SMILES for Protein kinase C theta type

CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2cc(OC[C@@H]3CCCO3)ccc2F)c2c(N)ncnc12 |r,wU:21.22,wD:11.14,9.9,(4.28,-11.46,;5,-10.46,;6.22,-10.59,;4.36,-9.06,;2.83,-8.9,;2.2,-7.5,;3.1,-6.26,;4.64,-6.41,;5.27,-7.81,;2.74,-4.76,;3.54,-3.45,;2.24,-2.7,;1.42,-3.96,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;5.86,4.56,;6.43,5.99,;7.96,6.21,;9.01,5.1,;10.39,5.78,;10.17,7.31,;8.66,7.57,;3.38,5.55,;1.86,5.34,;1.29,3.91,;.07,3.74,;.3,.77,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|

BDBM50157628

CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2cccc(OC[C@@H]3CCCO3)c2F)c2c(N)ncnc12 |r,wD:11.14,23.24,9.9,(4.28,-11.46,;5,-10.46,;6.22,-10.59,;4.36,-9.06,;2.83,-8.9,;2.2,-7.5,;3.1,-6.26,;4.64,-6.41,;5.27,-7.81,;2.74,-4.76,;3.54,-3.45,;2.24,-2.7,;1.42,-3.96,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;3.38,5.55,;1.86,5.34,;.91,6.55,;1.49,7.98,;.54,9.2,;-.98,9.12,;-1.51,10.57,;-.3,11.52,;.98,10.66,;1.29,3.91,;.07,3.74,;.3,.77,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|

BDBM35156

CC(=O)N1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM35146

CC(=O)NC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50196940

CC(=O)NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)CC1 |(21.7,-37.45,;20.37,-38.22,;20.36,-39.76,;19.03,-37.45,;19.04,-35.91,;17.7,-35.14,;16.37,-35.9,;15.04,-35.13,;15.05,-33.6,;13.71,-32.83,;13.71,-31.29,;12.37,-30.52,;11.04,-31.3,;9.7,-30.52,;8.37,-31.29,;7.03,-30.52,;5.7,-31.29,;4.37,-30.52,;3.04,-31.28,;3.03,-32.83,;4.38,-33.6,;5.7,-32.82,;7.04,-33.59,;9.7,-28.98,;11.03,-28.21,;12.37,-28.97,;13.7,-28.2,;15.04,-28.96,;13.7,-26.66,;16.37,-32.82,;17.71,-33.59,)|

BDBM50525598

CC(C)(C#N)c1cccc(c1)-c1ccnc2[nH]ncc12

BDBM50525584

CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12

BDBM50525588

CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ncc12

BDBM50391643

CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c12)S(C)(=O)=O

BDBM50401152

CC(C)(C)NS(=O)(=O)c1cncc(c1)-c1ccn2nc(N)nc2c1

BDBM50240307

CC(C)(C)OC(=O)N1CCN(C(C1)c1ccccc1)c1ccc(c(n1)-n1c2cccnc2[nH]c1=O)[N+]([O-])=O |(37.81,-23.24,;36.48,-24.01,;36.47,-25.55,;37.8,-24.77,;35.15,-23.24,;33.81,-24,;33.81,-25.54,;32.48,-23.23,;32.48,-21.69,;31.14,-20.91,;29.82,-21.69,;29.81,-23.23,;31.14,-24,;28.49,-24,;27.15,-23.22,;25.82,-23.99,;25.81,-25.53,;27.16,-26.3,;28.48,-25.53,;28.48,-20.92,;28.48,-19.37,;27.14,-18.61,;25.81,-19.38,;25.81,-20.92,;27.15,-21.69,;24.48,-21.69,;24.32,-23.22,;25.34,-24.36,;24.87,-25.81,;23.36,-26.13,;22.34,-24.99,;22.82,-23.53,;22.05,-22.2,;23.08,-21.06,;22.76,-19.55,;25.03,-18.03,;25.81,-16.68,;23.47,-18.04,)|

BDBM50573025

CC(C)(C)Oc1ncncc1CNc1cc(N[C@@H]2CC[C@H](O)CC2)c(cn1)C#N |r,wU:20.21,17.17,(29.63,-18.06,;30.41,-19.4,;31.18,-18.05,;29.08,-20.16,;31.74,-20.18,;31.73,-21.71,;30.39,-22.47,;30.37,-24.01,;31.7,-24.8,;33.04,-24.03,;33.06,-22.49,;34.39,-21.73,;35.72,-22.51,;37.05,-21.75,;37.06,-20.21,;38.4,-19.44,;38.4,-17.88,;39.75,-17.11,;41.09,-17.87,;42.43,-17.11,;42.42,-15.57,;43.77,-14.81,;41.1,-14.79,;39.76,-15.57,;39.73,-20.21,;39.72,-21.75,;38.39,-22.52,;41.06,-19.44,;42.4,-18.68,)|

BDBM50387345

CC(C)(C)[C@H]1CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N |r|

BDBM50300690

CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1

BDBM50334268

CC(C)(C)c1ccc(cc1)C(=O)Nc1cn2cc(ccc2n1)-n1ccnc1

BDBM5931

CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1

BDBM50525590

CC(C)(CN)c1cccc(c1)-c1ccnc2[nH]ncc12

BDBM50573022

CC(C)(F)c1ncncc1CNc1cc(N[C@@H]2CC[C@H](O)CC2)c(cn1)C#N |r,wU:19.20,16.16,(31.05,-5.62,;30.29,-6.95,;31.83,-6.94,;28.96,-6.17,;30.28,-8.49,;28.93,-9.25,;28.92,-10.79,;30.24,-11.57,;31.59,-10.8,;31.61,-9.27,;32.94,-8.5,;34.27,-9.29,;35.6,-8.53,;35.61,-6.99,;36.95,-6.22,;36.95,-4.66,;38.3,-3.89,;39.64,-4.65,;40.98,-3.89,;40.97,-2.35,;42.32,-1.59,;39.65,-1.57,;38.31,-2.35,;38.28,-6.99,;38.27,-8.53,;36.94,-9.3,;39.61,-6.22,;40.95,-5.46,)|

BDBM50573042

CC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1 |r|

BDBM50386693

CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12

BDBM50391907

CC(C)(N)CNc1nc(cc2cnccc12)-c1cccnc1

BDBM50391908

CC(C)(N)CNc1nc(cc2cnccc12)-c1ccnc(N)c1

BDBM50391898

CC(C)(N)CNc1nc(cc2cnccc12)-c1ccncc1

BDBM50391911

CC(C)(N)CNc1nc(cc2cnccc12)-c1ccncc1Cl

BDBM50391910

CC(C)(N)CNc1nc(cc2cnccc12)-c1ccncc1F

BDBM50028034

CC(C)(N)CNc1nc(nc2cnccc12)-c1ccc2[nH]ncc2c1

BDBM50028033

CC(C)(N)CNc1nc(nc2cnccc12)-c1ccncc1

BDBM50196939

CC(C)(Nc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O)c1ccccc1 |(8.51,-19.67,;7.75,-21,;6.98,-22.34,;9.08,-21.78,;10.41,-21.01,;10.41,-19.46,;11.74,-18.69,;13.08,-19.46,;13.08,-21.01,;14.41,-21.77,;14.42,-23.31,;15.75,-24.08,;15.75,-25.61,;17.08,-26.38,;18.42,-25.62,;19.75,-26.39,;19.75,-27.93,;18.42,-24.07,;17.08,-23.3,;11.74,-21.78,;14.41,-18.68,;15.75,-19.44,;14.4,-17.14,;6.4,-20.23,;6.41,-18.68,;5.07,-17.91,;3.73,-18.69,;3.74,-20.24,;5.08,-21.01,)|

BDBM50335231

CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|

BDBM50358430

CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12

BDBM50240300

CC(C)CC1CCCN1c1ccc(F)c(n1)-n1c2cccnc2[nH]c1=O |(49.12,-23.7,;50.26,-22.67,;51.73,-23.14,;49.94,-21.17,;51.08,-20.13,;52.59,-20.45,;53.36,-19.12,;52.32,-17.97,;50.92,-18.61,;49.58,-17.84,;49.58,-16.29,;48.24,-15.52,;46.91,-16.29,;45.58,-15.52,;46.91,-17.84,;48.25,-18.61,;45.58,-18.61,;45.42,-20.14,;46.44,-21.27,;45.97,-22.73,;44.46,-23.05,;43.44,-21.9,;43.92,-20.45,;43.15,-19.12,;44.18,-17.98,;43.86,-16.47,)|

BDBM50164188

CC(C)CN1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O

BDBM50573682

CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1 |r|

BDBM50427380

CC(C)C[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM50427383

CC(C)C[C@@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|

BDBM50387354

CC(C)C[C@H]1CN(CCN1)c1cc(C)cc(n1)C(=O)c1cccnc1N |r|

BDBM50387328

CC(C)C[C@H]1CN(CCN1)c1ccc(-c2ccccc2)c(n1)C(=O)c1cccnc1N |r|

BDBM50387329

CC(C)C[C@H]1CN(CCN1)c1ccc(C2CC2)c(n1)C(=O)c1cccnc1N |r|

BDBM50387353

CC(C)C[C@H]1CN(CCN1)c1ccc(Cc2ccccc2)c(n1)C(=O)c1cccnc1N |r|

BDBM50387349

CC(C)C[C@H]1CN(CCN1)c1ccc(Cl)c(n1)C(=O)c1cccnc1N |r|

BDBM50427379

CC(C)C[C@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM50387350

CC(C)C[C@H]1CN(CCN1)c1ccc(OC(F)F)c(n1)C(=O)c1cccnc1N |r|

BDBM50387351

CC(C)C[C@H]1CN(CCN1)c1ccc(OCC(F)(F)F)c(n1)C(=O)c1cccnc1N |r|

BDBM50387330

CC(C)C[C@H]1CN(CCN1)c1ccc(c(n1)C(=O)c1cccnc1N)C(F)(F)F |r|

BDBM50427382

CC(C)C[C@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|

BDBM50387346

CC(C)C[C@H]1CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N |r|

BDBM50427378

CC(C)C[C@H]1CN(C[C@@H](C)N1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM50427377

CC(C)C[C@H]1CN(C[C@H](C)N1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM50311949

CC(C)N(C(C)C)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM50301694

CC(C)N1CCN(Cc2cc(co2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50517665

CC(C)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |TLB:8:9:36:6.7.35,8:7:4.9.10:36,THB:3:4:36:6.7.35,35:7:4:10.11.36,35:11:4:6.8.7,(8.65,-28.79,;10.1,-29.31,;10.38,-30.83,;11.28,-28.32,;12.73,-28.84,;14.47,-28.97,;14.93,-30.31,;16.07,-31.17,;14.44,-31.19,;14,-29.74,;15.22,-28.74,;16.84,-28.77,;18.18,-28,;19.51,-28.77,;19.52,-30.31,;18.19,-31.08,;18.19,-32.63,;16.85,-33.39,;16.85,-34.93,;15.52,-35.7,;14.19,-34.93,;12.85,-35.69,;12.85,-37.24,;14.2,-38.01,;15.52,-37.23,;16.86,-38,;16.86,-39.54,;16.87,-40.95,;15.62,-40.57,;18.12,-40.56,;19.52,-33.4,;20.86,-32.62,;20.85,-31.07,;22.18,-30.3,;23.51,-29.52,;17.27,-30.22,;15.62,-28.03,)|

BDBM50235286

CC(C)NCc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1 |t:14|

BDBM50391909

CC(C)Nc1cc(ccn1)-c1cc2cnccc2c(NCC(C)(C)N)n1

BDBM251545

CC(C)Oc1ccnc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(C)(N)CC2)c1C#N

BDBM50517659

CC(C)Oc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:33.35,wD:30.31,TLB:38:37:26:24.23.22,THB:38:23:27.37.39:26,22:23:27:39.21.26,22:21:27:24.38.23,28:27:26:24.23.22,(65.99,-41.77,;64.65,-41,;63.32,-41.78,;64.65,-39.46,;63.31,-38.7,;61.98,-39.47,;60.64,-38.7,;60.64,-37.16,;61.97,-36.39,;63.3,-37.16,;64.64,-36.4,;64.64,-34.86,;65.97,-34.09,;67.31,-34.86,;68.65,-34.09,;68.64,-32.54,;69.97,-31.76,;71.3,-30.98,;67.3,-31.77,;67.3,-30.23,;65.96,-29.47,;64.63,-30.23,;65.05,-31.68,;63.86,-32.64,;62.71,-31.77,;62.26,-30.43,;63.41,-29.49,;60.51,-30.3,;59.06,-29.78,;58.79,-28.26,;57.34,-27.74,;57.07,-26.23,;55.63,-25.71,;54.45,-26.69,;53,-26.17,;54.72,-28.21,;56.17,-28.74,;61.78,-31.2,;62.23,-32.65,;63.01,-30.2,;65.98,-32.54,)|

BDBM35160

CC(C)S(=O)(=O)N1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM35144

CC(C)S(=O)(=O)NC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50517655

CC(C)Sc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:33.35,wD:30.31,TLB:38:37:26:24.23.22,THB:38:23:27.37.39:26,22:23:27:39.21.26,22:21:27:24.38.23,28:27:26:24.23.22,(65.38,-20.16,;64.05,-19.4,;62.71,-20.17,;64.04,-17.86,;62.7,-17.09,;61.38,-17.86,;60.03,-17.09,;60.04,-15.55,;61.37,-14.78,;62.7,-15.56,;64.03,-14.79,;64.04,-13.25,;65.37,-12.48,;66.7,-13.25,;68.04,-12.48,;68.04,-10.93,;69.36,-10.15,;70.69,-9.38,;66.7,-10.17,;66.7,-8.63,;65.36,-7.86,;64.02,-8.63,;64.45,-10.08,;63.26,-11.03,;62.11,-10.16,;61.65,-8.82,;62.8,-7.88,;59.91,-8.69,;58.46,-8.17,;58.19,-6.66,;56.74,-6.13,;56.47,-4.62,;55.03,-4.1,;53.84,-5.09,;52.4,-4.56,;54.11,-6.61,;55.56,-7.14,;61.18,-9.6,;61.62,-11.04,;62.4,-8.59,;65.37,-10.94,)|

BDBM50387344

CC(C)[C@@H]1CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N |r|

BDBM50374189

CC(C)[C@@H]1N(C)c2ccc3c(C)nn4cc(C[C@@H](CO)NC1=O)c2c34

BDBM50374191

CC(C)[C@@H]1N(C)c2ccc3c(nn4cc(C[C@@H](CO)NC1=O)c2c34)C(F)(F)F

BDBM50374190

CC(C)[C@@H]1N(C)c2ccc3cnn4cc(C[C@@H](CO)NC1=O)c2c34

BDBM50057511

CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23

BDBM50092015

CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=S)c23

BDBM50427369

CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1ccc(Cl)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM50427370

CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM50427368

CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1ccc(c(n1)-c1n[nH]c2ncccc12)C(F)(F)F |r|

BDBM50427366

CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1C#N |r|

BDBM50427365

CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1CO |r|

BDBM50427363

CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1Cl |r|

BDBM50427364

CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1F |r|

BDBM50427367

CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O |r|

BDBM50427373

CC(C)[C@@](C)(O)[C@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM50427384

CC(C)[C@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|

BDBM50387343

CC(C)[C@H]1CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N |r|

BDBM50427374

CC(C)[C@](C)(O)[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM50427375

CC(C)[C@](C)(O)[C@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM50049445

CC(C)c1cc2OCC3=NNC(=O)C(C)N3c2cc1NC1CNC1 |t:8|

BDBM50393231

CC(C)c1ccc2nc(nc(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c2c1)N1CCN(C)CC1 |t:11|

BDBM50393216

CC(C)n1cc(C2=C(C(=O)NC2=O)c2nc(nc3ccccc23)N2CCN(C)CC2)c2ccccc12 |t:6|

BDBM36409

CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12

BDBM50525600

CC(CN)(CC#C)c1cccc(c1)-c1ccnc2[nH]ncc12

BDBM50573044

CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1 |r|

BDBM50053789

CC(N)CNc1ccc2OCC3=NNC(=O)CN3c2c1 |t:11|

BDBM50208911

CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3ccccc3)ncc12 |r|

BDBM50572994

CC1(C)CC(CC(C)(C)N1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N

BDBM50327946

CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cccc(O)c4)O[C@@]1(C3)O2 |r|

BDBM50327944

CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2 |r|

BDBM50387342

CC1(C)CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N

BDBM24773

CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12

BDBM50573027

CC1(C)C[C@@H](CC(C)(C)[C@@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wD:9.10,4.11,(16.5,-7.5,;15.98,-6.06,;17.5,-5.78,;14.65,-6.83,;13.31,-6.06,;13.31,-4.52,;14.65,-3.75,;15.63,-2.56,;13.65,-2.57,;15.98,-4.52,;17.31,-3.74,;11.98,-6.83,;11.98,-8.37,;10.65,-9.14,;10.65,-10.68,;9.32,-11.45,;9.32,-12.99,;7.98,-13.75,;7.98,-15.29,;6.64,-16.06,;5.32,-15.29,;5.32,-13.75,;6.64,-12.98,;6.64,-11.44,;5.15,-11.04,;6.25,-9.95,;7.98,-10.67,;11.98,-11.45,;13.32,-10.68,;13.32,-9.14,;14.65,-8.37,;15.98,-7.6,)|

BDBM50573028

CC1(C)C[C@@H](CC(C)(C)[C@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:9.10,wD:4.11,(27,-8.26,;26.47,-6.82,;27.99,-6.54,;25.14,-7.59,;23.81,-6.82,;23.8,-5.28,;25.14,-4.51,;26.13,-3.33,;24.15,-3.33,;26.47,-5.28,;27.81,-4.51,;22.47,-7.59,;22.47,-9.13,;21.14,-9.9,;21.14,-11.44,;19.81,-12.21,;19.81,-13.75,;18.47,-14.51,;18.47,-16.05,;17.14,-16.82,;15.81,-16.05,;15.81,-14.51,;17.14,-13.74,;17.13,-12.2,;15.64,-11.8,;16.74,-10.71,;18.47,-11.43,;22.47,-12.21,;23.81,-11.44,;23.81,-9.9,;25.14,-9.13,;26.47,-8.36,)|

BDBM50573029

CC1(C)C[C@@H](CC[C@@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573033

CC1(C)C[C@@H](CC[C@@H]1O)Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573030

CC1(C)C[C@@H](CC[C@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573032

CC1(C)C[C@H](CC[C@@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573031

CC1(C)C[C@H](CC[C@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50164191

CC1(C)NC(=O)c2ccc(cc2N1CC1CC1)-n1c2cccnc2[nH]c1=O

BDBM50166602

CC1(C)NC(=O)c2ccc(cc2N1CC1CCCC1)-n1c2cccnc2[nH]c1=O

BDBM50164293

CC1(C)NC(=O)c2ccc(cc2N1CCc1ccccc1)-n1c2cccnc2[nH]c1=O

BDBM50166601

CC1(C)NC(=O)c2ccc(cc2N1Cc1ccccc1)-n1c2cccnc2[nH]c1=O

BDBM50164291

CC1(C)NC(=O)c2ccc(cc2N1Cc1cccnc1)-n1c2cccnc2[nH]c1=O

BDBM50163919

CC1(C)NC(=O)c2ccc(cc2N1c1ccccc1)-n1c2cccnc2[nH]c1=O

BDBM50235816

CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc12

BDBM50573038

CC1(C)[C@@H](C[C@@H]1C(N)=O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573039

CC1(C)[C@@H](C[C@H]1C(N)=O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573037

CC1(C)[C@@H](O)C[C@@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573034

CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573043

CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cncnc2OCC(F)F)ncc1C#N |r|

BDBM50573041

CC1(C)[C@H](C[C@@H]1C(N)=O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573040

