2.64,3.76,;1.61,2.61,;-3.55,.17,;-5.09,.17,;-5.86,-1.17,;-7.4,-1.17,;-8.17,-2.5,;-7.4,-3.84,;-5.86,-3.84,;-5.09,-2.5,)|

BDBM387823

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,-.96,;-2.79,.37,;-1.25,.37,;-.48,-.96,;-1.11,-2.37,;.04,-3.4,;.04,-4.94,;1.37,-5.71,;2.7,-4.94,;4.17,-5.41,;5.07,-4.17,;4.17,-2.92,;2.7,-3.4,;1.37,-2.63,;1.05,-1.12,;2.08,.02,;3.59,-.3,;4.62,.85,;4.14,2.31,;5.17,3.46,;6.68,3.14,;8.18,2.82,;2.63,2.63,;1.6,1.49,;-3.56,1.71,;-5.1,1.71,;-5.87,3.04,;-5.1,4.37,;-5.87,5.71,;-7.41,5.71,;-8.18,4.37,;-7.41,3.04,)|

BDBM387821

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCC#N |r,wU:18.21,wD:15.17,(-3.18,.17,;-2.41,1.5,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-3.18,2.83,;-4.72,2.83,;-5.49,4.17,;-7.03,4.17,;-8.57,4.17,)|

BDBM493103

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCOc1ccncc1 |r,wU:18.21,wD:15.17,(-2.41,-1.63,;-1.64,-.29,;-.1,-.29,;.67,-1.63,;.05,-3.03,;1.19,-4.06,;1.19,-5.6,;2.52,-6.37,;3.86,-5.6,;5.32,-6.08,;6.23,-4.83,;5.32,-3.59,;3.86,-4.06,;2.52,-3.29,;2.2,-1.79,;3.23,-.64,;4.74,-.96,;5.77,.18,;5.29,1.64,;6.33,2.79,;7.83,2.47,;9.34,2.15,;3.79,1.97,;2.76,.82,;-2.41,1.04,;-3.95,1.04,;-4.72,2.37,;-6.26,2.37,;-7.03,3.71,;-6.26,5.04,;-7.03,6.37,;-8.57,6.37,;-9.34,5.04,;-8.57,3.71,)|

BDBM493099

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCc1ccc(cc1)C#N |r,wU:18.21,wD:15.17,(-3.18,-2.29,;-2.41,-.96,;-.87,-.96,;-.1,-2.29,;-.72,-3.7,;.42,-4.73,;.42,-6.27,;1.75,-7.04,;3.09,-6.27,;4.55,-6.75,;5.46,-5.5,;4.55,-4.26,;3.09,-4.73,;1.75,-3.96,;1.43,-2.46,;2.46,-1.31,;3.97,-1.63,;5,-.49,;4.52,.98,;5.56,2.12,;7.06,1.8,;8.57,1.48,;3.02,1.3,;1.99,.15,;-3.18,.37,;-4.72,.37,;-5.49,1.71,;-4.72,3.04,;-5.49,4.37,;-7.03,4.37,;-7.8,3.04,;-7.03,1.71,;-7.8,5.71,;-8.57,7.04,)|

BDBM493108

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCc1ccccc1 |r,wU:18.21,wD:15.17,(-3.55,-.96,;-2.78,.37,;-1.24,.37,;-.47,-.96,;-1.1,-2.37,;.04,-3.4,;.04,-4.94,;1.38,-5.71,;2.71,-4.94,;4.18,-5.41,;5.08,-4.17,;4.18,-2.92,;2.71,-3.4,;1.38,-2.63,;1.06,-1.12,;2.09,.02,;3.59,-.3,;4.63,.85,;4.15,2.31,;5.18,3.46,;6.69,3.14,;8.17,2.74,;2.64,2.63,;1.61,1.49,;-3.55,1.71,;-5.09,1.71,;-5.86,3.04,;-5.09,4.37,;-5.86,5.71,;-7.4,5.71,;-8.17,4.37,;-7.4,3.04,)|

BDBM493073

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCc1ccncn1 |r,wU:18.21,wD:15.17,(-3.66,-.96,;-2.89,.37,;-1.35,.37,;-.58,-.96,;-1.21,-2.37,;-.06,-3.4,;-.06,-4.94,;1.27,-5.71,;2.6,-4.94,;4.07,-5.41,;4.97,-4.17,;4.07,-2.92,;2.6,-3.4,;1.27,-2.63,;.95,-1.12,;2.04,-.03,;3.53,-.43,;4.62,.66,;4.22,2.15,;5.31,3.23,;6.79,2.84,;8.28,2.44,;2.73,2.54,;1.64,1.45,;-3.66,1.71,;-5.2,1.71,;-5.97,3.04,;-7.51,3.04,;-8.28,4.37,;-7.51,5.71,;-5.97,5.71,;-5.2,4.37,)|

BDBM493095

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCc1cnccn1 |r,wU:18.21,wD:15.17,(-3.56,2.83,;-2.79,1.5,;-1.25,1.5,;-.48,.17,;-1.11,-1.24,;.04,-2.27,;.04,-3.81,;1.37,-4.58,;2.7,-3.81,;4.17,-4.29,;5.07,-3.04,;4.17,-1.8,;2.7,-2.27,;1.37,-1.5,;1.05,0,;2.08,1.15,;3.59,.83,;4.62,1.97,;4.14,3.44,;5.17,4.58,;6.68,4.26,;8.18,3.94,;2.63,3.76,;1.6,2.61,;-3.56,.17,;-5.1,.17,;-5.87,-1.17,;-5.1,-2.5,;-5.87,-3.84,;-7.41,-3.84,;-8.18,-2.5,;-7.41,-1.17,)|

BDBM493096

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCc1ncc[nH]1 |r,wU:18.21,wD:15.17,(-3.79,2.83,;-3.02,1.5,;-1.48,1.5,;-.71,.17,;-1.34,-1.24,;-.19,-2.27,;-.19,-3.81,;1.14,-4.58,;2.47,-3.81,;3.94,-4.29,;4.84,-3.04,;3.94,-1.8,;2.47,-2.27,;1.14,-1.5,;.82,0,;1.85,1.15,;3.36,.83,;4.39,1.97,;3.91,3.44,;4.94,4.58,;6.45,4.26,;7.95,3.94,;2.4,3.76,;1.37,2.61,;-3.79,.17,;-5.33,.17,;-6.1,-1.17,;-5.48,-2.58,;-6.62,-3.61,;-7.95,-2.84,;-7.63,-1.33,)|

BDBM493079

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N[C@H]1CC[C@H](CC#N)CC1 |r,wU:18.21,28.32,wD:15.17,25.28,(-5.97,-1.62,;-5.2,-.29,;-3.66,-.29,;-2.89,-1.62,;-3.52,-3.03,;-2.38,-4.06,;-2.39,-5.6,;-1.06,-6.38,;.28,-5.61,;1.74,-6.1,;2.65,-4.86,;1.75,-3.61,;.28,-4.07,;-1.05,-3.3,;-1.36,-1.79,;-.27,-.7,;1.22,-1.1,;2.31,-.01,;1.91,1.48,;3,2.56,;4.48,2.17,;5.97,1.77,;.42,1.87,;-.67,.79,;-5.97,1.04,;-5.2,2.38,;-3.66,2.38,;-2.89,3.71,;-3.66,5.05,;-2.89,6.38,;-1.35,6.38,;.19,6.38,;-5.2,5.05,;-5.97,3.71,)|

BDBM387828

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1cc[nH]n1 |r,wU:18.21,wD:15.17,(-3.92,.17,;-3.15,1.5,;-1.61,1.5,;-.84,.17,;-1.46,-1.24,;-.32,-2.27,;-.32,-3.81,;1.01,-4.58,;2.35,-3.81,;3.81,-4.29,;4.72,-3.04,;3.81,-1.8,;2.35,-2.27,;1.01,-1.5,;.69,0,;1.72,1.15,;3.23,.83,;4.26,1.97,;3.78,3.44,;4.82,4.58,;6.32,4.26,;7.83,3.94,;2.28,3.76,;1.25,2.61,;-3.92,2.83,;-5.46,2.83,;-6.36,4.08,;-7.83,3.6,;-7.83,2.06,;-6.36,1.59,)|

BDBM493067

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1ccc(CC#N)cc1 |r,wU:18.21,wD:15.17,(-5.97,-1.63,;-5.2,-.29,;-3.66,-.29,;-2.89,-1.63,;-3.52,-3.03,;-2.37,-4.06,;-2.37,-5.6,;-1.04,-6.37,;.29,-5.6,;1.76,-6.08,;2.66,-4.83,;1.76,-3.59,;.29,-4.06,;-1.04,-3.29,;-1.36,-1.79,;-.27,-.7,;1.22,-1.1,;2.31,-.01,;1.91,1.48,;3,2.57,;4.48,2.17,;5.97,1.77,;.42,1.88,;-.67,.79,;-5.97,1.04,;-5.2,2.37,;-3.66,2.37,;-2.89,3.71,;-3.66,5.04,;-2.89,6.37,;-1.35,6.37,;.19,6.37,;-5.2,5.04,;-5.97,3.71,)|