CC1(C)[C@H](C[C@H]1C(N)=O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573036

CC1(C)[C@H](O)C[C@@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM50573035

CC1(C)[C@H](O)C[C@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|

BDBM251493

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1cc(ccc1C(F)(F)F)N1CCOCC1

BDBM251521

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(N)ncc1Cl

BDBM251568

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(NCCO)ccc1C(F)(F)F

BDBM251569

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(OCCO)ccc1C(F)(F)F

BDBM251455

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(cc2ccccc12)N1CCOCC1

BDBM251465

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)C1CC(F)(F)C1

BDBM251466

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)C1CC1

BDBM251560

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)N1C2CCC1COC2

BDBM251554

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)N1CC(O)C1

BDBM251488

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)N1CCOCC1

BDBM251474

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1F)C#N

BDBM251497

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(nc2ccccc12)N1CCOCC1

BDBM251520

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ncc1C(F)(F)F)C#N

BDBM251496

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ncc1C(F)(F)F)C1=CCOCC1 |t:38|

BDBM251462

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ncc1C(F)(F)F)N1CCOCC1

BDBM251519

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ncc1F)C(N)=O

BDBM251509

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ncc1F)N1CCC(F)(F)CC1

BDBM251511

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ncc1F)N1CCOCC1

BDBM251514

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nccc(C#N)c1C(F)(F)F

BDBM251486

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nccc(C#N)c1F

BDBM251535

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nccc(CO)c1C(F)(F)F

BDBM251525

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nccc(Cl)c1C(F)(F)F

BDBM251550

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nccc(OC(F)(F)F)c1C#N

BDBM251546

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nccc(OC2CC2)c1C#N

BDBM251551

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nccc(Oc2ccccc2)c1C#N

BDBM251503

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nccc2ccc(Cl)cc12

BDBM251499

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nccc2ccc(F)cc12

BDBM251475

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1C#N

BDBM251460

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1C(F)(F)F

BDBM251469

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1Cl

BDBM251470

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1F

BDBM251461

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F

BDBM251489

CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncnc2ccc(F)cc12

BDBM251553

CC1(N)CCN(CC1F)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1C(F)(F)F

BDBM251557

CC1(N)CCN(CC1F)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F

BDBM251538

CC1CN(CCO1)c1ccc(c(n1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1)C(F)(F)F

BDBM50049430

CC1N2C(COc3cc(C)c(NC4CNC4)cc23)=NNC1=O |c:20|

BDBM50049446

CC1N2C(COc3cc(F)c(NC4CNC4)cc23)=NNC1=O |c:20|

BDBM50049442

CC1N2C(COc3cc(c(CC4CNC4)cc23)C(F)(F)F)=NNC1=O |c:23|

BDBM50028440

CC1N2C(COc3cc(c(NC4(C)CN(C)C4)cc23)-c2ccccc2)=NNC1=O |c:28|

BDBM50049444

CC1N2C(COc3cc(c(NC4CNC4)cc23)C(F)(F)F)=NNC1=O |c:23|

BDBM50049443

CC1N2C(COc3cc(c(OC4CNC4)cc23)C(F)(F)F)=NNC1=O |c:23|

BDBM50049434

CC1N2C(COc3ccc(NC4CNC4)cc23)=NNC1=O |c:19|

BDBM50525589

CCC(C)(C#N)c1cccc(c1)-c1ccnc2[nH]ncc12

BDBM50525593

CCC(C)(CN)c1cc(C)cc(c1)-c1ccnc2[nH]ncc12

BDBM50525604

CCC(C)(CN)c1cccc(c1)-c1ccnc2[nH]nc(C)c12

BDBM50525603

CCC(C)(CN)c1cccc(c1)-c1ccnc2[nH]nc(Cl)c12

BDBM50525602

CCC(C)(CN)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F

BDBM50525599

CCC(C)(CN)c1cccc(c1)-c1ccnc2[nH]ncc12

BDBM50311950

CCC(C)NS(=O)(=O)Cc1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM251468

CCC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1C(F)(F)F

BDBM251510

CCC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1F

BDBM251476

CCC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F

BDBM50049433

CCC1N2C(COc3ccc(NC4CNC4)cc23)=NNC1=O |c:20|

BDBM50057512

CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12|

BDBM50097750

CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:22,t:12|

BDBM50015677

CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC |r|

BDBM50078563

CCCCCCCC(=O)O[C@H]1\C(CC2C[C@@H](OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O)=C\C(=O)OC |t:36|

BDBM50078564

CCCCCCCC(=O)O[C@H]1\C(CC2C[C@@H](OC(=O)C[C@H](O)CCO[C@@H](C[C@@H]3CCO[C@@H](O3)\C=C\C(C)(C)[C@]1(O)O2)C(C)(C)C)[C@@H](C)O)=C\C(=O)OC |t:34|

BDBM50078562

CCCCCCCC(=O)O[C@H]1\C(CC2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O)=C\C(=O)OC |t:36|

BDBM50099066

CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O |r,c:33,t:22|

BDBM50307104

CCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC |w:22.22,29.29|

BDBM50132247

CCCCCCCCCCCN1[C@@H](C(C)C)C(=O)O[C@H](CO)Cc2ccccc12

BDBM50132248

CCCCCCCCCCc1ccc2C[C@@H](CO)OC(=O)[C@H](C(C)C)N(C)c2c1

BDBM50057510

CCCCCCCCCCc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc2c1

BDBM50097751

CCCCCCCCCCc1ccc2N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)Cc2c1

BDBM50132246

CCCCCCCCCCc1cccc2N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)Cc12

BDBM50307103

CCCCCCCCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC |w:21.21,14.14|

BDBM50307105

CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC |r|

BDBM50185931

CCCCCCCCc1cccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CCc12

BDBM50229773

CCCCCCn1cc2CC[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c23

BDBM50229772

CCCCCCn1cc2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c23

BDBM50357492

CCCCOc1ccc(C=Cc2cc(C=Cc3ccc(O)c(OC)c3)n[nH]2)cc1OC |w:10.10,15.15|

BDBM50357493

CCCCOc1ccc(\C=C\c2cc(\C=C\c3ccc(OCCCC)c(OC)c3)on2)cc1OC

BDBM50311948

CCCN(CCC)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM50235830

CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1

BDBM25617

CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F

BDBM50525595

CCCc1cc(cc(c1)C(C)(CC)CN)-c1ccnc2[nH]ncc12

BDBM50387352

CCCc1ccc(nc1C(=O)c1cccnc1N)N1CCN[C@@H](CC(C)C)C1 |r|

BDBM50263265

CCN(CC)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM4814

CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C

BDBM50301692

CCN(CC)Cc1ccc(o1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM50311947

CCN(CC)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM26300

CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1

BDBM50097498

CCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(c3)-n3nnnc3C)ncc2F)C1 |r|

BDBM50355393

CCN1CCN(CC1)c1ccc(Nc2cc(ncn2)N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)cc1

BDBM50274385

CCN1CCN(CC\C=C\c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(cnc3c2)C#N)CC1

BDBM31085

CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1

BDBM50302036

CCN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50028432

CCN1CC[C@H]([C@@H](C)C1)c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1F |r,c:19|

BDBM50166598

CCN1c2cc(ccc2C(=O)NC1(C)C)-c1c(C)n[nH]c1C

BDBM50164176

CCN1c2cc(ccc2C(=O)NC1(C)C)-c1c[nH]c2ncccc12

BDBM50166600

CCN1c2cc(ccc2C(=O)NC1(C)C)-c1c[nH]nc1C

BDBM50164292

CCN1c2cc(ccc2C(=O)NC1(C)C)-c1cn[nH]c1

BDBM50164166

CCN1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O

BDBM50263266

CCNC(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM251539

CCOCC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1C(F)(F)F

BDBM251540

CCOCC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F

BDBM31090

CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C

BDBM50161957

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C

BDBM50255313

CCOc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM251562

CCOc1ccnc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(C)(N)CC2)c1C#N

BDBM251518

CCOc1ccnc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(C)(N)CC2)c1C(F)(F)F

BDBM251534

CCOc1ccnc(c1F)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1

BDBM50240305

CCOc1ccnc2[nH]c(=O)n(-c3nc(ccc3Cl)N3CCCNCC3)c12 |(9.86,-25.53,;10.33,-24.06,;9.3,-22.92,;7.8,-23.24,;7.33,-24.7,;5.81,-25.02,;4.79,-23.88,;5.27,-22.42,;4.5,-21.09,;5.53,-19.94,;5.21,-18.44,;6.93,-20.57,;8.27,-19.8,;9.61,-20.57,;10.94,-19.8,;10.94,-18.25,;9.6,-17.48,;8.27,-18.26,;6.94,-17.49,;12.28,-20.56,;13.54,-19.7,;15.02,-20.15,;15.59,-21.57,;14.82,-22.91,;13.3,-23.15,;12.17,-22.1,;6.77,-22.1,)|

BDBM35159

CCS(=O)(=O)N1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM35143

CCS(=O)(=O)NC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50201641

CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2C#N)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1

BDBM50517658

CCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:32.34,wD:29.30,TLB:37:36:25:23.22.21,THB:37:22:26.36.38:25,21:22:26:38.20.25,21:20:26:23.37.22,27:26:25:23.22.21,(43.48,-43.29,;42.14,-42.53,;42.14,-40.99,;40.8,-40.22,;39.47,-40.99,;38.13,-40.22,;38.13,-38.68,;39.47,-37.91,;40.79,-38.69,;42.13,-37.92,;42.13,-36.38,;43.46,-35.61,;44.8,-36.38,;46.14,-35.61,;46.13,-34.06,;47.46,-33.28,;48.79,-32.51,;44.8,-33.3,;44.79,-31.76,;43.45,-30.99,;42.12,-31.76,;42.55,-33.21,;41.35,-34.16,;40.2,-33.29,;39.75,-31.95,;40.9,-31.01,;38,-31.82,;36.56,-31.3,;36.28,-29.79,;34.83,-29.26,;34.56,-27.75,;33.12,-27.23,;31.94,-28.22,;30.49,-27.69,;32.21,-29.74,;33.66,-30.27,;39.28,-32.73,;39.72,-34.17,;40.5,-31.72,;43.47,-34.07,)|

BDBM50427385

CC[C@@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|

BDBM7533

CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|

BDBM25121

CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|

BDBM50299083

CC[S@](=O)c1ccc(cc1)-c1coc2ccc(cc12)-c1ccc(C)o1 |r|

BDBM50377811

CCc1c(Nc2c(cnc3sc(cc23)-c2ccccc2)C#N)ccc2[nH]ccc12

BDBM50258385

CCc1c(Nc2c(cncc2-c2ccc(OC)c(OC)c2)C#N)ccc2[nH]ccc12

BDBM50525594

CCc1cc(cc(c1)C(C)(CC)CN)-c1ccnc2[nH]ncc12

BDBM25013

CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|

BDBM50573017

CN(C)C(=O)[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:8.11,5.4,(50.96,-14.24,;51,-12.7,;52.35,-11.96,;49.68,-11.9,;49.72,-10.36,;48.33,-12.64,;47.01,-11.84,;45.66,-12.58,;45.64,-14.12,;46.95,-14.92,;48.3,-14.18,;44.29,-14.87,;44.26,-16.41,;42.91,-17.15,;42.88,-18.69,;41.54,-19.44,;41.51,-20.98,;40.16,-21.72,;40.13,-23.26,;38.79,-24.01,;37.47,-23.22,;37.5,-21.68,;38.84,-20.93,;38.87,-19.38,;37.33,-19.38,;38.1,-18.05,;40.22,-18.64,;44.2,-19.49,;45.55,-18.74,;45.57,-17.2,;46.92,-16.45,;48.27,-15.71,)|

BDBM50263219

CN(C)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM35135

CN(C)C1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50301693

CN(C)C1CCN(Cc2cc(co2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50313578

CN(C)C1CCN(Cc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)cc2)CC1

BDBM50313590

CN(C)C1CCN(Cc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)nc2)CC1

BDBM50313584

CN(C)C1CCN(Cc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)c2)CC1

BDBM50313596

CN(C)C1CCN(Cc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)n2)CC1

BDBM50355499

CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1 |t:31|

BDBM50049452

CN(C)CC(=O)Nc1ccc2OCC3=NNC(=O)CN3c2c1 |t:13|

BDBM50196931

CN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)CC1 |(6.51,-38.8,;5.18,-38.02,;3.85,-38.79,;5.18,-36.48,;3.85,-35.71,;2.52,-36.48,;1.19,-35.71,;1.19,-34.17,;-.14,-33.41,;-.14,-31.87,;-1.48,-31.1,;-2.82,-31.87,;-4.15,-31.1,;-5.48,-31.87,;-6.82,-31.1,;-8.15,-31.87,;-9.48,-31.09,;-10.82,-31.86,;-10.82,-33.4,;-9.48,-34.17,;-8.15,-33.4,;-6.81,-34.17,;-4.15,-29.56,;-2.82,-28.78,;-1.48,-29.55,;-.15,-28.77,;1.19,-29.54,;-.16,-27.23,;2.52,-33.39,;3.85,-34.17,)|

BDBM2683

CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:9|

BDBM33964

CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2cccc3ccccc23)c2ccccc12 |t:9|

BDBM33966

CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2csc3ccccc23)c2ccccc12 |t:9|

BDBM33965

CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2n[nH]c3ccccc23)c2ccccc12 |t:9|

BDBM50263300

CN(C)CCN(C)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50359359

CN(C)CCN1CCN(CCC1=O)C(=O)c1cc(sc1NC(=O)Nc1cccc(Cl)c1Cl)C(C)(C)C

BDBM50302037

CN(C)CCN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50258388

CN(C)CCNCCOc1ccc(cc1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM33968

CN(C)CCOc1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2c1 |t:9|

BDBM33967

CN(C)CCOc1cccc(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:13|

BDBM50526803

CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3cccc(NC(=O)c4ccc(NC(=O)C=C)cc4)c3)n[nH]c2C1(C)C)c1ccccc1 |r|

BDBM17055

CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |r,t:10|

BDBM50322823

CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|

BDBM50255252

CN(C)Cc1cc(cs1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50255314

CN(C)Cc1ccc(C)c(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50377809

CN(C)Cc1ccc(cc1)-c1cc2c(Nc3ccc4[nH]ccc4c3)c(cnc2s1)C#N

BDBM50256031

CN(C)Cc1ccc(cc1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50301675

CN(C)Cc1ccc(cc1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM50049453

CN(C)Cc1ccc2N3CC(=O)NN=C3COc2c1 |c:13|

BDBM50235292

CN(C)Cc1ccc2c(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c(Cl)ccc2c1 |t:9|

BDBM50235284

CN(C)Cc1ccc2c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c(Cl)ccc2c1 |t:9|

BDBM50235283

CN(C)Cc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c2c1 |t:13|

BDBM50235282

CN(C)Cc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1 |t:13|

BDBM50302048

CN(C)Cc1ccc2oc(cc2c1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM50377823

CN(C)Cc1cccc(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3)c(cnc2s1)C#N

BDBM50239328

CN(C)Cc1cccc(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50301676

CN(C)Cc1cccc(c1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM50377806

CN(C)Cc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3)c(cnc2s1)C#N

BDBM50255251

CN(C)Cc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50301677

CN(C)Cc1ccccc1-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM50255253

CN(C)Cc1cncc(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50263301

CN(C)NC(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50311946

CN(C)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM50263173

CN(C)[C@@H]1CCN(C1)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N |r|

BDBM50263174

CN(C)[C@H]1CCN(C1)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N |r|

BDBM251484

CN(C)c1ccc(c(n1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1)C(F)(F)F

BDBM251508

CN(C)c1ccc(c(n1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(N)CC1)C(F)(F)F

BDBM50519662

CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1

BDBM50371215

CN(C)c1nc2CCn3cc(C4=C(C(=O)NC4=O)c4cn(CCCc1cc2)c1ccccc41)c1ccccc31 |t:11|

BDBM50391900

CN(CCN)c1nc(cc2cnccc12)-c1ccncc1

BDBM50235276

CN(Cc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1)C(C)=O |t:12|

BDBM50235277

CN(Cc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1)C1CC1 |t:12|

BDBM50401285

CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1

BDBM50302522

CN(c1ccc2[nH]ccc2c1)c1c(\C=C\c2ccccc2)cncc1C#N

BDBM50377819

CN(c1ccc2[nH]ccc2c1)c1c(cnc2sc(cc12)-c1ccccc1)C#N

BDBM26474

CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1

BDBM50049448

CN1CCC(CC1)C(=O)Nc1ccc2OCC3=NNC(=O)CN3c2c1 |t:17|

BDBM31099

CN1CCC([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl

BDBM50240298

CN1CCCCOc2ccnc3[nH]c(=O)n(-c4nc1ccc4Cl)c23

BDBM50387332

CN1CCCN(CC1)c1cccc(n1)C(=O)c1cccnc1N

BDBM50240303

CN1CCCOc2ccnc3[nH]c(=O)n(-c4nc1ccc4Cl)c23

BDBM50097504

CN1CCC[C@@H](CNc2nc(Nc3cccc(c3)-c3cnco3)ncc2F)C1 |r|

BDBM50097506

CN1CCC[C@@H](CNc2nc(Nc3cccc(c3)-n3cc(C)cn3)ncc2F)C1 |r|

BDBM50097507

CN1CCC[C@@H](CNc2nc(Nc3cccc(c3)-n3cc(Cl)cn3)ncc2F)C1 |r|

BDBM50097505

CN1CCC[C@@H](CNc2nc(Nc3cccc(c3)-n3cccn3)ncc2F)C1 |r|

BDBM50097503

CN1CCC[C@@H](CNc2nc(Nc3cccc(c3)-n3ccnn3)ncc2F)C1 |r|

BDBM50097502

CN1CCC[C@@H](CNc2nc(Nc3cccc(c3)-n3nnnc3C)ncc2F)C1 |r|

BDBM50263217

CN1CCN(CC1)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50311962

CN1CCN(CC1)S(=O)(=O)Cc1ccc(\C=C\c2c(C)ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM50311960

CN1CCN(CC1)S(=O)(=O)Cc1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM50311963

CN1CCN(CC1)S(=O)(=O)Cc1cccc(\C=C\c2c(C)ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1

BDBM50311961

CN1CCN(CC1)S(=O)(=O)Cc1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1

BDBM50311957

CN1CCN(CC1)S(=O)(=O)c1ccc(\C=C\c2c(C)ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM50311964

CN1CCN(CC1)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM50311954

CN1CCN(CC1)S(=O)(=O)c1cccc(\C=C\c2c(C)ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1

BDBM50311953

CN1CCN(CC1)S(=O)(=O)c1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1

BDBM33970

CN1CCN(CC1)c1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2c1 |t:11|

BDBM50393225

CN1CCN(CC1)c1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2n1 |t:11|

BDBM13534

CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1

BDBM50393226

CN1CCN(CC1)c1cc2ccccc2c(n1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:20|

BDBM50399676

CN1CCN(CC1)c1ccc(Nc2ncc3nc(Nc4ccccc4)n(C4CCCC4)c3n2)cc1

BDBM25118

CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O

BDBM33969

CN1CCN(CC1)c1cccc(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:15|

BDBM50393217

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c(C)[nH]c3ccccc23)c2ccccc2n1 |t:11|

BDBM50393214

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3c(C)cccc23)c2ccccc2n1 |t:11|

BDBM50393224

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3c(Cl)cccc23)c2ccccc2n1 |t:11|

BDBM50393223

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3cc(Cl)ccc23)c2ccccc2n1 |t:11|

BDBM50393222

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccc(Cl)cc23)c2ccccc2n1 |t:11|

BDBM50393221

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3cccc(Cl)c23)c2ccccc2n1 |t:11|

BDBM50393227

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2c(C)cccc2n1 |t:11|

BDBM50393230

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cc(C)ccc2n1 |t:11|

BDBM50393229

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cc(Cl)ccc2n1 |t:11|

BDBM50393228

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cc(F)ccc2n1 |t:11|

BDBM50393232

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cc(ccc2n1)C(C)(C)C |t:11|

BDBM50393234

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccc(Cl)cc2n1 |t:11|

BDBM50393233

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccc(F)cc2n1 |t:11|

BDBM50393220

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cccc(C)c2n1 |t:11|

BDBM33971

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2n1 |t:11|

BDBM50393215

CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc2n1 |t:11|

BDBM50028032

CN1CCN(CC1)c1nc(nc2ccccc12)-c1ccc2[nH]ncc2c1

BDBM50258389

CN1CCN(CCCOc2ccc(cc2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM35124

CN1CCN(CCC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50302529

CN1CCN(CCOc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)cc2)CC1

BDBM50258823

CN1CCN(CCOc2ccc(cc2)-c2cncc(C#N)c2Nc2cc3cc[nH]c3cc2C)CC1

BDBM50258391

CN1CCN(CCOc2ccc(cc2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)CC1

BDBM50258822

CN1CCN(CCOc2ccc(cc2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50258390

CN1CCN(CCOc2ccc(cc2)-c2cncc(C#N)c2Nc2cccc3[nH]ccc23)CC1

BDBM50302507

CN1CCN(CCOc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)c2)CC1

BDBM29824

CN1CCN(CCOc2cccc(c2)-c2cncc(C#N)c2Nc2cccc3[nH]ccc23)CC1

BDBM50302528

CN1CCN(CCOc2ccccc2\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM35123

CN1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM35122

CN1CCN(C\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50301687

CN1CCN(Cc2cc(co2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50301685

CN1CCN(Cc2cc(cs2)-c2cccc(C#C)c2Cc2ccc3CC=Cc3c2C)CC1 |c:27|

BDBM50313571

CN1CCN(Cc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)cc2)CC1

BDBM50313574

CN1CCN(Cc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)nc2)CC1

BDBM50377810

CN1CCN(Cc2ccc(cc2)-c2cc3c(Nc4ccc5[nH]ccc5c4)c(cnc3s2)C#N)CC1

BDBM50301678

CN1CCN(Cc2ccc(cc2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50355495

CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1

BDBM13530

CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1

BDBM50301682

CN1CCN(Cc2ccc(cn2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50301686

CN1CCN(Cc2ccc(o2)-c2cccc(C#C)c2Cc2ccc3CC=Cc3c2C)CC1 |c:27|

BDBM50301684

CN1CCN(Cc2ccc(s2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50235290

CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c3c2)CC1 |t:15|

BDBM50302042

CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50302047

CN1CCN(Cc2ccc3sc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50313572

CN1CCN(Cc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)c2)CC1

BDBM50313569

CN1CCN(Cc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)n2)CC1

BDBM50377808

CN1CCN(Cc2cccc(c2)-c2cc3c(Nc4ccc5[nH]ccc5c4)c(cnc3s2)C#N)CC1

BDBM50301679

CN1CCN(Cc2cccc(c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50377807

CN1CCN(Cc2ccccc2-c2cc3c(Nc4ccc5[nH]ccc5c4)c(cnc3s2)C#N)CC1

BDBM50313573

CN1CCN(Cc2ccccc2\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50313575

CN1CCN(Cc2ccnc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)c2)CC1

BDBM50301683

CN1CCN(Cc2cncc(c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM5655

CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|

BDBM50547701

CN1Cc2c(C1=O)c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21

BDBM50547749

CNC(=O)C[C@H]1O[C@@](C)(C(=O)OC)n2c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n1c4c23 |r|

BDBM50573016

CNC(=O)[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:7.10,4.3,(50.96,-14.24,;51,-12.7,;49.68,-11.9,;49.72,-10.36,;48.33,-12.64,;47.01,-11.84,;45.66,-12.58,;45.64,-14.12,;46.95,-14.92,;48.3,-14.18,;44.29,-14.87,;44.26,-16.41,;42.91,-17.15,;42.88,-18.69,;41.54,-19.44,;41.51,-20.98,;40.16,-21.72,;40.13,-23.26,;38.79,-24.01,;37.47,-23.22,;37.5,-21.68,;38.84,-20.93,;38.87,-19.38,;37.33,-19.38,;38.1,-18.05,;40.22,-18.64,;44.2,-19.49,;45.55,-18.74,;45.57,-17.2,;46.92,-16.45,;48.27,-15.71,)|

BDBM27817

CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3N(CCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12

BDBM16673

CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

BDBM25117

CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1

BDBM35134

CNC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM50391901

CNCCNc1nc(cc2cnccc12)-c1ccncc1

BDBM50235288

CNCc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1 |t:12|

BDBM2579

CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM31096

CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13

BDBM50341519

CNc1cncc(n1)-c1c[nH]c(=O)c(NC(=O)c2ccc(cc2)N2CCC[C@H]2CN2CCCC2)c1 |r|

BDBM50547702

CNn1c2ccccc2c2c3CNC(=O)c3c3c4ccccc4[nH]c3c12

BDBM6760

COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50118955

COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13

BDBM50373215

COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O

BDBM50026612

COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1

BDBM50427372

COC(C)(C(C)C)C1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12

BDBM35147

COC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

BDBM251570

COC1CN(C1)c1ccc(c(n1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1)C(F)(F)F

BDBM251532

COC1CN(CCC1N)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F

BDBM50465336

COC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21

BDBM50547700

COC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21

BDBM31340

COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1

BDBM251454

COCC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1C(F)(F)F

BDBM251473

COCC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1F

BDBM251478

COCC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F

BDBM251487

COCCC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1C(F)(F)F

BDBM50097499

COCCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(c3)-n3nnnc3C)ncc2F)C1 |r|

BDBM50263268

COCCNC(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50313581

COCCNCc1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM50313593

COCCNCc1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)nc1

BDBM50235285

COCCNCc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1 |t:15|

BDBM50313587

COCCNCc1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1

BDBM50313599

COCCNCc1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)n1

BDBM29818

COCCOc1cc(ccc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1

BDBM29819

COCCOc1cc(ccc1OC)-c1cncc(C#N)c1Nc1ccc2cc[nH]c2c1

BDBM29817

COCCOc1cc(ccc1OC)-c1cncc(C#N)c1Nc1cccc2[nH]ccc12

BDBM5446

COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC

BDBM29820

COCCOc1cccc(c1)-c1cncc(C#N)c1Nc1cccc2[nH]ccc12

BDBM50427376

COC[C@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|

BDBM251536

COCc1ccnc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(C)(N)CC2)c1C(F)(F)F

BDBM50327943

CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br |r|

BDBM50391386

CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 |r|

BDBM50573003

CO[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:5.8,2.1,(17.18,-33.49,;15.86,-32.69,;14.51,-33.43,;13.19,-32.63,;11.84,-33.37,;11.82,-34.91,;13.13,-35.71,;14.47,-34.97,;10.47,-35.66,;10.44,-37.2,;9.09,-37.94,;9.06,-39.48,;7.71,-40.23,;7.69,-41.77,;6.34,-42.51,;6.31,-44.05,;4.96,-44.8,;3.65,-44.01,;3.67,-42.47,;5.02,-41.72,;5.05,-40.18,;3.51,-40.18,;4.28,-38.84,;6.4,-39.43,;10.38,-40.28,;11.73,-39.53,;11.75,-37.99,;13.1,-37.25,;14.45,-36.5,)|

BDBM50573007

CO[C@@H]1CC[C@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1 |r,wU:5.5,2.1,(41.6,-31.51,;40.25,-32.25,;40.23,-33.79,;38.87,-34.54,;38.85,-36.08,;40.17,-36.87,;40.14,-38.41,;38.79,-39.15,;38.76,-40.69,;37.41,-41.43,;37.38,-42.97,;36.04,-43.72,;36.01,-45.26,;34.66,-46,;34.63,-47.54,;33.29,-48.29,;31.97,-47.5,;32,-45.96,;33.35,-45.21,;33.37,-43.67,;31.83,-43.67,;32.6,-42.33,;34.72,-42.93,;38.7,-43.77,;40.05,-43.02,;40.08,-41.48,;41.42,-40.74,;42.77,-39.99,;41.52,-36.13,;41.55,-34.59,)|

BDBM50326053

CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|

BDBM50326054

CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|

BDBM50547738

CO[C@@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1n1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM50573004

CO[C@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:5.8,wD:2.1,(30.76,-33.78,;29.45,-32.98,;28.1,-33.72,;26.78,-32.92,;25.42,-33.66,;25.4,-35.2,;26.71,-36,;28.06,-35.26,;24.05,-35.94,;24.02,-37.48,;22.67,-38.22,;22.65,-39.76,;21.3,-40.51,;21.27,-42.05,;19.92,-42.79,;19.9,-44.33,;18.55,-45.08,;17.23,-44.29,;17.26,-42.75,;18.61,-42,;18.63,-40.46,;17.09,-40.46,;17.86,-39.13,;19.98,-39.72,;23.96,-40.56,;25.31,-39.81,;25.34,-38.27,;26.69,-37.53,;28.04,-36.78,)|

BDBM50573008

CO[C@H]1CC[C@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1 |r,wU:5.5,wD:2.1,(52.38,-31.59,;53.7,-32.38,;53.67,-33.92,;52.32,-34.68,;52.3,-36.21,;53.62,-37,;53.59,-38.54,;52.24,-39.28,;52.21,-40.82,;50.86,-41.56,;50.83,-43.1,;49.48,-43.85,;49.46,-45.39,;48.11,-46.14,;48.08,-47.68,;46.73,-48.42,;45.42,-47.63,;45.45,-46.09,;46.79,-45.35,;46.82,-43.8,;45.28,-43.8,;46.05,-42.47,;48.17,-43.06,;52.15,-43.9,;53.5,-43.15,;53.52,-41.61,;54.87,-40.87,;56.22,-40.12,;54.96,-36.26,;54.99,-34.72,)|

BDBM50547735

CO[C@H]1NC(=O)c2c1c1c3ccccc3[nH]c1c1n([C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c3ccccc3c21 |r|

BDBM50255315

COc1c(CN(C)C)cccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50309910

COc1c(Cl)cc2c3ccncc3[nH]c2c1NC(=O)c1cccnc1C

BDBM50067040

COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|

BDBM50196986

COc1cc(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)cc(OC)c1 |(23.14,-12.48,;24.47,-11.71,;24.47,-10.17,;25.79,-9.4,;25.79,-7.86,;27.12,-7.1,;28.46,-7.87,;29.79,-7.1,;29.79,-5.55,;31.12,-4.78,;32.46,-5.55,;32.46,-7.1,;33.8,-7.86,;33.8,-9.4,;35.14,-10.17,;35.13,-11.71,;36.46,-12.47,;37.79,-11.71,;39.13,-12.48,;39.12,-14.02,;37.8,-10.17,;36.46,-9.39,;31.13,-7.87,;33.79,-4.77,;35.13,-5.53,;33.79,-3.23,;24.46,-7.09,;23.13,-7.86,;21.79,-7.09,;20.46,-7.85,;23.12,-9.4,)|

BDBM4552

COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl

BDBM50097493

COc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(c1)-n1nnnc1C

BDBM50097494

COc1cc(Nc2ncc(F)c(NCC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(c1)-n1nnnc1C

BDBM50097495

COc1cc(Nc2ncc(F)c(NCC3CCN(C)CC3)n2)cc(c1)-n1nnnc1C

BDBM50097497

COc1cc(Nc2ncc(F)c(NC[C@@H]3CCCN(C)C3)n2)cc(c1)-n1nnnc1C |r|

BDBM50097501

COc1cc(Nc2ncc(F)c(NC[C@@H]3CCCN(CC(F)(F)F)C3)n2)cc(c1)-n1nnnc1C |r|

BDBM50097500

COc1cc(Nc2ncc(F)c(NC[C@@H]3CCCN(CC(F)F)C3)n2)cc(c1)-n1nnnc1C |r|

BDBM50097496

COc1cc(Nc2ncc(F)c(NC[C@H]3CCCN(C)C3)n2)cc(c1)-n1nnnc1C |r|

BDBM60665

COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC

BDBM50355494

COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1

BDBM50547698

COc1cc(\C=C(\C(N)=O)n2c3ccccc3c3c4C(=O)NCc4c4c5ccccc5[nH]c4c23)ccc1O

BDBM50163748

COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O

BDBM50163745

COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)on2)ccc1O

BDBM482158

COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1

BDBM21

COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1

BDBM50355504

COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1 |c:26,t:21|

BDBM50331096

COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1

BDBM13535

COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1

BDBM5447

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1

BDBM50255367

COc1ccc(CN(C)C)c(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50255312

COc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50196953

COc1ccc(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)cc1 |(3.07,-41.92,;4.41,-42.69,;5.74,-41.92,;5.74,-40.38,;7.08,-39.61,;8.41,-40.38,;9.74,-39.61,;11.07,-40.39,;12.41,-39.62,;12.41,-38.07,;13.74,-37.3,;15.07,-38.07,;15.08,-39.62,;16.42,-40.38,;16.42,-41.92,;17.75,-42.69,;17.75,-44.23,;19.07,-44.99,;20.41,-44.23,;21.74,-45,;21.74,-46.54,;20.41,-42.69,;19.08,-41.91,;13.74,-40.39,;16.41,-37.29,;17.75,-38.05,;16.4,-35.75,;8.41,-41.92,;7.08,-42.69,)|

BDBM32362

COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

BDBM12621

COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N

BDBM25551

COc1ccc(Nc2c(cncc2-c2ccc(OC)c(OC)c2)C#N)cc1

BDBM25557

COc1ccc(Nc2c(cncc2-c2ccc(OC)c(OC)c2)C#N)cc1OC

BDBM50302527

COc1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1

BDBM50028422

COc1ccc(c(F)c1)-c1cc2OCC3=NNC(=O)[C@@H](C)N3c2cc1[C@@H]1CCN(C)C[C@@H]1C |r,t:15|

BDBM251467

COc1ccc(c(n1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1)C(F)(F)F

BDBM50028416

COc1ccc(cc1)-c1cc2OCC3=NNC(=O)[C@@H](C)N3c2cc1[C@@H]1CCN(C)C[C@@H]1C |r,t:14|

BDBM251575

COc1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC(N)CC1

BDBM50258798

COc1ccc(cc1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM31587

COc1ccc(cc1)-n1cnc2ccc(cc12)-c1nnc(SCc2cccc(c2)C#N)o1

BDBM50028418

COc1ccc(cc1OC)-c1cc2OCC3=NNC(=O)[C@@H](C)N3c2cc1[C@@H]1CCN(C)C[C@@H]1C |r,t:16|

BDBM50258343

COc1ccc(cc1OC)-c1cncc(C#N)c1-c1ccc2[nH]ccc2c1

BDBM50258341

COc1ccc(cc1OC)-c1cncc(C#N)c1N(C)c1ccc2[nH]ccc2c1

BDBM50258386

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cc(C)c2[nH]ccc2c1

BDBM25555

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cc(Cl)ccc1Cl

BDBM50258387

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cc2cc[nH]c2cc1C

BDBM25550

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(C)cc1

BDBM25554

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(C)cc1C

BDBM25556

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(Cl)c(Cl)c1

BDBM25549

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(Cl)cc1

BDBM25553

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(Cl)cc1Cl

BDBM25552

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(Oc2ccccc2)cc1

BDBM25560

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2CCCc2c1

BDBM25558

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1

BDBM50258384

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM50258795

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1F

BDBM50258794

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1OC

BDBM25559

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2cc[nH]c2c1

BDBM50258796

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2n(C)ccc2c1C

BDBM25543

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(Br)c1

BDBM25545

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(Cl)c1

BDBM25546

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(F)c1

BDBM25548

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(OCc2ccccc2)c1

BDBM25547

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(Oc2ccccc2)c1

BDBM29816

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc2[nH]ccc12

BDBM50258793

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc2cc[nH]c12

BDBM25544

COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccccc1

BDBM50258342

COc1ccc(cc1OC)-c1cncc(C#N)c1Oc1ccc2[nH]ccc2c1

BDBM50331277

COc1ccc2cc([nH]c2c1)-c1n[nH]c2cccnc12

BDBM50196971

COc1cccc(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)c1 |(-7.71,-45.76,;-9.04,-44.99,;-9.05,-43.45,;-10.39,-42.68,;-10.39,-41.14,;-9.06,-40.37,;-7.72,-41.15,;-6.39,-40.38,;-5.06,-41.15,;-3.72,-40.38,;-3.72,-38.83,;-2.39,-38.06,;-1.06,-38.83,;-1.05,-40.38,;.28,-41.15,;.29,-42.69,;1.62,-43.45,;1.62,-44.99,;2.94,-45.76,;4.28,-44.99,;5.61,-45.76,;5.61,-47.3,;4.28,-43.45,;2.95,-42.67,;-2.39,-41.15,;.28,-38.05,;1.62,-38.81,;.27,-36.51,;-7.72,-42.68,)|

BDBM50302526

COc1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1

BDBM50028415

COc1cccc(c1)-c1cc2OCC3=NNC(=O)[C@@H](C)N3c2cc1[C@@H]1CCN(C)C[C@@H]1C |r,t:14|

BDBM50258819

COc1cccc(c1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM50255254

COc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N

BDBM50258820

COc1ccccc1-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM50196952

COc1ccccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(25.24,-35.25,;25.23,-33.71,;23.9,-32.95,;22.57,-33.72,;21.23,-32.95,;21.23,-31.41,;22.56,-30.64,;23.89,-31.42,;25.23,-30.65,;26.56,-31.42,;27.89,-30.65,;27.9,-29.1,;29.23,-28.33,;30.56,-29.1,;30.57,-30.65,;31.9,-31.42,;31.9,-32.96,;33.24,-33.72,;33.23,-35.26,;34.56,-36.03,;35.9,-35.26,;37.23,-36.03,;37.23,-37.57,;35.9,-33.72,;34.56,-32.94,;29.23,-31.42,;31.9,-28.32,;33.23,-29.08,;31.89,-26.78,)|

BDBM50302525

COc1ccccc1\C=C\c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C

BDBM251477

COc1ccnc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(C)(N)CC2)c1C#N

BDBM251464

COc1ccnc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(C)(N)CC2)c1C(F)(F)F

BDBM251565

COc1ccnc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(N)(CC#N)CC2)c1C#N

BDBM251548

COc1ccnc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(N)(CO)CC2)c1C#N

BDBM251472

COc1ccnc(c1F)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1

BDBM50240302

COc1ccnc2[nH]c(=O)n(-c3nc(ccc3Cl)N3CCNC(C3)c3ccccc3)c12 |(10.07,-36.43,;9.04,-35.28,;7.54,-35.6,;7.06,-37.06,;5.55,-37.38,;4.53,-36.23,;5.01,-34.77,;4.24,-33.45,;5.27,-32.3,;4.95,-30.79,;6.67,-32.93,;8.01,-32.16,;9.34,-32.93,;10.68,-32.16,;10.67,-30.61,;9.34,-29.84,;8.01,-30.62,;6.67,-29.85,;12.02,-32.93,;13.34,-32.15,;14.68,-32.93,;14.68,-34.47,;13.34,-35.24,;12.01,-34.47,;13.34,-36.77,;12,-37.54,;12,-39.08,;13.33,-39.86,;14.67,-39.08,;14.67,-37.54,;6.52,-34.46,)|

BDBM251552

COc1cnc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(C)(N)CC2)c(c1)C(F)(F)F