BDBM493279

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1ccc(cc1)C#N |r,wU:18.21,wD:15.17,(-2.12,.28,;-1.35,1.61,;.19,1.61,;.96,.28,;.33,-1.13,;1.48,-2.16,;1.48,-3.7,;2.81,-4.47,;4.14,-3.7,;5.61,-4.18,;6.51,-2.93,;5.61,-1.69,;4.14,-2.16,;2.81,-1.39,;2.49,.12,;3.58,1.2,;5.07,.81,;6.16,1.89,;5.76,3.38,;6.85,4.47,;8.33,4.07,;9.82,3.67,;4.27,3.78,;3.18,2.69,;-2.12,2.94,;-3.66,2.94,;-4.43,4.28,;-5.97,4.28,;-6.74,2.94,;-5.97,1.61,;-4.43,1.61,;-8.28,2.94,;-9.82,2.94,)|

BDBM493080

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1ccccc1 |r,wU:18.21,wD:15.17,(-3.66,.28,;-2.89,1.62,;-1.35,1.62,;-.58,.28,;-1.21,-1.12,;-.07,-2.16,;-.08,-3.7,;1.25,-4.47,;2.59,-3.71,;4.05,-4.19,;4.96,-2.95,;4.06,-1.7,;2.59,-2.17,;1.26,-1.39,;.95,.12,;2.04,1.2,;3.53,.81,;4.62,1.9,;4.22,3.38,;5.31,4.47,;6.79,4.07,;8.28,3.67,;2.73,3.78,;1.64,2.69,;-3.66,2.95,;-5.2,2.95,;-5.97,4.28,;-7.51,4.28,;-8.28,2.95,;-7.51,1.62,;-5.97,1.62,)|

BDBM493172

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1cccnc1 |r,wU:18.21,wD:15.17,(-3.55,.17,;-2.78,1.5,;-1.24,1.5,;-.47,.17,;-1.1,-1.24,;.04,-2.27,;.04,-3.81,;1.38,-4.58,;2.71,-3.81,;4.18,-4.29,;5.08,-3.04,;4.18,-1.8,;2.71,-2.27,;1.38,-1.5,;1.06,0,;2.09,1.15,;3.59,.83,;4.63,1.97,;4.15,3.44,;5.18,4.58,;6.69,4.26,;8.17,3.86,;2.64,3.76,;1.61,2.61,;-3.55,2.83,;-5.09,2.83,;-5.86,4.17,;-7.4,4.17,;-8.17,2.83,;-7.4,1.5,;-5.86,1.5,)|

BDBM493179

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1ccncc1 |r,wU:18.21,wD:15.17,(-3.55,.17,;-2.78,1.5,;-1.24,1.5,;-.47,.17,;-1.1,-1.24,;.04,-2.27,;.04,-3.81,;1.38,-4.58,;2.71,-3.81,;4.18,-4.29,;5.08,-3.04,;4.18,-1.8,;2.71,-2.27,;1.38,-1.5,;1.06,0,;2.09,1.15,;3.59,.83,;4.63,1.97,;4.15,3.44,;5.18,4.58,;6.69,4.26,;8.17,3.86,;2.64,3.76,;1.61,2.61,;-3.55,2.83,;-5.09,2.83,;-5.86,4.17,;-7.4,4.17,;-8.17,2.83,;-7.4,1.5,;-5.86,1.5,)|

BDBM493124

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1cn[nH]c1 |r,wU:18.21,wD:15.17,(-3.91,.17,;-3.14,1.5,;-1.6,1.5,;-.83,.17,;-1.46,-1.24,;-.31,-2.27,;-.31,-3.81,;1.02,-4.58,;2.36,-3.81,;3.82,-4.29,;4.73,-3.04,;3.82,-1.8,;2.36,-2.27,;1.02,-1.5,;.7,0,;1.73,1.15,;3.24,.83,;4.27,1.97,;3.79,3.44,;4.82,4.58,;6.33,4.26,;7.82,3.94,;2.29,3.76,;1.26,2.61,;-3.91,2.83,;-5.45,2.83,;-6.35,1.59,;-7.82,2.06,;-7.82,3.6,;-6.35,4.08,)|

BDBM493255

O=C(Cn1cc(cn1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC1CC1 |r,wU:23.27,wD:20.23,(-4.6,1.1,;-5,2.59,;-3.91,3.68,;-2.42,3.28,;-2.1,1.77,;-.57,1.61,;.06,3.02,;-1.09,4.05,;.2,.28,;-.43,-1.13,;.72,-2.16,;.72,-3.7,;2.05,-4.47,;3.39,-3.7,;4.85,-4.18,;5.76,-2.93,;4.85,-1.69,;3.39,-2.16,;2.05,-1.39,;1.73,.12,;2.82,1.2,;4.31,.81,;5.4,1.89,;5,3.38,;6.09,4.47,;7.57,4.07,;9.06,3.67,;3.51,3.78,;2.42,2.69,;-6.49,2.99,;-7.57,1.9,;-9.06,1.5,;-7.97,.41,)|

BDBM493244

O=C(N1CCC(CC1)C#N)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.29,wD:22.25,(-.11,3.44,;-1.2,2.35,;-2.69,2.75,;-3.09,4.24,;-4.57,4.64,;-5.66,3.55,;-5.26,2.06,;-3.78,1.66,;-7.15,3.95,;-8.64,4.35,;-.8,.87,;-1.77,-.33,;-.93,-1.62,;-1.33,-3.11,;-.24,-4.2,;1.25,-3.8,;2.54,-4.64,;3.73,-3.67,;3.18,-2.23,;1.64,-2.31,;.56,-1.22,;.64,.31,;1.97,1.08,;3.3,.31,;4.64,1.08,;4.64,2.62,;5.97,3.39,;7.3,2.62,;8.64,1.85,;3.3,3.39,;1.97,2.62,)|

BDBM493247

O=C(N1CCOCC1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.27,wD:20.23,(-1.74,2.94,;-2.51,1.61,;-4.05,1.61,;-4.82,2.94,;-6.36,2.94,;-7.13,1.61,;-6.36,.28,;-4.82,.28,;-1.74,.28,;-2.36,-1.13,;-1.22,-2.16,;-1.22,-3.7,;.12,-4.47,;1.45,-3.7,;2.91,-4.18,;3.82,-2.93,;2.91,-1.69,;1.45,-2.16,;.12,-1.39,;-.2,.12,;.88,1.2,;2.37,.81,;3.46,1.89,;3.06,3.38,;4.15,4.47,;5.64,4.07,;7.13,3.67,;1.57,3.78,;.49,2.69,)|

BDBM493267

O=C(NC12CC3CC(CC(C3)C1)C2)OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:30.36,wD:27.32,TLB:2:3:6.5.10:8,THB:11:9:6:12.4.3,11:3:6:10.9.8,4:5:8:12.11.3,4:3:6.5.10:8,2:3:6:10.9.8,(-3.2,1.98,;-1.66,1.98,;-.89,3.31,;-1.66,4.64,;-.17,5.04,;-1.66,5.44,;-2.43,6.77,;-3.91,6.37,;-5,5.29,;-4.23,3.95,;-2.74,4.35,;-2.74,3.55,;-2.43,5.98,;-.89,.64,;-1.66,-.69,;-.89,-2.03,;-1.51,-3.43,;-.37,-4.46,;-.37,-6,;.97,-6.77,;2.3,-6,;3.76,-6.48,;4.67,-5.23,;3.76,-3.99,;2.3,-4.46,;.97,-3.69,;.65,-2.19,;1.74,-1.1,;3.22,-1.5,;4.31,-.41,;3.91,1.08,;5,2.17,;4.6,3.66,;4.2,5.14,;2.43,1.48,;1.34,.39,)|

BDBM493242

O=C(NC1CC1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.25,wD:18.21,(-2.34,2.9,;-3.43,1.81,;-4.92,2.21,;-5.32,3.7,;-4.92,5.18,;-6.41,4.78,;-3.03,.32,;-4,-.87,;-3.16,-2.17,;-3.56,-3.65,;-2.47,-4.74,;-.99,-4.34,;.31,-5.18,;1.5,-4.21,;.95,-2.78,;-.59,-2.86,;-1.68,-1.77,;-1.6,-.23,;-.26,.54,;1.07,-.23,;2.41,.54,;2.41,2.08,;3.74,2.85,;5.07,2.08,;6.41,1.31,;1.07,2.85,;-.26,2.08,)|