BDBM50517654

COc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:31.33,wD:28.29,TLB:36:35:24:22.21.20,THB:36:21:25.35.37:24,20:21:25:37.19.24,20:19:25:22.36.21,26:25:24:22.21.20,(19.14,-16.93,;19.13,-15.39,;17.79,-14.62,;16.47,-15.4,;15.12,-14.63,;15.13,-13.08,;16.46,-12.32,;17.79,-13.09,;19.12,-12.32,;19.12,-10.78,;20.46,-10.01,;21.79,-10.79,;23.13,-10.01,;23.13,-8.46,;24.45,-7.69,;25.78,-6.91,;21.79,-7.7,;21.79,-6.16,;20.45,-5.39,;19.11,-6.16,;19.54,-7.61,;18.34,-8.56,;17.2,-7.7,;16.74,-6.36,;17.89,-5.42,;15,-6.23,;13.55,-5.71,;13.28,-4.19,;11.83,-3.67,;11.56,-2.16,;10.12,-1.63,;8.93,-2.62,;7.49,-2.1,;9.2,-4.14,;10.65,-4.67,;16.27,-7.13,;16.71,-8.58,;17.49,-6.12,;20.46,-8.47,)|

BDBM50573024

COc1ncncc1CNc1cc(N[C@@H]2CC[C@H](O)CC2)c(cn1)C#N |r,wU:17.18,14.14,(15.03,-19.53,;16.36,-20.31,;16.34,-21.84,;15,-22.6,;14.99,-24.14,;16.31,-24.92,;17.66,-24.15,;17.67,-22.62,;19.01,-21.85,;20.34,-22.64,;21.67,-21.87,;21.68,-20.33,;23.01,-19.56,;23.02,-18.01,;24.37,-17.23,;25.71,-18,;27.04,-17.24,;27.04,-15.7,;28.39,-14.93,;25.72,-14.92,;24.38,-15.69,;24.35,-20.34,;24.34,-21.88,;23,-22.64,;25.68,-19.57,;27.02,-18.8,)|

BDBM50517660

COc1nnccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:31.33,wD:28.29,TLB:36:35:24:22.21.20,THB:36:21:25.35.37:24,20:21:25:37.19.24,20:19:25:22.36.21,26:25:24:22.21.20,(18.61,-18.38,;18.61,-16.84,;17.27,-16.07,;15.94,-16.84,;14.6,-16.07,;14.6,-14.53,;15.94,-13.76,;17.27,-14.54,;18.6,-13.77,;18.6,-12.23,;19.94,-11.46,;21.27,-12.23,;22.61,-11.46,;22.6,-9.91,;23.93,-9.13,;25.26,-8.36,;21.27,-9.15,;21.26,-7.61,;19.93,-6.84,;18.59,-7.61,;19.02,-9.06,;17.82,-10.01,;16.68,-9.14,;16.22,-7.8,;17.37,-6.86,;14.48,-7.67,;13.03,-7.15,;12.76,-5.64,;11.31,-5.12,;11.03,-3.6,;9.59,-3.08,;8.41,-4.07,;6.96,-3.54,;8.68,-5.59,;10.13,-6.12,;15.75,-8.58,;16.19,-10.02,;16.97,-7.57,;19.94,-9.92,)|

BDBM5445

CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1

BDBM25028

CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1

BDBM50463479

CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1

BDBM225230

CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12

BDBM50517663

CS(=O)(=O)c1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:33.35,wD:30.31,TLB:38:37:26:24.23.22,THB:38:23:27.37.39:26,22:23:27:39.21.26,22:21:27:24.38.23,28:27:26:24.23.22,(42.55,-17.58,;42.54,-16.03,;43.3,-14.69,;44.08,-16.02,;41.2,-15.27,;39.88,-16.04,;38.53,-15.27,;38.54,-13.73,;39.87,-12.96,;41.2,-13.74,;42.53,-12.97,;42.54,-11.43,;43.87,-10.66,;45.2,-11.43,;46.54,-10.66,;46.54,-9.11,;47.86,-8.33,;49.19,-7.56,;45.2,-8.34,;45.2,-6.8,;43.86,-6.04,;42.52,-6.81,;42.95,-8.26,;41.76,-9.21,;40.61,-8.34,;40.15,-7,;41.3,-6.06,;38.41,-6.87,;36.96,-6.35,;36.69,-4.84,;35.24,-4.31,;34.97,-2.8,;33.53,-2.28,;32.34,-3.27,;30.9,-2.74,;32.61,-4.79,;34.06,-5.32,;39.68,-7.78,;40.12,-9.22,;40.9,-6.77,;43.87,-9.12,)|

BDBM13336

CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1

BDBM6568

CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)|

BDBM50517662

CSc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:31.33,wD:28.29,TLB:36:35:24:22.21.20,THB:36:21:25.35.37:24,20:21:25:37.19.24,20:19:25:22.36.21,26:25:24:22.21.20,(65.27,-19.5,;65.27,-17.96,;63.93,-17.19,;62.61,-17.96,;61.26,-17.19,;61.26,-15.65,;62.6,-14.88,;63.93,-15.66,;65.26,-14.89,;65.26,-13.35,;66.6,-12.58,;67.93,-13.35,;69.27,-12.58,;69.26,-11.03,;70.59,-10.25,;71.92,-9.48,;67.93,-10.27,;67.92,-8.73,;66.59,-7.96,;65.25,-8.73,;65.68,-10.18,;64.48,-11.13,;63.34,-10.26,;62.88,-8.92,;64.03,-7.98,;61.14,-8.79,;59.69,-8.27,;59.42,-6.76,;57.97,-6.24,;57.7,-4.72,;56.25,-4.2,;55.07,-5.19,;53.62,-4.66,;55.34,-6.71,;56.79,-7.24,;62.41,-9.7,;62.85,-11.15,;63.63,-8.69,;66.6,-11.04,)|

BDBM50196932

CSc1ccccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(25.65,-13.62,;25.64,-12.08,;24.31,-11.32,;22.98,-12.09,;21.64,-11.32,;21.64,-9.78,;22.97,-9.01,;24.3,-9.79,;25.64,-9.02,;26.97,-9.79,;28.31,-9.02,;28.31,-7.47,;29.64,-6.7,;30.97,-7.47,;30.98,-9.02,;32.31,-9.79,;32.32,-11.33,;33.65,-12.09,;33.64,-13.63,;34.97,-14.4,;36.31,-13.63,;37.64,-14.4,;37.64,-15.94,;36.31,-12.09,;34.97,-11.31,;29.64,-9.79,;32.31,-6.69,;33.64,-7.45,;32.3,-5.15,)|

BDBM50389320

CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCN(CC1)C1CCNCC1

BDBM50380246

CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1

BDBM50517672

CSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:31.33,wD:28.29,TLB:36:35:24:22.21.20,THB:36:21:25.35.37:24,20:21:25:37.19.24,20:19:25:22.36.21,26:25:24:22.21.20,(65.45,-38.71,;65.45,-37.17,;64.11,-36.4,;62.78,-37.17,;61.44,-36.4,;61.44,-34.86,;62.78,-34.09,;64.1,-34.87,;65.44,-34.1,;65.44,-32.56,;66.77,-31.79,;68.11,-32.56,;69.45,-31.79,;69.44,-30.24,;70.77,-29.46,;72.1,-28.69,;68.11,-29.48,;68.1,-27.94,;66.77,-27.17,;65.43,-27.94,;65.86,-29.39,;64.66,-30.34,;63.51,-29.47,;63.06,-28.13,;64.21,-27.19,;61.31,-28,;59.87,-27.48,;59.59,-25.97,;58.14,-25.45,;57.87,-23.93,;56.43,-23.41,;55.25,-24.4,;53.8,-23.87,;55.52,-25.92,;56.97,-26.45,;62.59,-28.91,;63.03,-30.36,;63.81,-27.9,;66.78,-30.25,)|

BDBM251567

C[C@@H](CO)Nc1ccc(c(n1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1)C(F)(F)F |r|

BDBM50166588

C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|

BDBM50196989

C[C@@H](Nc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O)c1ccccc1 |wU:1.0,(-6.57,-29.05,;-6.57,-30.59,;-5.24,-31.36,;-3.9,-30.59,;-3.9,-29.05,;-2.57,-28.28,;-1.24,-29.04,;-1.23,-30.59,;.11,-31.36,;.11,-32.9,;1.44,-33.67,;1.45,-35.2,;2.77,-35.97,;4.11,-35.21,;5.44,-35.98,;5.44,-37.52,;4.11,-33.66,;2.78,-32.89,;-2.57,-31.37,;.1,-28.27,;1.44,-29.03,;.09,-26.73,;-7.9,-31.36,;-9.23,-30.59,;-10.57,-31.35,;-10.57,-32.9,;-9.23,-33.67,;-7.9,-32.89,)|

BDBM50184807

C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C

BDBM50306682

C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|

BDBM50355500

C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|

BDBM50391387

C[C@@H]1CC(C)(C)[C@@]23C[C@@H](C[C@@H](CCCCc4cccc(O)c4)O2)OC(=O)C[C@H](CO)OC(=O)C[C@@H]1O3 |r|

BDBM50193995

C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|

BDBM50028434

C[C@@H]1CN(C)CC[C@@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1F |r,c:18|

BDBM50427386

C[C@@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|

BDBM50387340

C[C@@H]1CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N |r|

BDBM251558

C[C@@H]1COCCN1c1ccc(c(n1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1)C(F)(F)F |r|

BDBM106870

C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:6.8,3.3,1.0,(-.67,2.69,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-6,2.69,;-4.67,.38,;-3.33,-.38,;-2,.38,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;3.33,-2.69,;4.67,-1.93,;4.67,-.38,;6,.38,;3.33,.38,;2,-.38,;3.33,1.93,;4.67,2.69,;6,1.93,;4.67,4.23,;3.33,5,;2,4.23,;2,2.69,;.67,1.93,)|

BDBM50537742

C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H]1C)c1cnc(C#N)c(n1)-c1cnn(C)c1 |r|

BDBM50049440

C[C@@H]1N2C(COc3cc(C)c(NC4CNC4)cc23)=NNC1=O |r,c:20|

BDBM50049438

C[C@@H]1N2C(COc3cc(c(NC4CNC4)cc23)-c2ccccc2)=NNC1=O |r,c:26|

BDBM50049436

C[C@@H]1N2C(COc3cc(c(NC4CNC4)cc23)C(F)(F)F)=NNC1=O |r,c:23|

BDBM50465334

C[C@@H]1O[C@H](C[C@@H](N)[C@H]1O)n1c2ccc(O)cc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM50547729

C[C@@H]1O[C@H](C[C@@H](N)[C@H]1O)n1c2ccccc2c2c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c12 |r|

BDBM50547730

C[C@@H]1O[C@H](C[C@@H](N)[C@H]1OC(O)C1CO1)n1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM50465333

C[C@@H]1O[C@H](C[C@@H](NC(C)=O)[C@H]1O)n1c2ccc(O)cc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM50547708

C[C@@H]1O[C@H](C[C@@H](NC(C)=O)[C@H]1O)n1c2ccccc2c2c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c12 |r|

BDBM50465329

C[C@@H]1O[C@H](C[C@@H](NC(C)=O)[C@H]1O)n1c2ccccc2c2c3C(=O)NCc3c3c4cc(O)ccc4[nH]c3c12 |r|

BDBM50547732

C[C@@H]1O[C@H](C[C@@H](NC=O)[C@H]1O)n1c2ccccc2c2c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c12 |r|

BDBM50547731

C[C@@H]1O[C@H](C[C@@H](NC=O)[C@H]1O)n1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM50547706

C[C@@H]1O[C@H](C[C@H](NC(C)=O)[C@H]1O)n1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM50547737

C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)n1c2ccc(O)cc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM50547734

C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)n1c2ccccc2c2c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c12 |r|

BDBM50547736

C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)n1c2ccccc2c2c3C(=O)N[C@@H](O)c3c3c4ccccc4[nH]c3c12 |r|

BDBM50391388

C[C@@H]1[C@@H](CCCCc2cccc(O)c2)O[C@]23C[C@@H]1OC(=O)C[C@H](CO)OC(=O)C[C@@H](CCC2(C)C)O3 |r|

BDBM251561

C[C@@]1(N)CCN(C[C@@H]1F)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F |r|

BDBM251566

C[C@H](CO)Nc1ccc(c(n1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1)C(F)(F)F |r|

BDBM50391897

C[C@H](N)CNc1nc(cc2cnccc12)-c1ccncc1 |r|

BDBM50166599

C[C@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|

BDBM50196970

C[C@H](Nc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O)c1ccccc1 |wD:1.0,(22.61,-17.56,;22.61,-19.1,;23.95,-19.88,;25.28,-19.11,;25.28,-17.56,;26.61,-16.79,;27.95,-17.56,;27.95,-19.11,;29.29,-19.87,;29.29,-21.41,;30.62,-22.18,;30.63,-23.72,;31.96,-24.48,;33.29,-23.72,;34.62,-24.49,;34.62,-26.03,;33.29,-22.18,;31.96,-21.4,;26.62,-19.88,;29.28,-16.78,;30.62,-17.54,;29.28,-15.24,;21.28,-19.87,;19.95,-19.1,;18.61,-19.87,;18.61,-21.41,;19.95,-22.18,;21.28,-21.41,)|

BDBM50028439

C[C@H](c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1F)C1(C)CN(C)C1 |r,c:11|

BDBM50028417

C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1c(F)cccc1F |r,wU:1.0,12.13,7.8,c:18,(44.88,-28.71,;43.52,-27.99,;42.21,-28.8,;40.85,-28.09,;39.55,-28.9,;40.8,-26.55,;42.1,-25.73,;43.46,-26.45,;44.91,-25.87,;46.24,-26.64,;47.57,-25.87,;48.91,-26.64,;48.91,-28.17,;47.57,-28.95,;50.24,-28.95,;50.24,-30.49,;51.57,-28.17,;51.57,-26.64,;50.24,-25.87,;50.24,-24.33,;48.91,-23.56,;47.57,-24.33,;46.24,-23.56,;44.91,-24.33,;43.55,-23.55,;43.82,-22.03,;45.26,-21.5,;42.64,-21.04,;41.19,-21.57,;40.93,-23.08,;42.11,-24.07,;41.58,-25.52,)|

BDBM50028414

C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccc(C)cc1 |r,c:18|

BDBM50028420

C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccc(C)cc1F |r,c:18|

BDBM50028412

C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccc(F)cc1 |r,c:18|

BDBM50028419

C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccc2OCCOc2c1 |r,c:18|

BDBM50028410

C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1cccc(F)c1 |r,c:18|

BDBM50028413

C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1C |r,c:18|

BDBM50028423

C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1F |r,c:18|

BDBM50387341

C[C@H]1CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N |r|

BDBM50028435

C[C@H]1CNCC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1F |r,c:17|

BDBM251559

C[C@H]1COCCN1c1ccc(c(n1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1)C(F)(F)F |r|

BDBM50028443

C[C@H]1N2C(COc3cc(-c4ccccc4)c(cc23)N(C)C2(C)CN(C)C2)=NNC1=O |r,c:29|

BDBM50049441

C[C@H]1N2C(COc3cc(C)c(NC4CNC4)cc23)=NNC1=O |r,c:20|

BDBM50028446

C[C@H]1N2C(COc3cc(c(NC4(C)CN(C)C4)cc23)C(F)(F)F)=NNC1=O |r,c:25|

BDBM50028445

C[C@H]1N2C(COc3cc(c(NC4(C)CNC4)cc23)C(F)(F)F)=NNC1=O |r,c:24|

BDBM50049439

C[C@H]1N2C(COc3cc(c(NC4CNC4)cc23)-c2ccccc2)=NNC1=O |r,c:26|

BDBM50049437

C[C@H]1N2C(COc3cc(c(NC4CNC4)cc23)C(F)(F)F)=NNC1=O |r,c:23|

BDBM50028438

C[C@H]1N2C(COc3cc(c(cc23)C2CCN(C)C2)-c2ccccc2F)=NNC1=O |r,c:28|

BDBM50028433

C[C@H]1N2C(COc3cc(c(cc23)C2CCN(C)CC2(C)C)-c2ccccc2F)=NNC1=O |r,c:31|

BDBM50028436

C[C@H]1N2C(COc3cc(c(cc23)C2CCN(C)CC2)-c2ccccc2F)=NNC1=O |r,c:29|

BDBM50028442

C[C@H]1N2C(COc3cc(c(cc23)N(C)C2(C)CN(C)C2)-c2ccccc2F)=NNC1=O |r,c:30|

BDBM50028444

C[C@H]1N2C(COc3cc(c(cc23)N(C)C2(C)CN(C)C2)C(F)(F)F)=NNC1=O |r,c:26|

BDBM50028441

C[C@H]1N2C(COc3cc(c(cc23)N(C)C2(C)CNC2)C(F)(F)F)=NNC1=O |r,c:25|

BDBM50028437

C[C@H]1N2C(COc3cc(c(cc23)[C@H]2CCN(C)C2)-c2ccccc2F)=NNC1=O |r,c:28|

BDBM50028407

C[C@H]1N2C(COc3cc(c(cc23)[C@H]2CCN(C)CC2(C)C)-c2ccccc2F)=NNC1=O |r,c:31|

BDBM50547699

C[C@H]1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 |r|

BDBM50308060

C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|

BDBM50517657

C[S+]([O-])c1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:32.34,wD:29.30,TLB:37:36:25:23.22.21,THB:37:22:26.36.38:25,21:22:26:38.20.25,21:20:26:23.37.22,27:26:25:23.22.21,(18.5,-42.05,;18.49,-40.51,;19.82,-39.74,;17.16,-39.75,;15.83,-40.52,;14.49,-39.75,;14.49,-38.21,;15.82,-37.44,;17.15,-38.21,;18.49,-37.44,;18.49,-35.9,;19.82,-35.14,;21.15,-35.91,;22.49,-35.14,;22.49,-33.58,;23.81,-32.81,;25.14,-32.03,;21.15,-32.82,;21.15,-31.28,;19.81,-30.52,;18.47,-31.28,;18.9,-32.73,;17.71,-33.69,;16.56,-32.82,;16.11,-31.48,;17.25,-30.54,;14.36,-31.35,;12.91,-30.83,;12.64,-29.31,;11.19,-28.79,;10.92,-27.28,;9.48,-26.76,;8.3,-27.74,;6.85,-27.22,;8.56,-29.26,;10.02,-29.79,;15.63,-32.25,;16.08,-33.7,;16.85,-31.25,;19.82,-33.59,)|

BDBM31095

Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1

BDBM50242737

Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)S(=O)(=O)Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1 |r|

BDBM50196984

Cc1c(Cl)cccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(8.85,.06,;7.52,.82,;6.19,.05,;6.19,-1.49,;4.85,.82,;4.85,2.36,;6.18,3.13,;7.51,2.36,;8.85,3.12,;10.18,2.35,;11.51,3.12,;11.52,4.67,;12.84,5.44,;14.18,4.67,;14.19,3.12,;15.52,2.36,;15.52,.82,;16.86,.05,;16.85,-1.49,;18.18,-2.25,;19.52,-1.49,;20.85,-2.26,;20.85,-3.8,;19.52,.05,;18.18,.83,;12.85,2.35,;15.52,5.45,;16.85,4.69,;15.51,6.99,)|