BDBM493245

O=C(NC1CCOCC1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.28,wD:21.24,(-1.74,2.37,;-2.51,1.04,;-4.05,1.04,;-4.82,2.37,;-4.05,3.71,;-4.82,5.04,;-6.36,5.04,;-7.13,3.71,;-6.36,2.37,;-1.74,-.29,;-2.36,-1.7,;-1.22,-2.73,;-1.22,-4.27,;.12,-5.04,;1.45,-4.27,;2.91,-4.75,;3.82,-3.5,;2.91,-2.26,;1.45,-2.73,;.12,-1.96,;-.2,-.45,;.88,.63,;2.37,.24,;3.46,1.32,;3.06,2.81,;4.15,3.9,;5.64,3.5,;7.13,3.1,;1.57,3.21,;.49,2.12,)|

BDBM493183

O=C(NC1COC1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.26,wD:19.22,(-2.15,2.76,;-2.92,1.43,;-4.46,1.43,;-5.23,2.76,;-4.83,4.25,;-6.32,4.65,;-6.71,3.16,;-2.15,.1,;-2.77,-1.31,;-1.63,-2.34,;-1.63,-3.88,;-.3,-4.65,;1.04,-3.88,;2.5,-4.36,;3.41,-3.11,;2.5,-1.86,;1.04,-2.34,;-.3,-1.57,;-.62,-.06,;.47,1.02,;1.96,.63,;3.05,1.72,;2.65,3.2,;3.74,4.29,;5.23,3.89,;6.71,3.49,;1.16,3.6,;.07,2.51,)|

BDBM493241

O=C(NCC1CC1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.26,wD:19.22,(-1.4,2.9,;-2.49,1.81,;-3.98,2.21,;-4.37,3.7,;-5.86,4.09,;-6.95,5.18,;-7.35,3.7,;-2.09,.32,;-3.06,-.87,;-2.22,-2.17,;-2.62,-3.65,;-1.53,-4.74,;-.04,-4.34,;1.25,-5.18,;2.45,-4.21,;1.89,-2.78,;.36,-2.86,;-.73,-1.77,;-.65,-.23,;.68,.54,;2.02,-.23,;3.35,.54,;3.35,2.08,;4.68,2.85,;6.02,2.08,;7.35,1.31,;2.02,2.85,;.68,2.08,)|

BDBM493220

O=C(NCC1CCCCC1)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:24.27,(-1.63,-1.17,;-2.4,.17,;-3.94,.17,;-4.71,-1.17,;-6.25,-1.17,;-7.02,.17,;-8.56,.17,;-9.33,-1.17,;-8.56,-2.5,;-7.02,-2.5,;-1.63,1.5,;-.09,1.5,;.68,.17,;.06,-1.24,;1.2,-2.27,;1.2,-3.81,;2.53,-4.58,;3.87,-3.81,;5.33,-4.29,;6.24,-3.04,;5.33,-1.8,;3.87,-2.27,;2.53,-1.5,;2.21,0,;3.24,1.15,;4.75,.83,;5.78,1.97,;5.3,3.44,;6.33,4.58,;7.84,4.26,;9.33,3.9,;3.8,3.76,;2.77,2.61,)|

BDBM493211

O=C(NCC1CCCCC1)OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:24.27,(-1.74,-1.06,;-2.51,.28,;-4.05,.28,;-4.82,-1.06,;-6.36,-1.06,;-7.13,.28,;-8.67,.28,;-9.44,-1.06,;-8.67,-2.39,;-7.13,-2.39,;-1.74,1.61,;-.2,1.61,;.57,.28,;-.05,-1.13,;1.09,-2.16,;1.09,-3.7,;2.43,-4.47,;3.76,-3.7,;5.22,-4.18,;6.13,-2.93,;5.22,-1.69,;3.76,-2.16,;2.43,-1.39,;2.11,.12,;3.19,1.2,;4.68,.81,;5.77,1.89,;5.37,3.38,;6.46,4.47,;7.95,4.07,;9.44,3.67,;3.88,3.78,;2.8,2.69,)|

BDBM493202

O=C(NCCC#N)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.25,wD:19.21,(-1.35,2.37,;-2.12,1.04,;-3.66,1.04,;-4.43,2.37,;-5.97,2.37,;-6.74,3.71,;-7.51,5.04,;-1.35,-.29,;-1.98,-1.7,;-.83,-2.73,;-.83,-4.27,;.5,-5.04,;1.83,-4.27,;3.3,-4.75,;4.2,-3.5,;3.3,-2.26,;1.83,-2.73,;.5,-1.96,;.18,-.45,;1.27,.63,;2.76,.24,;3.85,1.32,;3.45,2.81,;4.54,3.9,;6.02,3.5,;7.51,3.1,;1.96,3.21,;.87,2.12,)|

BDBM493204

O=C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C1CCCCC1 |r,wU:19.22,wD:16.18,(-2.89,4.28,;-3.66,2.94,;-2.89,1.61,;-1.35,1.61,;-.58,.28,;-1.21,-1.13,;-.06,-2.16,;-.06,-3.7,;1.27,-4.47,;2.6,-3.7,;4.07,-4.18,;4.97,-2.93,;4.07,-1.69,;2.6,-2.16,;1.27,-1.39,;.95,.12,;2.04,1.2,;3.53,.81,;4.62,1.89,;4.22,3.38,;5.31,4.47,;6.79,4.07,;8.28,3.67,;2.73,3.78,;1.64,2.69,;-5.2,2.94,;-5.97,4.28,;-7.51,4.28,;-8.28,2.94,;-7.51,1.61,;-5.97,1.61,)|

BDBM493130

O=C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1ccccc1 |r,wU:19.22,wD:16.18,(-2.78,-1.17,;-3.55,.17,;-2.78,1.5,;-1.24,1.5,;-.47,.17,;-1.1,-1.24,;.04,-2.27,;.04,-3.81,;1.38,-4.58,;2.71,-3.81,;4.18,-4.29,;5.08,-3.04,;4.18,-1.8,;2.71,-2.27,;1.38,-1.5,;1.06,0,;2.09,1.15,;3.59,.83,;4.63,1.97,;4.15,3.44,;5.18,4.58,;6.69,4.26,;8.17,3.94,;2.64,3.76,;1.61,2.61,;-5.09,.17,;-5.86,-1.17,;-7.4,-1.17,;-8.17,-2.5,;-7.4,-3.84,;-5.86,-3.84,;-5.09,-2.5,)|

BDBM493106

O=C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Oc1ccccc1 |r,wU:19.22,wD:16.18,(-2.78,4.17,;-3.55,2.83,;-2.78,1.5,;-1.24,1.5,;-.47,.17,;-1.1,-1.24,;.04,-2.27,;.04,-3.81,;1.38,-4.58,;2.71,-3.81,;4.18,-4.29,;5.08,-3.04,;4.18,-1.8,;2.71,-2.27,;1.38,-1.5,;1.06,0,;2.09,1.15,;3.59,.83,;4.63,1.97,;4.15,3.44,;5.18,4.58,;6.69,4.26,;8.17,3.86,;2.64,3.76,;1.61,2.61,;-5.09,2.83,;-5.86,1.5,;-7.4,1.5,;-8.17,.17,;-7.4,-1.17,;-5.86,-1.17,;-5.09,.17,)|

BDBM493142

O=C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccc(cc1)C#N |r,wU:19.22,wD:16.18,(-1.24,4.17,;-2.01,2.83,;-1.24,1.5,;.3,1.5,;1.07,.17,;.44,-1.24,;1.58,-2.27,;1.58,-3.81,;2.92,-4.58,;4.25,-3.81,;5.72,-4.29,;6.62,-3.04,;5.72,-1.8,;4.25,-2.27,;2.92,-1.5,;2.6,0,;3.63,1.15,;5.13,.83,;6.17,1.97,;5.69,3.44,;6.72,4.58,;8.23,4.26,;9.71,3.86,;4.18,3.76,;3.15,2.61,;-3.55,2.83,;-4.32,4.17,;-5.86,4.17,;-6.63,2.83,;-5.86,1.5,;-4.32,1.5,;-8.17,2.83,;-9.71,2.83,)|

BDBM493213

O=C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccc1 |r,wU:19.22,wD:16.18,(-2.89,4.28,;-3.66,2.94,;-2.89,1.61,;-1.35,1.61,;-.58,.28,;-1.21,-1.13,;-.06,-2.16,;-.06,-3.7,;1.27,-4.47,;2.6,-3.7,;4.07,-4.18,;4.97,-2.93,;4.07,-1.69,;2.6,-2.16,;1.27,-1.39,;.95,.12,;2.04,1.2,;3.53,.81,;4.62,1.89,;4.22,3.38,;5.31,4.47,;6.79,4.07,;8.28,3.67,;2.73,3.78,;1.64,2.69,;-5.2,2.94,;-5.97,4.28,;-7.51,4.28,;-8.28,2.94,;-7.51,1.61,;-5.97,1.61,)|

BDBM493209

O=C(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1cn[nH]c1 |r,wU:19.22,wD:16.18,(-3.25,4.28,;-4.02,2.94,;-3.25,1.61,;-1.71,1.61,;-.94,.28,;-1.56,-1.13,;-.42,-2.16,;-.42,-3.7,;.92,-4.47,;2.25,-3.7,;3.71,-4.18,;4.62,-2.93,;3.71,-1.69,;2.25,-2.16,;.92,-1.39,;.6,.12,;1.68,1.2,;3.17,.81,;4.26,1.89,;3.86,3.38,;4.95,4.47,;6.44,4.07,;7.93,3.67,;2.37,3.78,;1.29,2.69,;-5.56,2.94,;-6.46,1.7,;-7.93,2.17,;-7.93,3.71,;-6.46,4.19,)|

BDBM493170

O=C(Nc1ccccc1)OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.30,wD:23.26,(-2.78,-1.17,;-3.55,.17,;-5.09,.17,;-5.86,-1.17,;-7.4,-1.17,;-8.17,-2.5,;-7.4,-3.84,;-5.86,-3.84,;-5.09,-2.5,;-2.78,1.5,;-1.24,1.5,;-.47,.17,;-1.1,-1.24,;.04,-2.27,;.04,-3.81,;1.38,-4.58,;2.71,-3.81,;4.18,-4.29,;5.08,-3.04,;4.18,-1.8,;2.71,-2.27,;1.38,-1.5,;1.06,0,;2.09,1.15,;3.59,.83,;4.63,1.97,;4.15,3.44,;5.18,4.58,;6.69,4.26,;8.17,3.86,;2.64,3.76,;1.61,2.61,)|

BDBM493184

O=C(Nc1cn[nH]c1)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.27,wD:20.23,(-1.97,2.49,;-2.74,1.15,;-4.28,1.15,;-5.05,2.49,;-4.42,3.9,;-5.56,4.93,;-6.9,4.16,;-6.58,2.65,;-1.97,-.18,;-2.59,-1.59,;-1.45,-2.62,;-1.45,-4.16,;-.11,-4.93,;1.22,-4.16,;2.68,-4.63,;3.59,-3.39,;2.68,-2.14,;1.22,-2.62,;-.11,-1.85,;-.43,-.34,;.66,.75,;2.14,.35,;3.23,1.44,;2.83,2.93,;3.92,4.02,;5.41,3.62,;6.9,3.22,;1.35,3.33,;.26,2.24,)|

BDBM493237

O=C(c1ccc(CCc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1)c1ccc(cc1)C#C |r,wU:23.26,wD:20.22,(-2.51,6.37,;-3.28,5.04,;-2.51,3.71,;-3.28,2.37,;-2.51,1.04,;-.97,1.04,;-.2,-.29,;1.34,-.29,;2.11,-1.63,;1.49,-3.03,;2.63,-4.06,;2.63,-5.6,;3.97,-6.37,;5.3,-5.6,;6.76,-6.08,;7.67,-4.83,;6.76,-3.59,;5.3,-4.06,;3.97,-3.29,;3.65,-1.79,;4.73,-.7,;6.22,-1.1,;7.31,-.01,;6.91,1.48,;8,2.57,;9.49,2.17,;10.98,1.77,;5.42,1.88,;4.34,.79,;-.2,2.37,;-.97,3.71,;-4.82,5.04,;-5.59,6.37,;-7.13,6.37,;-7.9,5.04,;-7.13,3.71,;-5.59,3.71,;-9.44,5.04,;-10.98,5.04,)|

BDBM493187

O=C(c1ccc(COCc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1)c1ccc(cc1)C#C |r,wU:24.27,wD:21.23,(-7.9,4.28,;-7.13,2.94,;-5.59,2.94,;-4.82,4.28,;-3.28,4.28,;-2.51,2.94,;-.97,2.94,;-.2,1.61,;1.34,1.61,;2.11,.28,;1.49,-1.13,;2.63,-2.16,;2.63,-3.7,;3.97,-4.47,;5.3,-3.7,;6.76,-4.18,;7.67,-2.93,;6.76,-1.69,;5.3,-2.16,;3.97,-1.39,;3.65,.12,;4.73,1.2,;6.22,.81,;7.31,1.89,;6.91,3.38,;8,4.47,;9.49,4.07,;10.98,3.67,;5.42,3.78,;4.34,2.69,;-3.28,1.61,;-4.82,1.61,;-7.9,1.61,;-9.44,1.61,;-10.21,.28,;-9.44,-1.06,;-7.9,-1.06,;-7.13,.28,;-10.21,-2.39,;-10.98,-3.72,)|

BDBM493191

O=C(c1ccc(OCc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1)c1ccc(cc1)C#C |r,wU:23.26,wD:20.22,(-2.51,6.37,;-3.28,5.04,;-2.51,3.71,;-.97,3.71,;-.2,2.37,;-.97,1.04,;-.2,-.29,;1.34,-.29,;2.11,-1.63,;1.49,-3.03,;2.63,-4.06,;2.63,-5.6,;3.97,-6.37,;5.3,-5.6,;6.76,-6.08,;7.67,-4.83,;6.76,-3.59,;5.3,-4.06,;3.97,-3.29,;3.65,-1.79,;4.73,-.7,;6.22,-1.1,;7.31,-.01,;6.91,1.48,;8,2.57,;9.49,2.17,;10.98,1.77,;5.42,1.88,;4.34,.79,;-2.51,1.04,;-3.28,2.37,;-4.82,5.04,;-5.59,6.37,;-7.13,6.37,;-7.9,5.04,;-7.13,3.71,;-5.59,3.71,;-9.44,5.04,;-10.98,5.04,)|

BDBM493236

O=C(c1ccc(cc1)C#C)c1ccc(cc1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:31.36,wD:28.32,(-1.35,5.71,;-2.12,4.37,;-3.66,4.37,;-4.43,5.71,;-5.97,5.71,;-6.74,4.37,;-5.97,3.04,;-4.43,3.04,;-8.28,4.37,;-9.82,4.37,;-1.35,3.04,;.19,3.04,;.96,1.71,;.19,.37,;-1.35,.37,;-2.12,1.71,;.96,-.96,;.33,-2.37,;1.48,-3.4,;1.48,-4.94,;2.81,-5.71,;4.14,-4.94,;5.61,-5.41,;6.51,-4.17,;5.61,-2.92,;4.14,-3.4,;2.81,-2.63,;2.49,-1.12,;3.58,-.03,;5.07,-.43,;6.16,.66,;5.76,2.15,;6.85,3.23,;8.33,2.84,;9.82,2.44,;4.27,2.54,;3.18,1.45,)|

BDBM493152

O=C(c1ccccc1)c1ccc(cc1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:29.34,wD:26.30,(-6.64,3.05,;-5.1,3.05,;-4.33,4.38,;-2.79,4.38,;-2.01,5.71,;-2.79,7.04,;-4.33,7.04,;-5.1,5.71,;-4.33,1.71,;-2.79,1.71,;-2.01,.37,;-2.79,-.95,;-4.33,-.95,;-5.11,.37,;-2.03,-2.29,;-2.66,-3.69,;-1.52,-4.73,;-1.53,-6.27,;-.19,-7.04,;1.14,-6.28,;2.6,-6.76,;3.52,-5.52,;2.62,-4.27,;1.15,-4.74,;-.18,-3.96,;-.5,-2.46,;.54,-1.32,;2.04,-1.64,;3.08,-.5,;2.61,.96,;3.65,2.1,;5.15,1.78,;6.64,1.42,;1.11,1.29,;.07,.15,)|

BDBM493072

O=S(=O)(CCC#N)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-3.28,1.12,;-4.82,1.12,;-6.36,1.12,;-4.82,2.66,;-6.15,3.43,;-6.15,4.97,;-6.15,6.51,;-4.82,-.42,;-3.28,-.42,;-2.51,-1.76,;-3.13,-3.17,;-1.99,-4.2,;-1.99,-5.74,;-.65,-6.51,;.68,-5.74,;2.14,-6.21,;3.05,-4.97,;2.14,-3.72,;.68,-4.2,;-.65,-3.43,;-.97,-1.92,;.11,-.83,;1.6,-1.23,;2.69,-.14,;2.29,1.35,;3.38,2.44,;4.87,2.04,;6.36,1.64,;.8,1.75,;-.28,.66,)|

BDBM493206

O=S(=O)(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C1CCCCC1 |r,wU:20.23,wD:17.19,(-2.57,4.03,;-3.66,2.94,;-4.06,4.43,;-2.89,1.61,;-1.35,1.61,;-.58,.28,;-1.21,-1.13,;-.06,-2.16,;-.06,-3.7,;1.27,-4.47,;2.6,-3.7,;4.07,-4.18,;4.97,-2.93,;4.07,-1.69,;2.6,-2.16,;1.27,-1.39,;.95,.12,;2.04,1.2,;3.53,.81,;4.62,1.89,;4.22,3.38,;5.31,4.47,;6.79,4.07,;8.28,3.67,;2.73,3.78,;1.64,2.69,;-5.2,2.94,;-5.97,4.28,;-7.51,4.28,;-8.28,2.94,;-7.51,1.61,;-5.97,1.61,)|