BDBM50429867

Cc1c(F)c(ccc1C(=O)N1CCOc2ccc(cc2C1)-c1ccc(N)nc1)S(C)(=O)=O

BDBM35165

Cc1c(Nc2c(CCCCN3CCC(N)CC3)cncc2C#N)ccc2[nH]ccc12

BDBM50302523

Cc1c(Nc2c(CCc3ccccc3)cncc2C#N)ccc2[nH]ccc12

BDBM50302508

Cc1c(Nc2c(\C=C/c3ccccc3)cncc2C#N)ccc2[nH]ccc12

BDBM50302524

Cc1c(Nc2c(\C=C\C3CCCCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35130

Cc1c(Nc2c(\C=C\CCCN3CCC(N)CC3)cncc2C#N)ccc2[nH]ccc12

BDBM35133

Cc1c(Nc2c(\C=C\CCCN3CCC(O)CC3)cncc2C#N)ccc2[nH]ccc12

BDBM35118

Cc1c(Nc2c(\C=C\CCCN3CCCCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35127

Cc1c(Nc2c(\C=C\CCCN3CCNCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35121

Cc1c(Nc2c(\C=C\CCCN3CCOCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35139

Cc1c(Nc2c(\C=C\CCN3CC(N)C3)cncc2C#N)ccc2[nH]ccc12

BDBM35145

Cc1c(Nc2c(\C=C\CCN3CCC(CC3)NS(=O)(=O)c3ccccc3)cncc2C#N)ccc2[nH]ccc12

BDBM35142

Cc1c(Nc2c(\C=C\CCN3CCC(CC3)NS(C)(=O)=O)cncc2C#N)ccc2[nH]ccc12

BDBM35149

Cc1c(Nc2c(\C=C\CCN3CCC(CC3)c3ccccc3)cncc2C#N)ccc2[nH]ccc12

BDBM35136

Cc1c(Nc2c(\C=C\CCN3CCC(CN)CC3)cncc2C#N)ccc2[nH]ccc12

BDBM35148

Cc1c(Nc2c(\C=C\CCN3CCC(CO)CC3)cncc2C#N)ccc2[nH]ccc12

BDBM35129

Cc1c(Nc2c(\C=C\CCN3CCC(N)CC3)cncc2C#N)ccc2[nH]ccc12

BDBM35132

Cc1c(Nc2c(\C=C\CCN3CCC(O)CC3)cncc2C#N)ccc2[nH]ccc12

BDBM35117

Cc1c(Nc2c(\C=C\CCN3CCCCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35154

Cc1c(Nc2c(\C=C\CCN3CCCNCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35137

Cc1c(Nc2c(\C=C\CCN3CCC[C@@H](N)C3)cncc2C#N)ccc2[nH]ccc12 |r|

BDBM35153

Cc1c(Nc2c(\C=C\CCN3CCC[C@@H](O)C3)cncc2C#N)ccc2[nH]ccc12 |r|

BDBM35138

Cc1c(Nc2c(\C=C\CCN3CCC[C@H](N)C3)cncc2C#N)ccc2[nH]ccc12 |r|

BDBM35152

Cc1c(Nc2c(\C=C\CCN3CCC[C@H](O)C3)cncc2C#N)ccc2[nH]ccc12 |r|

BDBM35157

Cc1c(Nc2c(\C=C\CCN3CCN(CC3)C(=O)C(C)(C)C)cncc2C#N)ccc2[nH]ccc12

BDBM35161

Cc1c(Nc2c(\C=C\CCN3CCN(CC3)S(=O)(=O)c3ccccc3)cncc2C#N)ccc2[nH]ccc12

BDBM35158

Cc1c(Nc2c(\C=C\CCN3CCN(CC3)S(C)(=O)=O)cncc2C#N)ccc2[nH]ccc12

BDBM35155

Cc1c(Nc2c(\C=C\CCN3CCN(CC3)c3ccccc3)cncc2C#N)ccc2[nH]ccc12

BDBM35126

Cc1c(Nc2c(\C=C\CCN3CCNCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35120

Cc1c(Nc2c(\C=C\CCN3CCOCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35140

Cc1c(Nc2c(\C=C\CCN3CC[C@@H](N)C3)cncc2C#N)ccc2[nH]ccc12 |r|

BDBM35151

Cc1c(Nc2c(\C=C\CCN3CC[C@@H](O)C3)cncc2C#N)ccc2[nH]ccc12 |r|

BDBM35141

Cc1c(Nc2c(\C=C\CCN3CC[C@H](N)C3)cncc2C#N)ccc2[nH]ccc12 |r|

BDBM35150

Cc1c(Nc2c(\C=C\CCN3CC[C@H](O)C3)cncc2C#N)ccc2[nH]ccc12 |r|

BDBM35128

Cc1c(Nc2c(\C=C\CN3CCC(N)CC3)cncc2C#N)ccc2[nH]ccc12

BDBM35131

Cc1c(Nc2c(\C=C\CN3CCC(O)CC3)cncc2C#N)ccc2[nH]ccc12

BDBM35116

Cc1c(Nc2c(\C=C\CN3CCCCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35125

Cc1c(Nc2c(\C=C\CN3CCNCC3)cncc2C#N)ccc2[nH]ccc12

BDBM35119

Cc1c(Nc2c(\C=C\CN3CCOCC3)cncc2C#N)ccc2[nH]ccc12

BDBM50313579

Cc1c(Nc2c(\C=C\c3ccc(CN4CCC(O)CC4)cc3)cncc2C#N)ccc2[nH]ccc12

BDBM50313591

Cc1c(Nc2c(\C=C\c3ccc(CN4CCC(O)CC4)cn3)cncc2C#N)ccc2[nH]ccc12

BDBM50313577

Cc1c(Nc2c(\C=C\c3ccc(CN4CCCCC4)cc3)cncc2C#N)ccc2[nH]ccc12

BDBM50313589

Cc1c(Nc2c(\C=C\c3ccc(CN4CCCCC4)cn3)cncc2C#N)ccc2[nH]ccc12

BDBM50313580

Cc1c(Nc2c(\C=C\c3ccc(CN4CCN(CCO)CC4)cc3)cncc2C#N)ccc2[nH]ccc12

BDBM50313592

Cc1c(Nc2c(\C=C\c3ccc(CN4CCN(CCO)CC4)cn3)cncc2C#N)ccc2[nH]ccc12

BDBM50313576

Cc1c(Nc2c(\C=C\c3ccc(CN4CCOCC4)cc3)cncc2C#N)ccc2[nH]ccc12

BDBM50313588

Cc1c(Nc2c(\C=C\c3ccc(CN4CCOCC4)cn3)cncc2C#N)ccc2[nH]ccc12

BDBM50302532

Cc1c(Nc2c(\C=C\c3ccc(OCCN4CCCC4)cc3)cncc2C#N)ccc2[nH]ccc12

BDBM50311965

Cc1c(Nc2c(\C=C\c3ccc(cc3)S(=O)(=O)N3CCCC3)cncc2C#N)ccc2[nH]ccc12

BDBM50311966

Cc1c(Nc2c(\C=C\c3ccc(cc3)S(=O)(=O)N3CCCCC3)cncc2C#N)ccc2[nH]ccc12

BDBM50311945

Cc1c(Nc2c(\C=C\c3ccc(cc3)S(N)(=O)=O)cncc2C#N)ccc2[nH]ccc12

BDBM50313585

Cc1c(Nc2c(\C=C\c3cccc(CN4CCC(O)CC4)c3)cncc2C#N)ccc2[nH]ccc12

BDBM50313597

Cc1c(Nc2c(\C=C\c3cccc(CN4CCC(O)CC4)n3)cncc2C#N)ccc2[nH]ccc12

BDBM50313583

Cc1c(Nc2c(\C=C\c3cccc(CN4CCCCC4)c3)cncc2C#N)ccc2[nH]ccc12

BDBM50313595

Cc1c(Nc2c(\C=C\c3cccc(CN4CCCCC4)n3)cncc2C#N)ccc2[nH]ccc12

BDBM50313586

Cc1c(Nc2c(\C=C\c3cccc(CN4CCN(CCO)CC4)c3)cncc2C#N)ccc2[nH]ccc12

BDBM50313598

Cc1c(Nc2c(\C=C\c3cccc(CN4CCN(CCO)CC4)n3)cncc2C#N)ccc2[nH]ccc12

BDBM50313570

Cc1c(Nc2c(\C=C\c3cccc(CN4CCNCC4)n3)cncc2C#N)ccc2[nH]ccc12

BDBM50313582

Cc1c(Nc2c(\C=C\c3cccc(CN4CCOCC4)c3)cncc2C#N)ccc2[nH]ccc12

BDBM50313594

Cc1c(Nc2c(\C=C\c3cccc(CN4CCOCC4)n3)cncc2C#N)ccc2[nH]ccc12

BDBM50302531

Cc1c(Nc2c(\C=C\c3cccc(OCCN4CCCC4)c3)cncc2C#N)ccc2[nH]ccc12

BDBM50311951

Cc1c(Nc2c(\C=C\c3cccc(c3)S(=O)(=O)N3CCCC3)cncc2C#N)ccc2[nH]ccc12

BDBM50311952

Cc1c(Nc2c(\C=C\c3cccc(c3)S(=O)(=O)N3CCCCC3)cncc2C#N)ccc2[nH]ccc12

BDBM50302519

Cc1c(Nc2c(\C=C\c3ccccc3)cncc2C#N)cc(Cl)c2[nH]ccc12

BDBM50302509

Cc1c(Nc2c(\C=C\c3ccccc3)cncc2C#N)ccc2[nH]ccc12

BDBM50302517

Cc1c(Nc2c(\C=C\c3ccccc3)cncc2C#N)ccc2n(C)ccc12

BDBM50302530

Cc1c(Nc2c(\C=C\c3ccccc3OCCN3CCCC3)cncc2C#N)ccc2[nH]ccc12

BDBM50263303

Cc1c(Nc2c(cnc3sc(CCC(=O)N4CCCC4)cc23)C#N)ccc2[nH]ccc12

BDBM50263133

Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCC(O)C4)cc23)C#N)ccc2[nH]ccc12

BDBM50263132

Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCCC4)cc23)C#N)ccc2[nH]ccc12

BDBM50263175

Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCCCC4)cc23)C#N)ccc2[nH]ccc12

BDBM50263216

Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCNCC4)cc23)C#N)ccc2[nH]ccc12

BDBM50263176

Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCOCC4)cc23)C#N)ccc2[nH]ccc12

BDBM50263302

Cc1c(Nc2c(cnc3sc(\C=C\C(=O)NN4CCCC4)cc23)C#N)ccc2[nH]ccc12

BDBM50263267

Cc1c(Nc2c(cnc3sc(\C=C\C(=O)Nc4ccccc4)cc23)C#N)ccc2[nH]ccc12

BDBM50263218

Cc1c(Nc2c(cnc3sc(\C=C\C(N)=O)cc23)C#N)ccc2[nH]ccc12

BDBM50262605

Cc1c(Nc2c(cnc3sc(\C=C\CN4CCCC4)cc23)C#N)ccc2[nH]ccc12

BDBM50262604

Cc1c(Nc2c(cnc3sc(cc23)-c2cccc(c2)C(=O)N2CCCC2)C#N)ccc2[nH]ccc12

BDBM50377812

Cc1c(Nc2c(cnc3sc(cc23)-c2ccccc2)C#N)ccc2[nH]ccc12

BDBM50302049

Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCCC4)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302045

Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCCCC4)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302046

Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCCCC4)ccc3s2)C#N)ccc2[nH]ccc12

BDBM50302038

Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCN(CC4)S(C)(=O)=O)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302039

Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCN(CC4)c4ccccn4)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302040

Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCNCC4)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302050

Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCOCC4)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302041

Cc1c(Nc2c(cncc2-c2cc3cc(CN4CC[N+](C)([O-])CC4)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302051

Cc1c(Nc2c(cncc2-c2cc3cc(CNC4CCCCC4)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302035

Cc1c(Nc2c(cncc2-c2cc3cc(CNCC(O)CO)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302034

Cc1c(Nc2c(cncc2-c2cc3cc(CNCCCO)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302033

Cc1c(Nc2c(cncc2-c2cc3cc(CNCCO)ccc3o2)C#N)ccc2[nH]ccc12

BDBM50302043

Cc1c(Nc2c(cncc2-c2cc3ccccc3o2)C#N)ccc2[nH]ccc12

BDBM50302044

Cc1c(Nc2c(cncc2-c2cc3ccccc3s2)C#N)ccc2[nH]ccc12

BDBM50301691

Cc1c(Nc2c(cncc2-c2ccc(CN3CCCC3)o2)C#N)ccc2[nH]ccc12

BDBM50301690

Cc1c(Nc2c(cncc2-c2ccc(CN3CCCCC3)o2)C#N)ccc2[nH]ccc12

BDBM50301680

Cc1c(Nc2c(cncc2-c2ccc(CN3CCOCC3)cc2)C#N)ccc2[nH]ccc12

BDBM50301688

Cc1c(Nc2c(cncc2-c2ccc(CN3CCOCC3)o2)C#N)ccc2[nH]ccc12

BDBM50301689

Cc1c(Nc2c(cncc2-c2ccc(CN3CCSCC3)o2)C#N)ccc2[nH]ccc12

BDBM50258346

Cc1c(Nc2c(cncc2-c2ccc(OCCN3CCC(CC3)N3CCCC3)cc2)C#N)ccc2[nH]ccc12

BDBM50258344

Cc1c(Nc2c(cncc2-c2ccc(OCCN3CCCC3)cc2)C#N)ccc2[nH]ccc12

BDBM50258345

Cc1c(Nc2c(cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)C#N)ccc2[nH]ccc12

BDBM50258821

Cc1c(Nc2c(cncc2-c2ccc(OCCN3CCOCC3)cc2)C#N)ccc2[nH]ccc12

BDBM50301681

Cc1c(Nc2c(cncc2-c2cccc(CN3CCOCC3)c2)C#N)ccc2[nH]ccc12

BDBM50258797

Cc1c(Nc2c(cncc2-c2ccccc2)C#N)ccc2[nH]ccc12

BDBM50301695

Cc1c(Nc2c(cncc2-c2coc(CN3CCN(CC3)C3CCCC3)c2)C#N)ccc2[nH]ccc12

BDBM50302521

Cc1c(Oc2c(\C=C\c3ccccc3)cncc2C#N)ccc2[nH]ccc12

BDBM50262606

Cc1c(\C=C\C(=O)N2CCCC2)sc2ncc(C#N)c(Nc3ccc4[nH]ccc4c3C)c12

BDBM50348880

Cc1c(cn2ncnc(Nc3cc(ccc3C)C(=O)NC3CC3)c12)C(=O)c1ccccc1

BDBM50377813

Cc1c[nH]c2ccc(Nc3c(cnc4sc(cc34)-c3ccccc3)C#N)cc12

BDBM50302516

Cc1cc(Nc2c(\C=C\c3ccccc3)cncc2C#N)c(C)c2cc[nH]c12

BDBM50525596

Cc1cc(cc(c1)C1(CN)CCC1)-c1ccnc2[nH]nc(c12)C(F)(F)F

BDBM50525597

Cc1cc(cc(c1)C1(CN)COC1)-c1ccnc2[nH]nc(c12)C(F)(F)F

BDBM50302515

Cc1cc2c(C)c(Nc3c(\C=C\c4ccccc4)cncc3C#N)ccc2[nH]1

BDBM251516

Cc1cc2c(cccc2[nH]1)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(N)CC1

BDBM50302514

Cc1cc2cc(Nc3c(\C=C\c4ccccc4)cncc3C#N)ccc2[nH]1

BDBM50377814

Cc1cc2cc(Nc3c(cnc4sc(cc34)-c3ccccc3)C#N)ccc2[nH]1

BDBM50196976

Cc1ccc(C)c(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)c1 |(-10.89,-8.66,;-9.56,-9.43,;-9.56,-10.97,;-8.22,-11.74,;-6.89,-10.97,;-5.55,-11.73,;-6.89,-9.44,;-5.56,-8.67,;-4.22,-9.44,;-2.89,-8.67,;-2.89,-7.12,;-1.56,-6.35,;-.22,-7.12,;-.22,-8.67,;1.12,-9.44,;1.12,-10.98,;2.45,-11.74,;2.45,-13.28,;3.78,-14.05,;5.11,-13.28,;6.44,-14.05,;6.44,-15.59,;5.11,-11.74,;3.78,-10.96,;-1.56,-9.44,;1.11,-6.34,;2.45,-7.1,;1.1,-4.8,;-8.22,-8.66,)|

BDBM21079

Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1

BDBM251531

Cc1ccc(N2CCC(N)CC2)c(NC(=O)c2nc(cnc2N)-c2ncccc2C(F)(F)F)n1

BDBM251530

Cc1ccc(N2CCC(N)CC2)c(NC(=O)c2nc(cnc2N)-c2ncccc2OC(F)(F)F)n1

BDBM13533

Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C

BDBM50299081

Cc1ccc(o1)-c1ccc2occ(-c3ccc(cc3)[S@](C)=O)c2c1 |r|

BDBM50235280

Cc1ccc2ccc(CN)cc2c1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:15|

BDBM50235289

Cc1ccc2ccc(CN)cc2c1C1=C(C(=O)NC1=O)c1cn(C)c2ccccc12 |t:15|

BDBM50196973

Cc1cccc(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)c1 |(-9.6,-1.63,;-9.6,-.09,;-10.94,.68,;-10.94,2.22,;-9.61,2.99,;-8.28,2.22,;-6.94,2.98,;-5.61,2.21,;-4.27,2.98,;-4.27,4.53,;-2.94,5.3,;-1.61,4.53,;-1.6,2.98,;-.27,2.22,;-.27,.68,;1.07,-.09,;1.06,-1.63,;2.39,-2.39,;3.73,-1.63,;5.06,-2.4,;5.06,-3.94,;3.73,-.09,;2.39,.69,;-2.94,2.21,;-.27,5.31,;1.06,4.55,;-.28,6.85,;-8.27,.68,)|

BDBM50196987

Cc1cccc(CNc2ncc(c(NCC3CCC(CN)CC3)n2)[N+]([O-])=O)c1C |(20.87,-.91,;20.86,.63,;19.52,1.4,;19.52,2.95,;20.86,3.71,;22.19,2.94,;23.52,3.71,;24.86,2.94,;26.19,3.71,;26.19,5.25,;27.52,6.02,;28.86,5.26,;28.86,3.71,;30.2,2.94,;30.2,1.4,;31.53,.63,;31.53,-.9,;32.86,-1.67,;34.19,-.91,;35.53,-1.68,;35.52,-3.22,;34.2,.64,;32.86,1.41,;27.53,2.93,;30.19,6.03,;31.53,5.27,;30.19,7.58,;22.19,1.41,;23.53,.64,)|

BDBM50196955

Cc1ccccc1CCNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(5.14,-.57,;5.12,.97,;3.79,1.72,;3.77,3.27,;5.1,4.05,;6.44,3.29,;6.44,1.75,;7.78,.99,;9.11,1.77,;10.45,1,;11.78,1.78,;11.77,3.33,;13.1,4.1,;14.43,3.34,;14.43,1.8,;15.77,1.03,;15.78,-.51,;17.11,-1.28,;17.11,-2.82,;18.44,-3.58,;19.77,-2.82,;21.1,-3.59,;21.1,-5.13,;19.77,-1.28,;18.44,-.5,;13.11,1.02,;15.77,4.11,;17.11,3.34,;15.77,5.65,)|

BDBM50196948

Cc1ccccc1CNc1ncc(c(NCC2CCC(CN)CC2)n1)[N+]([O-])=O |(26.51,-43.74,;25.18,-42.97,;23.85,-43.75,;22.51,-42.98,;22.51,-41.43,;23.84,-40.67,;25.18,-41.44,;26.51,-40.67,;27.84,-41.44,;29.18,-40.67,;29.18,-39.13,;30.51,-38.36,;31.84,-39.12,;31.85,-40.67,;33.18,-41.44,;33.19,-42.98,;34.52,-43.75,;34.52,-45.28,;35.84,-46.05,;37.18,-45.29,;38.51,-46.06,;38.51,-47.6,;37.18,-43.74,;35.85,-42.97,;30.51,-41.45,;33.18,-38.35,;34.52,-39.11,;33.17,-36.81,)|