BDBM493158

O=S(=O)(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccc(cc1)C#N |r,wU:20.23,wD:17.19,(-5.28,-.39,;-3.94,.38,;-2.61,1.15,;-3.18,-.95,;-1.64,-.96,;-.87,-2.3,;-1.51,-3.7,;-.37,-4.74,;-.37,-6.28,;.96,-7.05,;2.29,-6.29,;3.76,-6.77,;4.67,-5.53,;3.77,-4.28,;2.3,-4.75,;.97,-3.97,;.66,-2.46,;1.69,-1.32,;3.2,-1.65,;4.23,-.51,;3.76,.96,;4.8,2.1,;6.3,1.77,;7.79,1.41,;2.26,1.28,;1.22,.14,;-4.71,1.72,;-3.93,3.04,;-4.71,4.38,;-6.25,4.38,;-7.03,3.04,;-6.25,1.72,;-7.02,5.72,;-7.79,7.05,)|

BDBM493137

O=S(=O)(NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccc1 |r,wU:20.23,wD:17.19,(-2.99,2.48,;-4.32,1.71,;-5.66,.94,;-3.55,.37,;-2.01,.37,;-1.24,-.96,;-1.87,-2.37,;-.73,-3.4,;-.73,-4.94,;.61,-5.71,;1.94,-4.94,;3.41,-5.41,;4.31,-4.17,;3.41,-2.92,;1.94,-3.4,;.61,-2.63,;.29,-1.12,;1.32,.02,;2.82,-.3,;3.86,.85,;3.38,2.31,;4.41,3.46,;5.92,3.14,;7.4,2.74,;1.87,2.63,;.84,1.49,;-5.09,3.04,;-4.32,4.37,;-5.09,5.71,;-6.63,5.71,;-7.4,4.37,;-6.63,3.04,)|

BDBM493286

O=c1onc(-c2ccccc2)n1Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:28.33,wD:25.29,(.8,2.66,;-.53,3.43,;-1.01,4.89,;-2.55,4.89,;-3.02,3.43,;-4.51,3.03,;-5.6,4.12,;-7.09,3.72,;-7.48,2.23,;-6.4,1.14,;-4.91,1.54,;-1.78,2.52,;-2.55,1.19,;-1.78,-.14,;-2.4,-1.55,;-1.26,-2.58,;-1.26,-4.12,;.08,-4.89,;1.41,-4.12,;2.87,-4.6,;3.78,-3.35,;2.87,-2.11,;1.41,-2.58,;.08,-1.81,;-.24,-.31,;.84,.78,;1.93,-.31,;3.42,.09,;3.82,1.58,;5.31,1.98,;6.4,.89,;7.48,-.2,;2.73,2.67,;1.24,2.27,)|

BDBM493230

O=c1onc(C2CC2)n1Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.30,wD:22.26,(-4.91,-1.8,;-5.31,-.32,;-6.77,.16,;-6.77,1.7,;-5.31,2.18,;-4.91,3.66,;-3.82,4.75,;-5.31,5.15,;-4.4,.93,;-2.86,.93,;-2.09,-.4,;-2.72,-1.81,;-1.57,-2.84,;-1.57,-4.38,;-.24,-5.15,;1.09,-4.38,;2.56,-4.86,;3.46,-3.61,;2.56,-2.37,;1.09,-2.84,;-.24,-2.07,;-.56,-.56,;.53,.52,;2.02,.13,;3.11,1.21,;2.71,2.7,;3.8,3.79,;5.28,3.39,;6.77,2.99,;1.22,3.1,;.13,2.01,)|

BDBM493163

OC(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccc1 |r,wU:22.25,wD:19.21,(-3.94,5.05,;-4.71,3.72,;-3.94,2.38,;-2.4,2.38,;-1.64,1.05,;-2.41,-.28,;-.1,1.04,;.67,-.3,;.03,-1.7,;1.17,-2.74,;1.17,-4.28,;2.5,-5.05,;3.84,-4.29,;5.3,-4.77,;6.21,-3.53,;5.31,-2.28,;3.84,-2.75,;2.51,-1.97,;2.2,-.46,;3.23,.68,;4.74,.35,;5.77,1.49,;5.3,2.96,;6.34,4.1,;7.84,3.77,;9.33,3.41,;3.8,3.28,;2.76,2.14,;-6.25,3.72,;-7.02,5.05,;-8.56,5.05,;-9.33,3.72,;-8.56,2.38,;-7.02,2.38,)|

BDBM493165

OC(c1ccc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1)(C(F)(F)F)C(F)(F)F |r,wU:25.28,wD:22.24,(-2.01,6.3,;-2.78,4.97,;-3.55,3.63,;-2.77,2.3,;-3.55,.97,;-5.09,.98,;-5.86,-.35,;-5.1,-1.69,;-5.87,-3.02,;-3.56,-1.7,;-2.79,-3.03,;-3.42,-4.44,;-2.28,-5.47,;-2.29,-7.01,;-.96,-7.79,;.38,-7.02,;1.84,-7.51,;2.75,-6.26,;1.85,-5.01,;.38,-5.48,;-.95,-4.71,;-1.26,-3.2,;-.23,-2.06,;1.28,-2.39,;2.31,-1.25,;1.84,.22,;2.88,1.36,;4.38,1.03,;5.87,.67,;.34,.55,;-.7,-.59,;-5.86,2.3,;-5.09,3.63,;-1.24,4.97,;.25,4.57,;.1,5.74,;-.47,3.64,;-3.55,6.3,;-5.04,5.9,;-4.32,7.64,;-3.15,7.79,)|

BDBM493110

OC1(CCN(C1)C(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccc1 |r,wU:23.27,wD:20.23,(-4.35,-.81,;-4.35,.73,;-4.35,2.27,;-2.89,2.74,;-1.98,1.5,;-2.89,.25,;-.44,1.5,;.33,2.83,;.33,.17,;-.3,-1.24,;.84,-2.27,;.84,-3.81,;2.18,-4.58,;3.51,-3.81,;4.98,-4.29,;5.88,-3.04,;4.98,-1.8,;3.51,-2.27,;2.18,-1.5,;1.86,0,;2.89,1.15,;4.39,.83,;5.43,1.97,;4.95,3.44,;5.98,4.58,;7.49,4.26,;8.97,3.86,;3.44,3.76,;2.41,2.61,;-5.89,.73,;-6.66,2.06,;-8.2,2.06,;-8.97,.73,;-8.2,-.6,;-6.66,-.6,)|

BDBM493148

OC1(CCN(CC1)C(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccn1 |r,wU:24.28,wD:21.24,(-6.41,2.44,;-5.19,1.5,;-4.42,2.83,;-2.88,2.83,;-2.11,1.5,;-2.88,.17,;-4.42,.17,;-.57,1.5,;.2,2.83,;.2,.17,;-.42,-1.24,;.72,-2.27,;.72,-3.81,;2.06,-4.58,;3.39,-3.81,;4.85,-4.29,;5.76,-3.04,;4.85,-1.8,;3.39,-2.27,;2.06,-1.5,;1.74,0,;2.77,1.15,;4.27,.83,;5.3,1.97,;4.83,3.44,;5.86,4.58,;7.36,4.26,;8.85,3.86,;3.32,3.76,;2.29,2.61,;-6.27,.41,;-5.88,-1.08,;-6.97,-2.17,;-8.45,-1.77,;-8.85,-.28,;-7.76,.81,)|

BDBM505118

OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)CC1 |(5.23,6.31,;6.75,6.04,;6.75,4.5,;8.08,3.73,;8.08,2.19,;9.42,1.42,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;7.28,7.48,;8.27,6.31,)|

BDBM505114

OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)CCC1 |(5.21,6.04,;6.75,6.04,;6.75,4.5,;8.08,3.73,;8.08,2.19,;9.42,1.42,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;6.75,7.58,;8.29,7.58,;8.29,6.04,)|

BDBM387829

OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1 |r,wU:22.25,wD:19.21,(-7.77,-.77,;-6.28,-1.17,;-5.51,.17,;-3.97,.17,;-3.2,1.5,;-3.97,2.83,;-1.66,1.5,;-.89,.17,;-1.52,-1.24,;-.38,-2.27,;-.38,-3.81,;.96,-4.58,;2.29,-3.81,;3.76,-4.29,;4.66,-3.04,;3.76,-1.8,;2.29,-2.27,;.96,-1.5,;.64,0,;1.67,1.15,;3.17,.83,;4.2,1.97,;3.73,3.44,;4.76,4.58,;6.27,4.26,;7.77,3.94,;2.22,3.76,;1.19,2.61,;-6.28,-2.71,;-4.95,-1.94,)|

BDBM387825

OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CCC1 |r,wU:22.25,wD:19.21,(-7.69,-.4,;-6.36,-1.17,;-5.59,.17,;-4.05,.17,;-3.28,1.5,;-4.05,2.83,;-1.74,1.5,;-.97,.17,;-1.6,-1.24,;-.45,-2.27,;-.45,-3.81,;.88,-4.58,;2.21,-3.81,;3.68,-4.29,;4.58,-3.04,;3.68,-1.8,;2.21,-2.27,;.88,-1.5,;.56,0,;1.59,1.15,;3.1,.83,;4.13,1.97,;3.65,3.44,;4.68,4.58,;6.19,4.26,;7.69,3.94,;2.15,3.76,;1.11,2.61,;-4.87,-1.57,;-5.27,-3.05,;-6.76,-2.66,)|

BDBM493084

OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)COC1 |r,wU:22.25,wD:19.21,(-7.79,-.28,;-6.46,-1.05,;-5.69,.28,;-4.15,.28,;-3.38,1.62,;-4.15,2.95,;-1.84,1.62,;-1.07,.28,;-1.7,-1.12,;-.56,-2.16,;-.57,-3.7,;.76,-4.47,;2.1,-3.71,;3.56,-4.19,;4.47,-2.95,;3.57,-1.7,;2.11,-2.17,;.78,-1.39,;.46,.12,;1.55,1.2,;3.04,.81,;4.13,1.9,;3.73,3.38,;4.82,4.47,;6.31,4.07,;7.79,3.67,;2.24,3.78,;1.15,2.69,;-7.23,-2.38,;-5.9,-3.15,;-5.13,-1.82,)|

BDBM493200

OC1(CNC(=O)c2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CCCCCC1 |r,wU:21.24,wD:18.20,(-4.28,4.18,;-5.05,2.84,;-3.51,2.84,;-2.74,1.51,;-1.2,1.51,;-.43,2.84,;-.43,.17,;-1.06,-1.23,;.08,-2.26,;.08,-3.8,;1.42,-4.57,;2.75,-3.8,;4.22,-4.28,;5.12,-3.03,;4.22,-1.79,;2.75,-2.26,;1.42,-1.49,;1.1,.01,;2.19,1.1,;3.67,.7,;4.76,1.79,;4.36,3.28,;5.45,4.37,;6.94,3.97,;8.43,3.57,;2.88,3.68,;1.79,2.59,;-5.72,4.23,;-7.22,4.57,;-8.43,3.61,;-8.43,2.07,;-7.22,1.11,;-5.72,1.45,)|

BDBM493140

OC1(CNC(=O)c2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)COC1 |r,wU:21.24,wD:18.20,(-4.92,4.17,;-5.69,2.83,;-4.15,2.83,;-3.38,1.5,;-1.84,1.5,;-1.07,2.83,;-1.07,.17,;-1.7,-1.24,;-.55,-2.27,;-.55,-3.81,;.78,-4.58,;2.11,-3.81,;3.58,-4.29,;4.48,-3.04,;3.58,-1.8,;2.11,-2.27,;.78,-1.5,;.46,0,;1.49,1.15,;3,.83,;4.03,1.97,;3.55,3.44,;4.58,4.58,;6.09,4.26,;7.58,3.86,;2.05,3.76,;1.02,2.61,;-7.18,3.23,;-7.58,1.74,;-6.09,1.35,)|

BDBM493112

OC12CC3CC(C1)CC(C3)(C2)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:30.36,wD:27.32,TLB:6:1:9:5.7.4,THB:7:5:2:9.8.10,7:8:2:5.6.4,11:8:2:5.6.4,6:5:9:2.1.10,(-3.86,6.65,;-4.37,5.2,;-3.25,4.57,;-3.75,3.11,;-5.45,3.37,;-6.27,3.97,;-5.77,5.42,;-6.06,2.42,;-4.69,2.1,;-3.57,1.04,;-3.93,4.38,;-5.46,.77,;-4.69,-.57,;-5.46,-1.9,;-3.15,-.57,;-2.38,-1.9,;-3,-3.31,;-1.86,-4.34,;-1.86,-5.88,;-.53,-6.65,;.81,-5.88,;2.27,-6.35,;3.18,-5.11,;2.27,-3.86,;.81,-4.34,;-.53,-3.57,;-.85,-2.06,;.18,-.92,;1.69,-1.24,;2.72,-.09,;2.25,1.37,;3.28,2.52,;4.78,2.2,;6.27,1.8,;.74,1.69,;-.29,.55,)|

BDBM493081

OC12CC3CC(C1)CC(CNC(=O)Cc1nc4cnc5[nH]ccc5c4n1[C@H]1CC[C@H](CC#N)CC1)(C3)C2 |r,wU:29.33,wD:26.29,TLB:6:1:35:7.5.4,THB:6:5:35:1.2.36,0:1:35:7.5.4,0:1:7:35.3.4,2:1:7:35.3.4,2:3:7:1.6.36,(.49,3.62,;-1,3.22,;-1,4.76,;-2.33,5.53,;-3.08,4.37,;-3.1,1.97,;-1.9,1.3,;-4.49,1.32,;-3.66,3.22,;-5.2,3.22,;-5.97,1.89,;-5.2,.56,;-5.97,-.78,;-3.66,.56,;-2.89,-.78,;-3.52,-2.18,;-2.38,-3.22,;-2.39,-4.76,;-1.06,-5.53,;.28,-4.77,;1.74,-5.25,;2.65,-4.01,;1.75,-2.76,;.28,-3.23,;-1.05,-2.45,;-1.36,-.94,;-.27,.14,;1.22,-.25,;2.31,.83,;1.91,2.32,;3,3.41,;4.48,3.01,;5.97,2.61,;.42,2.72,;-.67,1.63,;-3.66,4.76,;-2.33,2.45,)|

BDBM493071

OC1CCN(CC1)C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.29,wD:22.25,(-7.13,-3.72,;-6.36,-2.39,;-7.13,-1.06,;-6.36,.28,;-4.82,.28,;-4.05,-1.06,;-4.82,-2.39,;-4.05,1.61,;-4.82,2.94,;-2.51,1.61,;-1.74,.28,;-2.36,-1.13,;-1.22,-2.16,;-1.22,-3.7,;.12,-4.47,;1.45,-3.7,;2.91,-4.18,;3.82,-2.93,;2.91,-1.69,;1.45,-2.16,;.12,-1.39,;-.2,.12,;.88,1.2,;2.37,.81,;3.46,1.89,;3.06,3.38,;4.15,4.47,;5.64,4.07,;7.13,3.67,;1.57,3.78,;.49,2.69,)|

BDBM493248

OC1CCN(CC1)C(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.28,wD:21.24,(-7.9,1.61,;-6.36,1.61,;-5.59,2.94,;-4.05,2.94,;-3.28,1.61,;-4.05,.28,;-5.59,.28,;-1.74,1.61,;-.97,2.94,;-.97,.28,;-1.59,-1.13,;-.45,-2.16,;-.45,-3.7,;.89,-4.47,;2.22,-3.7,;3.68,-4.18,;4.59,-2.93,;3.68,-1.69,;2.22,-2.16,;.89,-1.39,;.57,.12,;1.65,1.2,;3.14,.81,;4.23,1.89,;3.83,3.38,;4.92,4.47,;6.41,4.07,;7.9,3.67,;2.34,3.78,;1.26,2.69,)|

BDBM493078

OC1CN(C1)C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.27,wD:20.23,(-6.65,-3.16,;-6.07,-1.74,;-6.67,-.32,;-5.27,.28,;-4.65,-1.14,;-4.5,1.62,;-5.27,2.95,;-2.96,1.62,;-2.19,.28,;-2.82,-1.12,;-1.68,-2.16,;-1.69,-3.7,;-.36,-4.47,;.98,-3.71,;2.44,-4.19,;3.35,-2.95,;2.45,-1.7,;.98,-2.17,;-.35,-1.39,;-.66,.12,;.43,1.2,;1.92,.81,;3.01,1.9,;2.61,3.38,;3.7,4.47,;5.18,4.07,;6.67,3.67,;1.12,3.78,;.03,2.69,)|

BDBM493167

OCC(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-8.17,2.37,;-7.4,3.71,;-5.86,3.71,;-5.09,5.04,;-5.09,2.37,;-3.55,2.37,;-2.78,1.04,;-3.55,-.29,;-1.24,1.04,;-.47,-.29,;-1.1,-1.7,;.04,-2.73,;.04,-4.27,;1.38,-5.04,;2.71,-4.27,;4.18,-4.75,;5.08,-3.5,;4.18,-2.26,;2.71,-2.73,;1.38,-1.96,;1.06,-.45,;2.09,.69,;3.59,.37,;4.63,1.51,;4.15,2.98,;5.18,4.12,;6.69,3.8,;8.17,3.4,;2.64,3.3,;1.61,2.15,)|