BDBM251533

Cc1ccnc(c1F)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1

BDBM50237710

Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F

BDBM50332294

Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C

BDBM25919

Cc1cnc2c(NCCN)nc3ccc(C)cc3n12

BDBM50391912

Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)N)n1

BDBM50235833

Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12

BDBM15138

Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1 |r|

BDBM251463

Cc1nc(-c2cnc(N)c(n2)C(=O)Nc2ncccc2N2CCC(C)(N)CC2)c2cc(F)ccc2n1

BDBM13216

Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1

BDBM35163

Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\CCN1CCC(CC1)NS(C)(=O)=O

BDBM35162

Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\CCN1CCC(N)CC1

BDBM35164

Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\CCN1CCNCC1

BDBM50311958

Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\c1ccc(cc1)S(=O)(=O)N1CCCC1

BDBM50311959

Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\c1ccc(cc1)S(=O)(=O)N1CCCCC1

BDBM50311955

Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\c1cccc(c1)S(=O)(=O)N1CCCC1

BDBM50311956

Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\c1cccc(c1)S(=O)(=O)N1CCCCC1

BDBM50536681

Cc1sc(cc1-c1cnn2cc(Cl)cnc12)C(=O)N[C@@H]1[C@H](N)CCCC1(F)F |r|

BDBM50573869

Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1 |r|

BDBM50302518

Clc1cc2[nH]ccc2cc1Nc1c(\C=C\c2ccccc2)cncc1C#N

BDBM4851

Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1

BDBM50240301

Clc1ccc(nc1-n1c2cccnc2[nH]c1=O)N1CCCNCC1 |(7.24,-4.14,;8.58,-4.91,;9.91,-4.14,;11.24,-4.9,;11.25,-6.45,;9.91,-7.22,;8.57,-6.45,;7.24,-7.22,;7.09,-8.75,;8.11,-9.89,;7.63,-11.34,;6.12,-11.66,;5.1,-10.52,;5.58,-9.06,;4.81,-7.74,;5.84,-6.59,;5.53,-5.09,;12.58,-7.22,;12.46,-8.76,;13.6,-9.8,;15.12,-9.56,;15.89,-8.23,;15.32,-6.8,;13.84,-6.35,)|

BDBM50240304

Clc1ccc2OCCCCOc3ccnc4[nH]c(=O)n(-c1n2)c34

BDBM24654

Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1

BDBM50563322

Clc1cncc(-c2cc3ccccc3o2)c1N1CCC2(CCNC2=O)CC1

BDBM50563323

Clc1cncc(-c2cc3ccccc3s2)c1N1CCC2(CCNC2=O)CC1

BDBM31088

Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12

BDBM50363167

Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12

BDBM50135286

Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F

BDBM50235281

Cn1cc(C2=C(C(=O)NC2=O)c2c(Cl)ccc3ccc(CN)cc23)c2ccccc12 |t:4|

BDBM50235287

Cn1cc(C2=C(C(=O)NC2=O)c2c(Cl)ccc3ccc(CN4CCC4)cc23)c2ccccc12 |t:4|

BDBM50235279

Cn1cc(C2=C(C(=O)NC2=O)c2cccc3cc(CN)ccc23)c2ccccc12 |t:4|

BDBM50235278

Cn1cc(C2=C(C(=O)NC2=O)c2cccc3ccc(CN)cc23)c2ccccc12 |t:4|

BDBM50128285

Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12 |t:4|

BDBM50393219

Cn1cc(C2=C(C(=O)NC2=O)c2nc(nc3ccccc23)N2CCNCC2)c2ccccc12 |t:4|

BDBM50073190

Cn1cc(cn1)-c1ccc(cc1)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1

BDBM60589

Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1

BDBM50536678

Cn1cc(cn1)-c1cnc2c(cnn2c1)-c1csc(c1)C(=O)NCC(F)(F)F

BDBM50536679

Cn1cc(cn1)-c1cnc2c(cnn2c1)-c1csc(c1)C(=O)N[C@@H]1CCCC[C@@H]1N |r|

BDBM251512

Cn1ccc2c(cccc12)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(N)CC1

BDBM50302513

Cn1ccc2cc(Nc3c(\C=C\c4ccccc4)cncc3C#N)ccc12

BDBM50377815

Cn1ccc2cc(Nc3c(cnc4sc(cc34)-c3ccccc3)C#N)ccc12

BDBM50327046

Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12

BDBM50355497

Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO

BDBM251498

Cn1ncc2c(ncnc12)-c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(N)CC1

BDBM50536675

FC(F)(F)CNC(=O)c1cc(cs1)-c1cnn2cc(cnc12)-c1ccc(OCCN2CCCCC2)cc1

BDBM50235817

FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12

BDBM50235820

FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12

BDBM50517666

FC(F)(F)Oc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC2CCCCC2)C(C4)C3)n1 |TLB:37:36:27:25.24.23,THB:29:28:27:25.24.23,37:24:28.36.38:27,23:24:28:38.22.27,23:22:28:25.37.24,(38.54,-18.1,;38.53,-16.69,;37.29,-17.72,;39.79,-17.71,;38.53,-15.15,;37.19,-14.38,;35.86,-15.16,;34.52,-14.38,;34.52,-12.84,;35.86,-12.08,;37.19,-12.85,;38.52,-12.08,;38.52,-10.54,;39.86,-9.77,;41.19,-10.54,;42.53,-9.77,;42.52,-8.22,;43.85,-7.44,;45.18,-6.67,;41.19,-7.46,;41.18,-5.92,;39.85,-5.15,;38.51,-5.92,;38.94,-7.37,;37.74,-8.32,;36.6,-7.45,;36.14,-6.11,;37.29,-5.17,;34.4,-5.99,;32.95,-5.46,;31.77,-6.46,;30.32,-5.92,;29.15,-6.91,;29.41,-8.43,;30.86,-8.96,;32.04,-7.96,;35.67,-6.89,;36.11,-8.34,;36.89,-5.88,;39.86,-8.23,)|

BDBM50517671

FC(F)(F)Oc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC2CCOCC2)C(C4)C3)n1 |TLB:37:36:27:25.24.23,THB:29:28:27:25.24.23,37:24:28.36.38:27,23:24:28:38.22.27,23:22:28:25.37.24,(38.25,-40.27,;38.24,-38.86,;37,-39.89,;39.5,-39.88,;38.24,-37.32,;36.9,-36.56,;35.58,-37.33,;34.23,-36.56,;34.23,-35.02,;35.57,-34.25,;36.9,-35.02,;38.23,-34.26,;38.23,-32.72,;39.57,-31.95,;40.9,-32.72,;42.24,-31.95,;42.24,-30.39,;43.56,-29.62,;44.89,-28.84,;40.9,-29.63,;40.9,-28.09,;39.56,-27.32,;38.22,-28.09,;38.65,-29.54,;37.45,-30.5,;36.31,-29.63,;35.85,-28.29,;37,-27.35,;34.11,-28.16,;32.66,-27.64,;31.48,-28.63,;30.04,-28.1,;28.86,-29.09,;29.13,-30.61,;30.58,-31.13,;31.76,-30.14,;35.38,-29.06,;35.82,-30.51,;36.6,-28.06,;39.57,-30.4,)|

BDBM50312153

FC(F)(F)c1cccc(NC(=O)Nc2cccc(c2)-c2cn3ccnc3c(NCc3ccncc3)n2)c1

BDBM50258287

FC(F)(F)c1cccc(c1)-c1nnc2ccc(NC3CCNCC3)nn12

BDBM50315652

FC(F)(F)c1cccc(c1)C(=O)Nc1cccc(c1)-c1ncnc2sc(cc12)-c1ccncc1

BDBM50573009

FC(F)(F)c1ccncc1CNc1cc(NC2CCOCC2)c(cn1)C#N

BDBM50573010

FC(F)(F)c1ccncc1CNc1cc(NCC2CCOCC2)c(cn1)C#N

BDBM50573011

FC(F)(F)c1ccncc1CNc1cc(NCCC2CCOCC2)c(cn1)C#N

BDBM50573018

FC(F)(F)c1ccncc1CNc1cc(N[C@H]2CC[C@H](CC2)c2nc[nH]n2)c(cn1)C#N |r,wU:16.16,19.23,(7.52,-15.82,;9.06,-15.82,;8.29,-14.48,;10.41,-15.07,;9.04,-17.36,;7.69,-18.11,;7.66,-19.65,;8.98,-20.44,;10.33,-19.69,;10.35,-18.15,;11.7,-17.41,;11.73,-15.87,;13.08,-15.12,;13.1,-13.58,;14.45,-12.84,;14.48,-11.3,;15.83,-10.55,;15.85,-9.01,;17.21,-8.27,;18.53,-9.07,;18.49,-10.61,;17.15,-11.35,;19.88,-8.33,;20.07,-6.81,;21.58,-6.52,;22.32,-7.88,;21.27,-9,;15.77,-13.63,;15.74,-15.17,;14.39,-15.92,;17.12,-12.89,;18.47,-12.14,)|

BDBM50573019

FC(F)(F)c1ccncc1CNc1cc(N[C@H]2CC[C@H](CC2)n2cncn2)c(cn1)C#N |r,wU:16.16,19.23,(7.35,-13.31,;8.89,-13.31,;8.12,-11.98,;10.24,-12.57,;8.87,-14.85,;7.52,-15.6,;7.49,-17.14,;8.81,-17.93,;10.16,-17.18,;10.18,-15.64,;11.53,-14.9,;11.56,-13.36,;12.91,-12.61,;12.93,-11.07,;14.28,-10.33,;14.31,-8.79,;15.66,-8.05,;15.68,-6.51,;17.04,-5.77,;18.35,-6.57,;18.32,-8.11,;16.97,-8.84,;19.71,-5.83,;21.09,-6.49,;22.15,-5.37,;21.41,-4.02,;19.9,-4.3,;15.6,-11.12,;15.57,-12.66,;14.22,-13.41,;16.95,-10.38,;18.29,-9.63,)|

BDBM50132260

Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F

BDBM4779

Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

BDBM15244

Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |(-1.69,6.87,;-1.69,5.33,;-.36,4.56,;-.36,3.02,;-1.69,2.25,;-1.69,.71,;-3.03,-.06,;-3.03,-1.6,;-4.36,-2.37,;-5.75,-1.54,;-7.08,-2.31,;-7.08,-3.85,;-5.75,-4.62,;-4.42,-3.85,;-5.75,-6.16,;-7.08,-6.93,;-8.42,-6.16,;-8.42,-4.62,;-9.75,-3.85,;-8.42,-1.54,;-9.75,-2.31,;-8.42,,;-7.08,.77,;-5.75,,;-4.36,.71,;-3.03,3.02,;-4.36,2.25,;-3.03,4.56,)|

BDBM50427371

Fc1ccc(nc1-c1n[nH]c2ncccc12)N1CCNCC1

BDBM50240299

Fc1ccc(nc1-n1c2cccnc2[nH]c1=O)N1CCCNCC1 |(26.29,-15.27,;27.62,-16.04,;28.95,-15.27,;30.29,-16.03,;30.29,-17.58,;28.96,-18.35,;27.62,-17.58,;26.29,-18.35,;26.13,-19.88,;27.15,-21.02,;26.68,-22.47,;25.17,-22.79,;24.15,-21.65,;24.63,-20.19,;23.86,-18.87,;24.89,-17.72,;24.57,-16.22,;31.63,-18.35,;31.51,-19.89,;32.65,-20.93,;34.17,-20.69,;34.94,-19.36,;34.36,-17.93,;32.89,-17.48,)|

BDBM50355501

N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|

BDBM50377817

N#Cc1cnc2sc(cc2c1NCc1ccc2[nH]ccc2c1)-c1ccccc1

BDBM50377824

N#Cc1cnc2sc(cc2c1Nc1ccc2[nH]ccc2c1)-c1ccc(CN2CCOCC2)cc1

BDBM50239331

N#Cc1cnc2sc(cc2c1Nc1ccc2[nH]ccc2c1)-c1ccccc1

BDBM50377821

N#Cc1cnc2sc(cc2c1Nc1ccc2cc[nH]c2c1)-c1ccccc1

BDBM50377822

N#Cc1cnc2sc(cc2c1Nc1cccc2[nH]ccc12)-c1ccccc1

BDBM50377820

N#Cc1cnc2sc(cc2c1Nc1cccc2cc[nH]c12)-c1ccccc1

BDBM50377818

N#Cc1cnc2sc(cc2c1Oc1ccc2[nH]ccc2c1)-c1ccccc1

BDBM29825

N#Cc1cncc(-c2cccc(OCCN3CCCC3)c2)c1Nc1ccc2[nH]ccc2c1

BDBM29821

N#Cc1cncc(-c2cccc(OCCN3CCCC3)c2)c1Nc1cccc2[nH]ccc12

BDBM29822

N#Cc1cncc(-c2cccc(OCCN3CCCCC3)c2)c1Nc1cccc2[nH]ccc12

BDBM29826

N#Cc1cncc(-c2cccc(OCCN3CCOCC3)c2)c1Nc1ccc2[nH]ccc2c1

BDBM29827

N#Cc1cncc(-c2cccc(OCCN3CCOCC3)c2)c1Nc1ccc2cc[nH]c2c1

BDBM29823

N#Cc1cncc(-c2cccc(OCCN3CCOCC3)c2)c1Nc1cccc2[nH]ccc12

BDBM50302511

N#Cc1cncc(C=Cc2ccccc2)c1Nc1cccc2[nH]ccc12 |w:7.6|

BDBM50302510

N#Cc1cncc(\C=C\c2ccccc2)c1Nc1ccc2[nH]ccc2c1

BDBM50302512

N#Cc1cncc(\C=C\c2ccccc2)c1Nc1ccc2cc[nH]c2c1

BDBM50302520

N#Cc1cncc(\C=C\c2ccccc2)c1Oc1ccc2[nH]ccc2c1

BDBM50573014

NC(=O)[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:6.9,3.2,(23.15,-9.78,;21.84,-8.98,;21.87,-7.44,;20.49,-9.72,;19.17,-8.92,;17.81,-9.66,;17.79,-11.2,;19.1,-12,;20.45,-11.26,;16.44,-11.94,;16.41,-13.48,;15.06,-14.22,;15.04,-15.76,;13.69,-16.51,;13.66,-18.05,;12.31,-18.79,;12.29,-20.33,;10.94,-21.08,;9.62,-20.29,;9.65,-18.75,;11,-18,;11.02,-16.46,;9.48,-16.46,;10.25,-15.13,;12.37,-15.72,;16.35,-16.56,;17.7,-15.81,;17.73,-14.27,;19.08,-13.53,;20.43,-12.78,)|

BDBM50573015

NC(=O)[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:6.9,3.2,(38.42,-10.66,;37.11,-9.86,;37.14,-8.32,;35.76,-10.6,;34.44,-9.8,;33.08,-10.54,;33.06,-12.08,;34.37,-12.87,;35.72,-12.14,;31.71,-12.82,;31.68,-14.36,;30.33,-15.1,;30.31,-16.64,;28.96,-17.39,;28.93,-18.93,;27.58,-19.67,;27.56,-21.21,;26.21,-21.96,;24.89,-21.17,;24.92,-19.63,;26.27,-18.88,;26.29,-17.34,;24.75,-17.34,;25.52,-16,;27.64,-16.6,;31.62,-17.44,;32.97,-16.69,;33,-15.15,;34.35,-14.41,;35.69,-13.66,)|

BDBM50573012

NC(=O)[C@@H]1C[C@@H](C1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:5.7,3.2,(27.88,-5.48,;26.56,-4.69,;26.59,-3.15,;25.22,-5.43,;23.74,-5.01,;23.3,-6.48,;24.79,-6.91,;21.96,-7.23,;21.93,-8.77,;20.58,-9.51,;20.55,-11.05,;19.2,-11.8,;19.18,-13.34,;17.83,-14.08,;17.8,-15.62,;16.45,-16.37,;15.14,-15.58,;15.16,-14.04,;16.51,-13.29,;16.54,-11.75,;15,-11.75,;15.77,-10.41,;17.89,-11,;21.87,-11.85,;23.22,-11.1,;23.24,-9.56,;24.59,-8.82,;25.94,-8.07,)|

BDBM50573013

NC(=O)[C@H]1C[C@@H](C1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:5.7,wD:3.2,(41.92,-6.07,;40.6,-5.28,;40.63,-3.74,;39.26,-6.02,;37.78,-5.6,;37.35,-7.07,;38.83,-7.5,;36,-7.82,;35.97,-9.36,;34.62,-10.1,;34.59,-11.64,;33.24,-12.39,;33.22,-13.93,;31.87,-14.67,;31.84,-16.21,;30.49,-16.96,;29.18,-16.17,;29.2,-14.63,;30.55,-13.88,;30.58,-12.34,;29.04,-12.34,;29.81,-11,;31.93,-11.59,;35.91,-12.44,;37.26,-11.69,;37.28,-10.15,;38.63,-9.41,;39.98,-8.66,)|

BDBM50110208

NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1

BDBM50095952

NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(C[C@@H]1F)c1ccc(cn1)C#N |r|

BDBM50391899

NC(CNc1nc(cc2cnccc12)-c1ccncc1)Cc1ccccc1

BDBM50387327

NC1CCCN(C1)c1cccc(n1)C(=O)c1cccnc1N

BDBM251571

NC1CCCN(C1)c1ccncc1NC(=O)c1nc(cnc1N)-c1ccccc1C(F)(F)F

BDBM50391903

NC1CCCN(C1)c1nc(cc2cnccc12)-c1ccncc1

BDBM50387334

NC1CCN(C1)c1cccc(n1)C(=O)c1cccnc1N

BDBM50387336

NC1CCN(CC1)c1cccc(n1)C(=O)c1cccnc1N

BDBM251573

NC1CCN(CC1)c1ccccc1NC(=O)c1nc(cnc1N)-c1ccccc1

BDBM251524

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1cc(cc(c1)C(F)(F)F)N1CCOCC1

BDBM251507

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1cc(ccc1C(F)(F)F)N1CCOCC1

BDBM251491

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1cccc(c1)N1CCOCC1

BDBM251501

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1cccc(n1)N1CCOCC1

BDBM251506

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1cccc2[nH]c(cc12)C(F)(F)F

BDBM251522

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1cccc2[nH]ccc12

BDBM251513

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1cccc2[nH]ncc12

BDBM251495

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ccnc(n1)N1CCOCC1

BDBM251459

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1csc(n1)N1CCOCC1

BDBM251523

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(cc2ccccc12)N1CCOCC1

BDBM251492

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)C(F)(F)F

BDBM251504

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)N1CCC1

BDBM251517

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)N1CCOCC1

BDBM251515

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(nc2ccc(F)cc12)N1CCOCC1

BDBM251458

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ncc1C(F)(F)F)N1CCOCC1

BDBM251452

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1C(F)(F)F

BDBM251500

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1F

BDBM251453

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F

BDBM251481

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncnc2CCCCc12

BDBM251490

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncnc2[nH]cc(F)c12

BDBM251482

NC1CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncnc2sccc12

BDBM251574

NC1CCN(CC1)c1ccncc1NC(=O)c1nc(cnc1N)-c1ccccc1

BDBM251572

NC1CCN(CC1)c1ccncc1NC(=O)c1nc(cnc1N)-c1ccccc1F

BDBM251494

NC1CCN(CC1F)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F

BDBM50525587

NCC1(CCC1)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F

BDBM50525591

NCC1(CCC1)c1cccc(c1)-c1ccnc2[nH]ncc12

BDBM50525592

NCC1(CCCC1)c1cccc(c1)-c1ccnc2[nH]ncc12

BDBM50525585

NCC1(CCCCC1)c1cccc(c1)-c1ccnc2[nH]ncc12

BDBM50525586

NCC1(CCOCC1)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F

BDBM50525601

NCC1(CCOCC1)c1cccc(c1)-c1ccnc2[nH]ncc12

BDBM50525583

NCC1(COC1)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F

BDBM50196950

NCC1CCC(CNc2nc(NC(=O)c3ccccc3Br)ncc2[N+]([O-])=O)CC1 |(5.36,-26.02,;5.36,-24.48,;4.03,-23.7,;2.7,-24.47,;1.37,-23.7,;1.36,-22.17,;.03,-21.4,;.03,-19.86,;-1.31,-19.09,;-2.64,-19.86,;-3.98,-19.09,;-5.31,-19.86,;-6.65,-19.09,;-6.65,-17.55,;-7.98,-19.86,;-9.32,-19.09,;-10.65,-19.86,;-10.64,-21.4,;-9.31,-22.17,;-7.98,-21.4,;-6.65,-22.17,;-3.98,-17.55,;-2.65,-16.78,;-1.31,-17.54,;.02,-16.76,;1.36,-17.53,;.02,-15.22,;2.7,-21.38,;4.03,-22.16,)|

BDBM50196980

NCC1CCC(CNc2nc(NC3Cc4ccccc4C3)ncc2[N+]([O-])=O)CC1 |(5.74,-49.23,;5.75,-47.69,;4.41,-46.92,;3.08,-47.68,;1.75,-46.92,;1.75,-45.38,;.41,-44.61,;.41,-43.07,;-.93,-42.31,;-2.26,-43.08,;-3.6,-42.31,;-4.93,-43.08,;-6.27,-42.31,;-6.43,-40.78,;-7.94,-40.46,;-8.71,-39.14,;-10.24,-39.15,;-11,-40.49,;-10.22,-41.8,;-8.7,-41.79,;-7.67,-42.93,;-3.6,-40.76,;-2.27,-39.99,;-.93,-40.76,;.4,-39.98,;1.74,-40.74,;.4,-38.44,;3.08,-44.6,;4.41,-45.38,)|

BDBM50196942

NCC1CCC(CNc2nc(NCCCCc3ccccc3)ncc2[N+]([O-])=O)CC1 |(5.66,-5.07,;5.66,-3.53,;4.33,-2.75,;3,-3.52,;1.67,-2.75,;1.67,-1.21,;.34,-.45,;.33,1.09,;-1,1.86,;-2.33,1.09,;-3.66,1.84,;-4.99,1.07,;-6.33,1.83,;-7.66,1.05,;-9,1.81,;-10.33,1.03,;-11.67,1.79,;-11.68,3.33,;-13.01,4.09,;-14.33,3.31,;-14.33,1.77,;-13,1.01,;-3.67,3.39,;-2.34,4.17,;-1,3.4,;.33,4.17,;1.67,3.41,;.33,5.71,;3,-.44,;4.33,-1.21,)|

BDBM50196933

NCC1CCC(CNc2nc(NCCCc3ccccc3)ncc2[N+]([O-])=O)CC1 |(37.09,-49.36,;37.09,-47.82,;35.76,-47.04,;34.42,-47.81,;33.09,-47.04,;33.09,-45.51,;31.76,-44.74,;31.75,-43.2,;30.42,-42.43,;29.08,-43.2,;27.75,-42.43,;26.41,-43.2,;25.08,-42.43,;23.74,-43.2,;22.41,-42.43,;21.08,-43.2,;19.75,-42.42,;18.42,-43.19,;18.42,-44.73,;19.76,-45.5,;21.09,-44.73,;27.75,-40.89,;29.08,-40.12,;30.41,-40.88,;31.75,-40.1,;33.08,-40.87,;31.74,-38.56,;34.42,-44.73,;35.76,-45.5,)|

BDBM50196968

NCC1CCC(CNc2nc(NCCc3ccc(F)cc3)ncc2[N+]([O-])=O)CC1 |(22.9,-17.09,;22.91,-15.55,;21.57,-14.78,;20.24,-15.54,;18.92,-14.78,;18.92,-13.24,;17.58,-12.47,;17.58,-10.93,;16.24,-10.17,;14.92,-10.94,;13.58,-10.18,;12.25,-10.96,;10.91,-10.2,;9.58,-10.98,;8.25,-10.21,;8.24,-8.67,;6.91,-7.91,;5.58,-8.69,;4.24,-7.93,;5.59,-10.24,;6.93,-10.99,;13.57,-8.63,;14.9,-7.86,;16.24,-8.62,;17.58,-7.85,;18.91,-8.62,;17.57,-6.31,;20.24,-12.46,;21.57,-13.24,)|

BDBM50196937

NCC1CCC(CNc2nc(NCCc3cccc(F)c3)ncc2[N+]([O-])=O)CC1 |(6.52,-16.97,;6.53,-15.43,;5.19,-14.65,;3.86,-15.42,;2.54,-14.65,;2.54,-13.11,;1.2,-12.35,;1.2,-10.81,;-.14,-10.04,;-1.46,-10.81,;-2.8,-10.06,;-4.13,-10.83,;-5.47,-10.07,;-6.8,-10.85,;-8.13,-10.09,;-9.45,-10.87,;-10.79,-10.11,;-10.8,-8.57,;-9.47,-7.79,;-9.48,-6.25,;-8.14,-8.55,;-2.81,-8.51,;-1.48,-7.73,;-.14,-8.5,;1.2,-7.73,;2.53,-8.49,;1.19,-6.19,;3.86,-12.34,;5.19,-13.11,)|

BDBM50196963

NCC1CCC(CNc2nc(NCCc3ccccc3)ncc2[N+]([O-])=O)CC1 |(20.36,-49.58,;20.37,-48.04,;19.04,-47.27,;17.7,-48.03,;16.37,-47.27,;16.37,-45.73,;15.03,-44.96,;15.03,-43.42,;13.7,-42.66,;12.36,-43.43,;11.02,-42.66,;9.69,-43.43,;8.36,-42.66,;7.02,-43.42,;5.69,-42.65,;5.7,-41.11,;4.37,-40.34,;3.03,-41.11,;3.04,-42.66,;4.37,-43.42,;11.03,-41.11,;12.36,-40.34,;13.69,-41.11,;15.03,-40.33,;16.36,-41.09,;15.02,-38.79,;17.7,-44.95,;19.04,-45.73,)|

BDBM50196977

NCC1CCC(CNc2nc(NCCc3ccccc3F)ncc2[N+]([O-])=O)CC1 |(36.65,-5.31,;36.65,-3.77,;35.32,-2.99,;33.99,-3.76,;32.66,-2.99,;32.66,-1.45,;31.32,-.69,;31.32,.85,;29.98,1.62,;28.66,.84,;27.32,1.6,;26,.83,;24.66,1.59,;23.33,.81,;21.99,1.57,;21.99,3.11,;20.65,3.87,;19.32,3.09,;19.33,1.54,;20.67,.79,;20.69,-.75,;27.31,3.15,;28.65,3.93,;29.98,3.16,;31.32,3.93,;32.65,3.17,;31.32,5.47,;33.99,-.68,;35.32,-1.45,)|

BDBM50196935

NCC1CCC(CNc2nc(NCc3c(F)cccc3F)ncc2[N+]([O-])=O)CC1 |(5.39,-47.23,;5.39,-45.69,;4.06,-44.92,;2.73,-45.69,;1.4,-44.92,;1.4,-43.38,;.07,-42.62,;.07,-41.08,;-1.27,-40.31,;-2.61,-41.08,;-3.94,-40.31,;-5.27,-41.08,;-6.61,-40.31,;-7.94,-41.08,;-7.94,-42.61,;-6.6,-43.37,;-9.27,-43.38,;-10.61,-42.61,;-10.61,-41.07,;-9.27,-40.3,;-9.27,-38.76,;-3.94,-38.76,;-2.61,-37.99,;-1.27,-38.76,;.06,-37.98,;1.4,-38.74,;.05,-36.44,;2.73,-42.6,;4.06,-43.38,)|

BDBM50196949

NCC1CCC(CNc2nc(NCc3cc(Cl)cc(Cl)c3)ncc2[N+]([O-])=O)CC1 |(21.49,-14.5,;21.49,-12.96,;20.16,-12.18,;18.83,-12.95,;17.5,-12.18,;17.5,-10.65,;16.17,-9.88,;16.17,-8.34,;14.83,-7.57,;13.49,-8.34,;12.16,-7.57,;10.83,-8.34,;9.49,-7.57,;8.16,-8.34,;8.16,-9.87,;6.83,-10.64,;6.84,-12.18,;5.49,-9.87,;5.49,-8.33,;4.16,-7.56,;6.83,-7.56,;12.16,-6.03,;13.49,-5.26,;14.83,-6.02,;16.16,-5.24,;17.5,-6.01,;16.15,-3.7,;18.83,-9.87,;20.16,-10.64,)|

BDBM50196936

NCC1CCC(CNc2nc(NCc3cc(Cl)ccc3Cl)ncc2[N+]([O-])=O)CC1 |(6.39,-4.5,;6.4,-2.96,;5.07,-2.19,;3.73,-2.95,;2.4,-2.19,;2.41,-.65,;1.07,.12,;1.07,1.66,;-.27,2.42,;-1.6,1.65,;-2.94,2.42,;-4.27,1.65,;-5.6,2.42,;-6.94,1.66,;-8.27,2.43,;-9.6,1.66,;-10.94,2.43,;-9.61,.12,;-8.26,-.65,;-6.94,.12,;-5.6,-.64,;-2.93,3.97,;-1.61,4.74,;-.27,3.97,;1.06,4.75,;2.4,3.99,;1.06,6.29,;3.73,.13,;5.07,-.65,)|

BDBM50196956

NCC1CCC(CNc2nc(NCc3cc(F)ccc3F)ncc2[N+]([O-])=O)CC1 |(39.3,-37.78,;39.31,-36.24,;37.97,-35.47,;36.64,-36.24,;35.31,-35.47,;35.31,-33.93,;33.98,-33.17,;33.98,-31.63,;32.64,-30.86,;31.31,-31.63,;29.97,-30.86,;28.64,-31.63,;27.3,-30.86,;25.97,-31.63,;24.64,-30.85,;23.3,-31.62,;21.97,-30.85,;23.3,-33.16,;24.64,-33.93,;25.97,-33.16,;27.31,-33.92,;29.97,-29.31,;31.3,-28.54,;32.64,-29.31,;33.97,-28.53,;35.31,-29.29,;33.97,-26.99,;36.64,-33.15,;37.98,-33.93,)|

BDBM50196945

NCC1CCC(CNc2nc(NCc3ccc(Cl)cc3)ncc2[N+]([O-])=O)CC1 |(19.46,-24.39,;19.46,-22.85,;18.13,-22.08,;16.8,-22.84,;15.47,-22.07,;15.47,-20.54,;14.14,-19.77,;14.14,-18.23,;12.8,-17.46,;11.46,-18.24,;10.13,-17.47,;8.8,-18.23,;7.46,-17.46,;6.13,-18.23,;4.8,-17.46,;3.46,-18.22,;3.46,-19.77,;2.13,-20.54,;4.8,-20.54,;6.13,-19.77,;10.13,-15.92,;11.46,-15.15,;12.8,-15.91,;14.13,-15.14,;15.47,-15.9,;14.12,-13.6,;16.8,-19.76,;18.13,-20.53,)|

BDBM50196990

NCC1CCC(CNc2nc(NCc3ccc(Cl)cc3Cl)ncc2[N+]([O-])=O)CC1 |(38.9,-46.88,;38.9,-45.34,;37.57,-44.56,;36.23,-45.33,;34.9,-44.56,;34.91,-43.03,;33.58,-42.26,;33.57,-40.72,;32.24,-39.95,;30.9,-40.72,;29.57,-39.95,;28.23,-40.72,;26.9,-39.95,;25.56,-40.72,;24.23,-39.94,;22.9,-40.71,;22.9,-42.25,;21.56,-43.02,;24.24,-43.02,;25.57,-42.25,;26.9,-43.02,;29.57,-38.41,;30.9,-37.64,;32.23,-38.4,;33.57,-37.62,;34.9,-38.39,;33.56,-36.08,;36.23,-42.24,;37.57,-43.02,)|

BDBM50196967

NCC1CCC(CNc2nc(NCc3ccc(F)cc3)ncc2[N+]([O-])=O)CC1 |(21.62,-35.47,;21.63,-33.93,;20.29,-33.15,;18.96,-33.92,;17.63,-33.15,;17.64,-31.62,;16.3,-30.85,;16.3,-29.31,;14.96,-28.54,;13.63,-29.31,;12.29,-28.54,;10.96,-29.31,;9.62,-28.54,;8.29,-29.31,;6.96,-28.53,;5.63,-29.3,;5.62,-30.84,;4.29,-31.61,;6.97,-31.61,;8.29,-30.84,;12.29,-27,;13.62,-26.23,;14.96,-26.99,;16.29,-26.21,;17.63,-26.98,;16.29,-24.67,;18.96,-30.83,;20.3,-31.61,)|

BDBM50196974

NCC1CCC(CNc2nc(NCc3ccc(F)cc3F)ncc2[N+]([O-])=O)CC1 |(22.46,-36.56,;22.47,-35.02,;21.13,-34.25,;19.8,-35.01,;18.47,-34.25,;18.48,-32.71,;17.14,-31.94,;17.14,-30.4,;15.8,-29.64,;14.47,-30.41,;13.13,-29.64,;11.8,-30.41,;10.46,-29.64,;9.13,-30.4,;7.8,-29.63,;6.47,-30.4,;6.46,-31.94,;5.13,-32.71,;7.81,-32.71,;9.13,-31.94,;10.47,-32.7,;13.13,-28.09,;14.46,-27.32,;15.8,-28.09,;17.13,-27.31,;18.47,-28.07,;17.13,-25.77,;19.8,-31.93,;21.14,-32.71,)|

BDBM50196934

NCC1CCC(CNc2nc(NCc3cccc(Cl)c3)ncc2[N+]([O-])=O)CC1 |(5.19,-26.14,;5.19,-24.6,;3.86,-23.83,;2.52,-24.59,;1.2,-23.82,;1.2,-22.29,;-.13,-21.52,;-.14,-19.98,;-1.47,-19.21,;-2.81,-19.99,;-4.14,-19.22,;-5.48,-19.98,;-6.81,-19.21,;-8.14,-19.98,;-9.48,-19.21,;-10.81,-19.97,;-10.81,-21.52,;-9.47,-22.29,;-9.46,-23.83,;-8.14,-21.52,;-4.14,-17.67,;-2.81,-16.9,;-1.48,-17.66,;-.14,-16.89,;1.2,-17.65,;-.15,-15.35,;2.53,-21.51,;3.86,-22.28,)|

BDBM50196978

NCC1CCC(CNc2nc(NCc3cccc(Cl)c3Cl)ncc2[N+]([O-])=O)CC1 |(21.13,-47,;21.14,-45.46,;19.8,-44.69,;18.47,-45.45,;17.14,-44.68,;17.15,-43.15,;15.81,-42.38,;15.81,-40.84,;14.47,-40.07,;13.14,-40.85,;11.8,-40.08,;10.47,-40.84,;9.13,-40.07,;7.8,-40.84,;6.47,-40.07,;5.14,-40.83,;5.13,-42.38,;6.48,-43.15,;6.48,-44.69,;7.8,-42.38,;9.14,-43.14,;11.8,-38.53,;13.13,-37.76,;14.47,-38.52,;15.8,-37.75,;17.14,-38.51,;15.8,-36.21,;18.47,-42.37,;19.81,-43.14,)|

BDBM50196944

NCC1CCC(CNc2nc(NCc3cccc(F)c3)ncc2[N+]([O-])=O)CC1 |(5.48,-36.28,;5.49,-34.74,;4.16,-33.97,;2.82,-34.73,;1.49,-33.97,;1.5,-32.43,;.16,-31.66,;.16,-30.12,;-1.18,-29.36,;-2.51,-30.13,;-3.85,-29.36,;-5.18,-30.13,;-6.51,-29.36,;-7.85,-30.12,;-9.18,-29.35,;-10.51,-30.12,;-10.52,-31.66,;-9.17,-32.43,;-9.17,-33.97,;-7.85,-31.66,;-3.84,-27.81,;-2.52,-27.04,;-1.18,-27.81,;.15,-27.03,;1.49,-27.79,;.15,-25.49,;2.82,-31.65,;4.16,-32.43,)|

BDBM50196975

NCC1CCC(CNc2nc(NCc3cccc(F)c3F)ncc2[N+]([O-])=O)CC1 |(5.69,-35.63,;5.7,-34.09,;4.37,-33.32,;3.03,-34.08,;1.7,-33.31,;1.71,-31.78,;.37,-31.01,;.37,-29.47,;-.97,-28.7,;-2.3,-29.48,;-3.64,-28.7,;-4.97,-29.47,;-6.3,-28.7,;-7.64,-29.47,;-8.97,-28.7,;-10.3,-29.46,;-10.31,-31.01,;-8.96,-31.78,;-8.96,-33.32,;-7.64,-31,;-6.3,-31.77,;-3.63,-27.16,;-2.31,-26.39,;-.97,-27.15,;.36,-26.38,;1.7,-27.14,;.36,-24.84,;3.03,-31,;4.37,-31.77,)|

BDBM50196960

NCC1CCC(CNc2nc(NCc3ccccc3)ncc2[N+]([O-])=O)CC1 |(20.15,-16.29,;20.16,-14.75,;18.82,-13.97,;17.49,-14.74,;16.16,-13.97,;16.17,-12.44,;14.83,-11.67,;14.83,-10.13,;13.49,-9.36,;12.16,-10.13,;10.82,-9.36,;9.49,-10.13,;8.15,-9.36,;6.82,-10.13,;5.49,-9.35,;4.16,-10.12,;4.15,-11.66,;5.5,-12.43,;6.82,-11.66,;10.82,-7.82,;12.15,-7.05,;13.49,-7.81,;14.82,-7.03,;16.16,-7.8,;14.82,-5.49,;17.49,-11.65,;18.83,-12.43,)|

BDBM50196954

NCC1CCC(CNc2nc(NCc3ccccc3-c3ccccc3)ncc2[N+]([O-])=O)CC1 |(22.64,-27.42,;22.65,-25.88,;21.31,-25.1,;19.98,-25.87,;18.65,-25.1,;18.65,-23.57,;17.32,-22.8,;17.32,-21.26,;15.98,-20.49,;14.65,-21.26,;13.31,-20.49,;11.98,-21.26,;10.64,-20.49,;9.31,-21.26,;9.31,-22.79,;7.98,-23.56,;6.64,-22.79,;6.64,-21.25,;7.98,-20.48,;7.98,-18.94,;9.32,-18.18,;9.32,-16.64,;7.99,-15.87,;6.65,-16.64,;6.65,-18.18,;13.31,-18.95,;14.64,-18.18,;15.98,-18.94,;17.31,-18.16,;18.65,-18.93,;17.31,-16.62,;19.98,-22.78,;21.32,-23.56,)|

BDBM50196957

NCC1CCC(CNc2nc(NCc3ccccc3Br)ncc2[N+]([O-])=O)CC1 |(5.93,-24.27,;5.93,-22.73,;4.6,-21.95,;3.26,-22.72,;1.93,-21.95,;1.94,-20.42,;.61,-19.65,;.6,-18.11,;-.73,-17.34,;-2.07,-18.11,;-3.4,-17.34,;-4.74,-18.11,;-6.07,-17.34,;-7.41,-18.11,;-8.74,-17.33,;-10.07,-18.1,;-10.07,-19.64,;-8.73,-20.41,;-7.4,-19.64,;-6.07,-20.41,;-3.4,-15.8,;-2.07,-15.03,;-.74,-15.79,;.6,-15.01,;1.93,-15.78,;.59,-13.47,;3.26,-19.63,;4.6,-20.41,)|