BDBM493192

OCC12CCC(CC1)(C2)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:28.33,wD:25.29,(-1.35,6.37,;-2.89,6.37,;-3.66,5.04,;-2.89,3.71,;-3.66,2.37,;-5.2,2.37,;-5.97,3.71,;-5.2,5.04,;-4.75,3.95,;-5.97,1.04,;-5.2,-.29,;-5.97,-1.63,;-3.66,-.29,;-2.89,-1.63,;-3.52,-3.03,;-2.37,-4.06,;-2.37,-5.6,;-1.04,-6.37,;.29,-5.6,;1.76,-6.08,;2.66,-4.83,;1.76,-3.59,;.29,-4.06,;-1.04,-3.29,;-1.36,-1.79,;-.27,-.7,;1.22,-1.1,;2.31,-.01,;1.91,1.48,;3,2.57,;4.48,2.17,;5.97,1.77,;.42,1.88,;-.67,.79,)|

BDBM493133

OCC1CCN(CC1)C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.30,wD:23.26,(-7.79,5.71,;-6.25,5.71,;-5.48,4.37,;-3.94,4.37,;-3.17,3.04,;-3.94,1.71,;-5.48,1.71,;-6.25,3.04,;-3.17,.37,;-3.94,-.96,;-1.63,.37,;-.86,-.96,;-1.48,-2.37,;-.34,-3.4,;-.34,-4.94,;.99,-5.71,;2.33,-4.94,;3.79,-5.41,;4.7,-4.17,;3.79,-2.92,;2.33,-3.4,;.99,-2.63,;.67,-1.12,;1.7,.02,;3.21,-.3,;4.24,.85,;3.76,2.31,;4.79,3.46,;6.3,3.14,;7.79,2.82,;2.26,2.63,;1.23,1.49,)|

BDBM493089

OCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:22.25,wD:19.21,(-7.9,-1.05,;-6.36,-1.05,;-5.59,.28,;-4.05,.28,;-3.28,1.62,;-4.05,2.95,;-1.74,1.62,;-.97,.28,;-1.6,-1.12,;-.46,-2.16,;-.47,-3.7,;.86,-4.47,;2.2,-3.71,;3.66,-4.19,;4.58,-2.95,;3.68,-1.7,;2.21,-2.17,;.88,-1.39,;.57,.12,;1.65,1.2,;3.14,.81,;4.23,1.9,;3.83,3.38,;4.92,4.47,;6.41,4.07,;7.9,3.67,;2.34,3.78,;1.26,2.69,)|

BDBM493175

OCCNC(=O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.24,wD:18.20,(-7.02,4.17,;-6.25,2.83,;-4.71,2.83,;-3.94,1.5,;-2.4,1.5,;-1.63,2.83,;-1.63,.17,;-2.25,-1.24,;-1.11,-2.27,;-1.11,-3.81,;.22,-4.58,;1.56,-3.81,;3.02,-4.29,;3.93,-3.04,;3.02,-1.8,;1.56,-2.27,;.22,-1.5,;-.1,0,;.93,1.15,;2.44,.83,;3.47,1.97,;2.99,3.44,;4.02,4.58,;5.53,4.26,;7.02,3.86,;1.49,3.76,;.46,2.61,)|

BDBM420028

OCCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:18.21,wD:15.17,(-6.63,-10.86,;-5.86,-12.2,;-4.32,-12.2,;-3.55,-13.53,;-4.18,-14.94,;-3.04,-15.97,;-3.04,-17.51,;-1.7,-18.28,;-.37,-17.51,;1.1,-17.98,;2,-16.74,;1.1,-15.49,;-.37,-15.97,;-1.7,-15.2,;-2.02,-13.69,;-.93,-12.6,;.55,-13,;1.64,-11.91,;1.25,-10.42,;2.33,-9.33,;3.87,-9.33,;5.41,-9.33,;-.24,-10.03,;-1.33,-11.11,)|

BDBM493265

OC[C@@H]1CCCN1C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.29,wD:22.25,2.1,(-4.89,3.54,;-3.4,3.14,;-2.31,4.23,;-2.31,5.77,;-.85,6.24,;.06,5,;-.85,3.75,;-.45,2.26,;1.04,1.86,;-1.54,1.17,;-.93,-.92,;-1.84,-2.17,;-.93,-3.41,;-1.25,-4.92,;-.11,-5.95,;1.36,-5.47,;2.69,-6.24,;3.84,-5.21,;3.21,-3.8,;1.68,-3.97,;.53,-2.94,;.53,-1.4,;1.62,-.31,;3.11,-.7,;4.2,.38,;3.8,1.87,;4.89,2.96,;4.49,4.45,;4.09,5.94,;2.31,2.27,;1.22,1.18,)|

BDBM493214

OC[C@H]1CCCN1C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:25.29,wD:22.25,2.1,(-8.03,.81,;-6.54,1.2,;-5.45,.12,;-5.77,-1.39,;-4.44,-2.16,;-3.29,-1.13,;-3.92,.28,;-3.15,1.61,;-3.92,2.94,;-1.61,1.61,;-.84,.28,;-1.46,-1.13,;-.32,-2.16,;-.32,-3.7,;1.01,-4.47,;2.35,-3.7,;3.81,-4.18,;4.72,-2.93,;3.81,-1.69,;2.35,-2.16,;1.01,-1.39,;.69,.12,;1.78,1.2,;3.27,.81,;4.36,1.89,;3.96,3.38,;5.05,4.47,;6.54,4.07,;8.03,3.67,;2.47,3.78,;1.38,2.69,)|

BDBM493087

OC[C@H]1CC[C@@H](CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:5.8,27.31,wD:24.27,2.1,(-9.44,-1.05,;-8.67,.28,;-7.13,.28,;-6.36,-1.05,;-4.82,-1.05,;-4.05,.28,;-4.82,1.62,;-6.36,1.62,;-2.51,.28,;-1.74,1.62,;-2.51,2.95,;-.2,1.62,;.57,.28,;-.06,-1.12,;1.08,-2.16,;1.07,-3.7,;2.4,-4.47,;3.74,-3.71,;5.2,-4.19,;6.12,-2.95,;5.22,-1.7,;3.75,-2.17,;2.42,-1.39,;2.11,.12,;3.19,1.2,;4.68,.81,;5.77,1.9,;5.37,3.38,;6.46,4.47,;7.95,4.07,;9.44,3.67,;3.88,3.78,;2.8,2.69,)|

BDBM493128

OCc1ccc(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1 |r,wU:26.29,wD:23.25,(-8.94,6.37,;-7.4,6.37,;-6.63,5.04,;-5.09,5.04,;-4.32,3.71,;-5.09,2.37,;-4.32,1.04,;-2.78,1.04,;-2.01,-.29,;-2.78,-1.63,;-.47,-.29,;.3,-1.63,;-.33,-3.03,;.81,-4.06,;.81,-5.6,;2.15,-6.37,;3.48,-5.6,;4.95,-6.08,;5.85,-4.83,;4.95,-3.59,;3.48,-4.06,;2.15,-3.29,;1.83,-1.79,;2.86,-.64,;4.36,-.96,;5.4,.18,;4.92,1.64,;5.95,2.79,;7.46,2.47,;8.94,2.15,;3.41,1.97,;2.38,.82,;-6.63,2.37,;-7.4,3.71,)|

BDBM493066

OCc1ccc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1 |r,wU:25.28,wD:22.24,(-9.44,1.61,;-8.67,.28,;-7.13,.28,;-6.36,1.61,;-4.82,1.61,;-4.05,.28,;-2.51,.28,;-1.74,1.61,;-2.51,2.94,;-.2,1.61,;.57,.28,;-.05,-1.13,;1.09,-2.16,;1.09,-3.7,;2.43,-4.47,;3.76,-3.7,;5.22,-4.18,;6.13,-2.93,;5.22,-1.69,;3.76,-2.16,;2.43,-1.39,;2.11,.12,;3.19,1.2,;4.68,.81,;5.77,1.89,;5.37,3.38,;6.46,4.47,;7.95,4.07,;9.44,3.67,;3.88,3.78,;2.8,2.69,;-4.82,-1.06,;-6.36,-1.06,)|

BDBM493182

OCc1ccc(cc1)C(=O)c1ccc(cc1)-c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:31.36,wD:28.32,(-9.44,3.04,;-8.67,4.37,;-7.13,4.37,;-6.36,5.71,;-4.82,5.71,;-4.05,4.37,;-4.82,3.04,;-6.36,3.04,;-2.51,4.37,;-1.74,5.71,;-1.74,3.04,;-.2,3.04,;.57,1.71,;-.2,.37,;-1.74,.37,;-2.51,1.71,;.57,-.96,;-.05,-2.37,;1.09,-3.4,;1.09,-4.94,;2.43,-5.71,;3.76,-4.94,;5.22,-5.41,;6.13,-4.17,;5.22,-2.92,;3.76,-3.4,;2.43,-2.63,;2.11,-1.12,;3.19,-.03,;4.68,-.43,;5.77,.66,;5.37,2.15,;6.46,3.23,;7.95,2.84,;9.44,2.44,;3.88,2.54,;2.8,1.45,)|

BDBM505105

OCc1nc2ccc3[nH]ccc3c2n1C1CCC(CC1)C#N |(-5.4,3.9,;-3.94,3.43,;-3.62,1.92,;-4.65,.77,;-3.88,-.56,;-4.35,-2.02,;-3.32,-3.17,;-1.82,-2.85,;-.57,-3.75,;.68,-2.85,;.2,-1.38,;-1.34,-1.38,;-2.37,-.24,;-2.21,1.29,;-.88,2.06,;-.88,3.6,;.46,4.37,;1.79,3.6,;1.79,2.06,;.46,1.29,;3.13,4.37,;3.13,5.91,)|

BDBM493188

O[C@@H]1CCN(C1)C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.28,wD:21.24,1.0,(-5.4,-3.69,;-5.56,-2.16,;-6.9,-1.39,;-6.58,.12,;-5.05,.28,;-4.42,-1.13,;-4.28,1.61,;-5.05,2.94,;-2.74,1.61,;-1.97,.28,;-2.59,-1.13,;-1.45,-2.16,;-1.45,-3.7,;-.11,-4.47,;1.22,-3.7,;2.68,-4.18,;3.59,-2.93,;2.68,-1.69,;1.22,-2.16,;-.11,-1.39,;-.43,.12,;.66,1.2,;2.14,.81,;3.23,1.89,;2.83,3.38,;3.92,4.47,;5.41,4.07,;6.9,3.67,;1.35,3.78,;.26,2.69,)|

BDBM493102

O[C@H]1CCN(C1)C(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.28,1.0,wD:21.24,(-5.3,-3.8,;-5.47,-2.27,;-6.8,-1.5,;-6.48,0,;-4.95,.17,;-4.32,-1.24,;-4.18,1.5,;-4.95,2.83,;-2.64,1.5,;-1.87,.17,;-2.49,-1.24,;-1.35,-2.27,;-1.35,-3.81,;-.02,-4.58,;1.32,-3.81,;2.78,-4.29,;3.69,-3.04,;2.78,-1.8,;1.32,-2.27,;-.02,-1.5,;-.34,0,;.69,1.15,;2.2,.83,;3.23,1.97,;2.76,3.44,;3.79,4.58,;5.29,4.26,;6.8,3.94,;1.25,3.76,;.22,2.61,)|

BDBM50527407

O[C@H]1CC[C@@H](CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,4.7,wD:26.30,1.0,(24.62,-9.21,;26.16,-9.22,;26.93,-10.55,;28.47,-10.56,;29.24,-9.23,;28.47,-7.89,;26.94,-7.89,;30.78,-9.23,;31.55,-10.56,;30.78,-11.9,;33.09,-10.56,;33.86,-11.89,;33.24,-13.29,;34.38,-14.31,;34.38,-15.86,;35.71,-16.63,;37.04,-15.86,;38.52,-16.34,;39.43,-15.08,;38.52,-13.83,;37.04,-14.31,;35.7,-13.55,;35.38,-12.05,;36.41,-10.9,;35.93,-9.45,;36.97,-8.3,;38.48,-8.62,;39.51,-7.48,;41.02,-7.81,;42.53,-8.14,;38.95,-10.09,;37.92,-11.23,)|

BDBM493107

O[C@H]1CC[C@H](CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:4.7,26.30,1.0,wD:23.26,(-8.94,.17,;-7.4,.17,;-6.63,1.5,;-5.09,1.5,;-4.32,.17,;-5.09,-1.17,;-6.63,-1.17,;-2.78,.17,;-2.01,1.5,;-2.78,2.83,;-.47,1.5,;.3,.17,;-.33,-1.24,;.81,-2.27,;.81,-3.81,;2.15,-4.58,;3.48,-3.81,;4.95,-4.29,;5.85,-3.04,;4.95,-1.8,;3.48,-2.27,;2.15,-1.5,;1.83,0,;2.86,1.15,;4.36,.83,;5.4,1.97,;4.92,3.44,;5.95,4.58,;7.46,4.26,;8.94,3.86,;3.41,3.76,;2.38,2.61,)|

BDBM493097

O[C@H]1C[C@@H](C1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.28,3.5,wD:21.24,1.0,(-8.5,.17,;-6.96,.17,;-5.87,-.92,;-4.78,.17,;-5.87,1.25,;-3.24,.17,;-2.47,1.5,;-3.24,2.83,;-.93,1.5,;-.16,.17,;-.79,-1.24,;.35,-2.27,;.35,-3.81,;1.69,-4.58,;3.02,-3.81,;4.49,-4.29,;5.39,-3.04,;4.49,-1.8,;3.02,-2.27,;1.69,-1.5,;1.37,0,;2.4,1.15,;3.9,.83,;4.93,1.97,;4.46,3.44,;5.49,4.58,;7,4.26,;8.5,3.94,;2.95,3.76,;1.92,2.61,)|

BDBM493156

O\N=C(/CC1CCCCC1)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:24.27,(-3.59,5.04,;-2.81,3.72,;-3.56,2.38,;-5.1,2.38,;-5.87,1.04,;-7.41,1.04,;-8.18,-.29,;-7.41,-1.63,;-5.87,-1.63,;-5.1,-.29,;-2.78,1.05,;-1.24,1.05,;-.48,-.29,;-1.11,-1.69,;.03,-2.73,;.02,-4.27,;1.35,-5.04,;2.69,-4.28,;4.15,-4.76,;5.06,-3.52,;4.16,-2.27,;2.7,-2.74,;1.37,-1.96,;1.05,-.46,;2.09,.68,;3.59,.36,;4.63,1.5,;4.16,2.96,;5.19,4.1,;6.7,3.78,;8.18,3.42,;2.65,3.29,;1.62,2.15,)|

BDBM493171

O\N=C(/NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C1CC1 |r,wU:20.23,wD:17.19,(-2.12,4.17,;-3.66,4.17,;-4.43,2.83,;-3.66,1.5,;-2.12,1.5,;-1.35,.17,;-1.97,-1.24,;-.83,-2.27,;-.83,-3.81,;.5,-4.58,;1.84,-3.81,;3.3,-4.29,;4.21,-3.04,;3.3,-1.8,;1.84,-2.27,;.5,-1.5,;.18,0,;1.22,1.15,;2.72,.83,;3.75,1.97,;3.28,3.44,;4.31,4.58,;5.81,4.26,;7.3,3.86,;1.77,3.76,;.74,2.61,;-5.97,2.83,;-7.3,3.6,;-7.3,2.06,)|

BDBM493077

O\N=C(/NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)c1ccccc1 |r,wU:20.23,wD:17.19,(-.83,-6.34,;-2.37,-6.34,;-3.14,-7.67,;-2.37,-9.01,;-.83,-9.01,;-.06,-10.34,;-.7,-11.75,;.44,-12.78,;.44,-14.32,;1.77,-15.1,;3.1,-14.33,;4.57,-14.82,;5.48,-13.57,;4.58,-12.32,;3.11,-12.79,;1.78,-12.02,;1.47,-10.51,;2.56,-9.42,;4.04,-9.82,;5.13,-8.73,;4.73,-7.24,;5.82,-6.15,;7.31,-6.55,;8.8,-6.95,;3.25,-6.84,;2.16,-7.93,;-4.68,-7.67,;-5.45,-6.34,;-6.99,-6.34,;-7.76,-7.67,;-6.99,-9.01,;-5.45,-9.01,)|

BDBM493164

O\N=C(\Cc1ccccc1)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:24.27,(-1.24,4.19,;-2.78,4.19,;-3.56,2.86,;-5.1,2.86,;-5.87,1.53,;-7.41,1.53,;-8.18,.19,;-7.41,-1.14,;-5.87,-1.14,;-5.1,.19,;-2.79,1.52,;-1.25,1.52,;-.49,.18,;-1.12,-1.22,;.02,-2.26,;.01,-3.8,;1.34,-4.57,;2.68,-3.81,;4.14,-4.29,;5.05,-3.05,;4.15,-1.8,;2.69,-2.27,;1.36,-1.49,;1.04,.01,;2.08,1.15,;3.58,.83,;4.62,1.97,;4.15,3.43,;5.18,4.57,;6.69,4.25,;8.18,3.89,;2.64,3.76,;1.61,2.62,)|

BDBM493287

O\N=C(\NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C1CCCCC1 |r,wU:20.23,wD:17.19,(-1.02,5.46,;-.25,4.12,;-1.02,2.79,;-.25,1.46,;-1.02,.12,;-.25,-1.21,;-.88,-2.62,;.27,-3.65,;.27,-5.19,;1.6,-5.96,;2.94,-5.19,;4.4,-5.66,;5.31,-4.42,;4.4,-3.17,;2.94,-3.65,;1.6,-2.88,;1.28,-1.37,;2.37,-.28,;3.86,-.68,;4.95,.41,;4.55,1.89,;5.64,2.98,;5.24,4.47,;4.84,5.96,;3.06,2.29,;1.97,1.2,;-2.56,2.79,;-3.33,4.12,;-4.87,4.12,;-5.64,2.79,;-4.87,1.46,;-3.33,1.46,)|

BDBM493076

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