BDBM50196951

NCC1CCC(CNc2nc(NCc3ccccc3C(F)(F)F)ncc2[N+]([O-])=O)CC1 |(20.15,-4.22,;20.15,-2.68,;18.82,-1.91,;17.48,-2.67,;16.15,-1.91,;16.16,-.37,;14.82,.4,;14.82,1.94,;13.49,2.7,;12.15,1.93,;10.81,2.7,;9.48,1.93,;8.15,2.7,;6.81,1.94,;5.48,2.71,;4.15,1.94,;4.15,.4,;5.49,-.37,;6.82,.4,;8.15,-.36,;9.48,-1.13,;8.92,.97,;7.39,-1.7,;10.82,4.25,;12.15,5.02,;13.48,4.25,;14.82,5.03,;16.15,4.27,;14.81,6.57,;17.48,.41,;18.82,-.37,)|

BDBM50196991

NCC1CCC(CNc2nc(NCc3ccccc3C(F)F)ncc2[N+]([O-])=O)CC1 |(5.34,-13.55,;5.35,-12.01,;4.02,-11.23,;2.68,-12,;1.35,-11.23,;1.36,-9.7,;.02,-8.93,;.02,-7.39,;-1.32,-6.62,;-2.65,-7.39,;-3.99,-6.62,;-5.32,-7.39,;-6.65,-6.62,;-7.99,-7.39,;-9.32,-6.61,;-10.65,-7.38,;-10.66,-8.92,;-9.31,-9.69,;-7.99,-8.92,;-6.65,-9.69,;-6.65,-11.23,;-5.32,-8.92,;-3.98,-5.08,;-2.66,-4.31,;-1.32,-5.07,;.01,-4.29,;1.35,-5.06,;.01,-2.75,;2.68,-8.92,;4.02,-9.69,)|

BDBM50196930

NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)CC1 |(35.48,-16.58,;35.49,-15.04,;34.15,-14.27,;32.82,-15.03,;31.49,-14.27,;31.5,-12.73,;30.16,-11.96,;30.16,-10.42,;28.82,-9.66,;27.49,-10.43,;26.15,-9.66,;24.82,-10.43,;23.48,-9.65,;22.15,-10.42,;20.82,-9.65,;19.49,-10.42,;19.48,-11.96,;20.83,-12.73,;22.15,-11.96,;23.49,-12.72,;26.15,-8.11,;27.48,-7.34,;28.82,-8.11,;30.15,-7.33,;31.49,-8.09,;30.15,-5.79,;32.82,-11.95,;34.16,-12.73,)|

BDBM50196985

NCC1CCC(CNc2nc(NCc3ccccc3F)ncc2[N+]([O-])=O)CC1 |(36.12,-26.9,;36.12,-25.36,;34.79,-24.59,;33.46,-25.35,;32.13,-24.59,;32.13,-23.05,;30.8,-22.28,;30.8,-20.74,;29.46,-19.98,;28.12,-20.75,;26.79,-19.98,;25.46,-20.75,;24.12,-19.98,;22.79,-20.74,;21.46,-19.97,;20.12,-20.74,;20.12,-22.28,;21.46,-23.05,;22.79,-22.28,;24.13,-23.04,;26.79,-18.43,;28.12,-17.66,;29.46,-18.43,;30.79,-17.65,;32.13,-18.41,;30.78,-16.11,;33.46,-22.27,;34.79,-23.05,)|

BDBM50196972

NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+]([O-])=O)CC1 |(34.71,-3.87,;34.71,-2.33,;33.38,-1.56,;32.04,-2.32,;30.71,-1.56,;30.72,-.02,;29.38,.75,;29.38,2.29,;28.05,3.05,;26.71,2.28,;25.37,3.05,;24.04,2.28,;22.71,3.05,;21.37,2.29,;20.04,3.06,;18.71,2.29,;18.71,.75,;20.05,-.02,;21.38,.75,;22.71,-.01,;22.72,-1.55,;22.7,-3.09,;24.26,-1.56,;21.18,-1.56,;25.38,4.6,;26.7,5.37,;28.04,4.6,;29.38,5.38,;30.71,4.62,;29.37,6.92,;32.04,.76,;33.38,-.02,)|

BDBM50196961

NCC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+]([O-])=O)CC1 |(21.67,-14.36,;21.67,-12.82,;20.34,-12.05,;19,-12.82,;17.68,-12.05,;17.68,-10.51,;16.35,-9.75,;16.35,-8.21,;15.01,-7.44,;13.67,-8.21,;12.34,-7.44,;11,-8.21,;9.67,-7.44,;8.34,-8.21,;7.01,-7.43,;5.67,-8.2,;5.67,-9.74,;7.01,-10.51,;8.34,-9.74,;9.68,-10.51,;9.68,-12.05,;9.67,-13.58,;11.22,-12.05,;8.14,-12.05,;12.34,-5.9,;13.67,-5.12,;15,-5.89,;16.34,-5.11,;17.68,-5.88,;16.33,-3.57,;19.01,-9.73,;20.34,-10.51,)|

BDBM50196959

NCC1CCC(CNc2nc(NCc3ccccc3[N+]([O-])=O)ncc2[N+]([O-])=O)CC1 |(36.8,-26.77,;36.8,-25.23,;35.47,-24.46,;34.13,-25.22,;32.8,-24.45,;32.81,-22.92,;31.48,-22.15,;31.47,-20.61,;30.14,-19.84,;28.8,-20.62,;27.47,-19.85,;26.13,-20.61,;24.8,-19.84,;23.46,-20.61,;22.13,-19.84,;20.8,-20.6,;20.8,-22.15,;22.14,-22.92,;23.47,-22.15,;24.8,-22.91,;24.81,-24.46,;26.14,-22.14,;27.47,-18.3,;28.8,-17.53,;30.13,-18.29,;31.47,-17.52,;32.8,-18.28,;31.46,-15.98,;34.13,-22.14,;35.47,-22.91,)|

BDBM50196946

NCC1CCC(CNc2nc(N[C@@H]3CCc4ccccc34)ncc2[N+]([O-])=O)CC1 |wU:12.11,(35.44,-38,;35.44,-36.46,;34.11,-35.69,;32.77,-36.46,;31.45,-35.69,;31.44,-34.15,;30.11,-33.39,;30.11,-31.85,;28.77,-31.08,;27.43,-31.85,;26.1,-31.08,;24.76,-31.85,;23.43,-31.08,;23.27,-29.55,;21.76,-29.23,;21,-30.56,;19.5,-30.88,;19.02,-32.34,;20.05,-33.48,;21.55,-33.16,;22.02,-31.71,;26.1,-29.53,;27.43,-28.76,;28.77,-29.53,;30.1,-28.75,;31.44,-29.51,;30.09,-27.21,;32.78,-33.37,;34.11,-34.15,)|

BDBM50196979

NCC1CCC(CNc2nc(N[C@H]3CCc4ccccc34)ncc2[N+]([O-])=O)CC1 |wD:12.11,(21.1,-38.34,;21.11,-36.8,;19.77,-36.03,;18.44,-36.8,;17.11,-36.03,;17.11,-34.49,;15.77,-33.73,;15.77,-32.19,;14.43,-31.42,;13.1,-32.19,;11.76,-31.42,;10.43,-32.19,;9.1,-31.42,;8.93,-29.89,;7.43,-29.57,;6.66,-30.9,;5.16,-31.22,;4.68,-32.68,;5.72,-33.82,;7.21,-33.5,;7.69,-32.05,;11.77,-29.87,;13.09,-29.1,;14.43,-29.87,;15.76,-29.09,;17.1,-29.85,;15.76,-27.55,;18.44,-33.71,;19.78,-34.49,)|

BDBM50196988

NCC1CCC(CNc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2C(F)(F)F)CC1 |(19.27,-5.74,;19.27,-4.2,;17.94,-3.43,;16.6,-4.19,;15.27,-3.42,;15.28,-1.88,;13.94,-1.11,;13.94,.43,;12.61,1.19,;11.27,.42,;9.94,1.19,;8.6,.42,;7.27,1.2,;7.28,2.74,;5.95,3.51,;5.95,5.05,;4.61,2.74,;4.61,1.19,;3.28,.42,;5.95,.43,;9.94,2.74,;11.27,3.51,;12.6,2.74,;13.93,3.52,;15.26,4.3,;14.71,2.19,;13.15,4.85,;16.6,-1.11,;17.94,-1.88,)|

BDBM50196947

NCC1CCC(CNc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2[N+]([O-])=O)CC1 |(6.1,-4.74,;6.1,-3.2,;4.77,-2.43,;3.43,-3.2,;2.11,-2.43,;2.11,-.89,;.78,-.12,;.77,1.42,;-.56,2.19,;-1.9,1.42,;-3.23,2.19,;-4.57,1.42,;-5.9,2.19,;-5.89,3.73,;-7.22,4.5,;-7.22,6.04,;-8.56,3.73,;-8.55,2.18,;-9.89,1.41,;-7.22,1.42,;-3.23,3.73,;-1.9,4.5,;-.57,3.74,;.77,4.52,;2.11,3.75,;.76,6.06,;3.44,-.11,;4.77,-.89,)|

BDBM50196964

NCC1CCC(CNc2nc(Nc3cccc(Cl)c3)ncc2C(F)(F)F)CC1 |(3.46,-14.72,;3.47,-13.18,;2.13,-12.41,;.8,-13.18,;-.53,-12.41,;-.53,-10.86,;-1.86,-10.1,;-1.86,-8.56,;-3.2,-7.79,;-4.53,-8.56,;-5.87,-7.79,;-7.2,-8.56,;-8.54,-7.79,;-9.86,-8.56,;-11.19,-7.79,;-11.19,-6.25,;-9.86,-5.48,;-9.86,-3.94,;-8.53,-6.25,;-5.87,-6.25,;-4.54,-5.47,;-3.2,-6.24,;-1.87,-5.46,;-.54,-4.68,;-1.09,-6.79,;-2.65,-4.14,;.8,-10.09,;2.14,-10.87,)|

BDBM50196965

NCC1CCC(CNc2nc(Nc3cccc(Cl)c3)ncc2[N+]([O-])=O)CC1 |(32.49,-5.1,;32.49,-3.56,;31.16,-2.79,;29.82,-3.55,;28.5,-2.79,;28.5,-1.24,;27.17,-.48,;27.16,1.06,;25.83,1.83,;24.49,1.06,;23.16,1.83,;21.82,1.06,;20.49,1.83,;19.17,1.06,;17.84,1.83,;17.83,3.37,;19.17,4.14,;19.17,5.68,;20.5,3.37,;23.16,3.38,;24.49,4.15,;25.82,3.38,;27.15,4.16,;28.49,3.39,;27.14,5.7,;29.83,-.47,;31.16,-1.25,)|

BDBM50196941

NCC1CCCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)C1 |w:6.6,2.1|

BDBM50387338

NCC1CCCN(C1)c1cccc(n1)C(=O)c1cccnc1N

BDBM50387335

NCC1CCN(C1)c1cccc(n1)C(=O)c1cccnc1N

BDBM50387337

NCC1CCN(CC1)c1cccc(n1)C(=O)c1cccnc1N

BDBM50387339

NCC1CN(C1)c1cccc(n1)C(=O)c1cccnc1N

BDBM50196966

NCCCCCCCNc1nc(NCc2ccccc2Cl)ncc1[N+]([O-])=O

BDBM50196981

NCCCCCNc1nc(NCc2ccccc2Cl)ncc1[N+]([O-])=O

BDBM50196969

NCCCNc1nc(NCc2ccccc2Cl)ncc1[N+]([O-])=O

BDBM50391904

NCCCNc1nc(cc2cnccc12)-c1ccncc1

BDBM50028031

NCCCNc1nc(nc2ccccc12)-c1ccc2[nH]ncc2c1

BDBM50391894

NCCNc1cc(cc2cnccc12)-c1ccncc1

BDBM50391892

NCCNc1nc(cc2ccccc12)-c1ccncc1

BDBM50391891

NCCNc1nc(cc2ccncc12)-c1ccncc1

BDBM50324316

NCCNc1nc(cc2cnccc12)-c1ccncc1

BDBM50391893

NCCNc1nc(cc2ncccc12)-c1ccncc1

BDBM50028030

NCCNc1nc(nc2ccccc12)-c1ccc2[nH]ncc2c1

BDBM50391895

NCCNc1nc(nc2cnccc12)-c1ccncc1

BDBM50391896

NCCOc1nc(cc2cnccc12)-c1ccncc1

BDBM50196958

NC[C@H]1CC[C@@H](CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)CC1 |wU:5.5,2.1,(4.42,-27.37,;4.42,-25.83,;3.09,-25.06,;1.75,-25.82,;.43,-25.05,;.43,-23.52,;-.9,-22.75,;-.91,-21.21,;-2.24,-20.44,;-3.58,-21.22,;-4.91,-20.44,;-6.25,-21.21,;-7.58,-20.44,;-8.91,-21.21,;-10.25,-20.44,;-11.58,-21.2,;-11.6,-22.75,;-10.24,-23.52,;-8.91,-22.74,;-7.58,-23.51,;-4.91,-18.9,;-3.58,-18.13,;-2.25,-18.89,;-.91,-18.12,;.43,-18.88,;-.92,-16.58,;1.76,-22.74,;3.09,-23.51,)|

BDBM50196982

NC[C@H]1CC[C@H](CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)CC1 |wU:5.5,wD:2.1,(19.68,-26.91,;19.68,-25.37,;18.35,-24.6,;18.35,-23.05,;17.02,-22.28,;15.69,-23.06,;14.36,-22.29,;14.35,-20.75,;13.02,-19.98,;11.68,-20.76,;10.35,-19.99,;9.01,-20.75,;7.68,-19.98,;6.35,-20.75,;5.01,-19.98,;3.68,-20.74,;3.68,-22.29,;5.02,-23.06,;6.35,-22.29,;7.68,-23.05,;10.35,-18.44,;11.68,-17.67,;13.01,-18.43,;14.35,-17.66,;15.69,-18.42,;14.34,-16.12,;15.69,-24.59,;17.01,-25.36,)|

BDBM50469262

NC[C@H]1CC[C@H](CNc2nc(Nc3cccc(Br)c3)ncc2C#N)CC1 |r,wU:2.1,wD:5.5,(60.89,-14.09,;62.22,-14.85,;62.22,-16.39,;63.56,-17.16,;63.57,-18.7,;62.24,-19.47,;62.24,-21.01,;63.58,-21.78,;63.59,-23.31,;62.26,-24.09,;62.26,-25.63,;60.94,-26.4,;59.59,-25.64,;59.59,-24.1,;58.26,-23.34,;56.93,-24.11,;56.93,-25.65,;55.6,-26.42,;58.27,-26.42,;63.6,-26.39,;64.93,-25.62,;64.92,-24.08,;66.26,-23.3,;67.59,-22.53,;60.9,-18.71,;60.9,-17.17,)|

BDBM50196962

NCc1ccc(CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)cc1

BDBM50235291

NCc1ccc2cccc(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c2c1 |t:10|

BDBM50196983

NCc1cccc(CNc2nc(NCc3ccccc3Cl)ncc2[N+]([O-])=O)c1

BDBM251505

N[C@@H]1CCN(C[C@@H]1F)c1cccnc1NC(=O)c1nc(cnc1N)-c1ncccc1OC(F)(F)F |r|

BDBM50517668

N[C@H]1CC[C@@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wU:1.0,wD:4.7,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(7.35,-10.42,;8.53,-9.43,;8.26,-7.92,;9.44,-6.93,;10.89,-7.46,;11.16,-8.97,;9.98,-9.96,;12.06,-6.47,;13.51,-6.99,;15.26,-7.12,;15.71,-8.46,;16.86,-9.33,;15.23,-9.34,;14.78,-7.89,;16.01,-6.89,;17.63,-6.92,;18.96,-6.16,;20.3,-6.92,;20.3,-8.46,;18.98,-9.23,;18.97,-10.78,;17.64,-11.55,;17.64,-13.09,;16.3,-13.85,;14.97,-13.08,;13.64,-13.85,;13.64,-15.39,;14.98,-16.16,;16.31,-15.39,;17.64,-16.15,;17.65,-17.69,;17.66,-19.1,;16.41,-18.72,;18.9,-18.71,;20.31,-11.55,;21.65,-10.78,;21.64,-9.23,;22.97,-8.45,;24.3,-7.67,;18.05,-8.37,;16.41,-6.18,)|

BDBM50469248

N[C@H]1CC[C@H](CCNc2nc(Nc3cccc(Br)c3)ncc2C#N)CC1 |r,wU:1.0,wD:4.4,(1.81,-41.12,;3.14,-41.89,;4.48,-41.11,;5.82,-41.87,;5.82,-43.42,;7.16,-44.18,;8.49,-43.41,;9.82,-44.17,;9.83,-45.71,;8.5,-46.48,;8.51,-48.02,;7.17,-48.79,;5.84,-48.04,;5.84,-46.5,;4.5,-45.73,;3.17,-46.5,;3.17,-48.04,;1.84,-48.82,;4.51,-48.81,;9.84,-48.79,;11.17,-48.01,;11.17,-46.47,;12.49,-45.7,;13.83,-44.92,;4.49,-44.19,;3.15,-43.42,)|

BDBM50469245

N[C@H]1CC[C@H](CNc2cc(Nc3cccc(Br)c3)ncc2C#N)CC1 |r,wU:1.0,wD:4.4,(25.71,-14.1,;25.71,-15.64,;27.06,-16.4,;27.06,-17.94,;25.72,-18.72,;25.73,-20.26,;27.07,-21.02,;27.08,-22.56,;25.75,-23.33,;25.75,-24.87,;24.43,-25.64,;23.09,-24.88,;23.08,-23.34,;21.75,-22.58,;20.42,-23.35,;20.42,-24.89,;19.1,-25.67,;21.76,-25.66,;27.09,-25.64,;28.42,-24.86,;28.41,-23.32,;29.75,-22.55,;31.07,-21.77,;24.39,-17.95,;24.39,-16.41,)|

BDBM50469259

N[C@H]1CC[C@H](CNc2nc(Nc3cccc(Br)c3)c(nc2C#N)C(N)=O)CC1 |r,wU:1.0,wD:4.4,(7.66,-14.91,;7.66,-16.45,;9,-17.21,;9,-18.75,;7.67,-19.53,;7.68,-21.07,;9.01,-21.83,;9.02,-23.37,;7.69,-24.14,;7.7,-25.68,;6.37,-26.45,;5.03,-25.7,;5.03,-24.16,;3.69,-23.39,;2.36,-24.16,;2.37,-25.7,;1.04,-26.48,;3.7,-26.47,;9.03,-26.45,;10.37,-25.67,;10.36,-24.13,;11.69,-23.36,;13.02,-22.59,;9.04,-27.99,;10.38,-28.75,;7.71,-28.75,;6.33,-18.76,;6.33,-17.22,)|

BDBM50469258

N[C@H]1CC[C@H](CNc2nc(Nc3cccc(Br)c3)ncc2C#N)CC1 |r,wU:1.0,wD:4.4,(42.78,-14.37,;42.78,-15.91,;44.12,-16.68,;44.12,-18.22,;42.79,-18.99,;42.8,-20.54,;44.13,-21.29,;44.14,-22.83,;42.82,-23.61,;42.82,-25.15,;41.49,-25.92,;40.15,-25.16,;40.15,-23.62,;38.81,-22.86,;37.48,-23.63,;37.49,-25.17,;36.16,-25.95,;38.82,-25.94,;44.15,-25.92,;45.49,-25.14,;45.48,-23.6,;46.81,-22.83,;48.14,-22.05,;41.45,-18.23,;41.45,-16.69,)|

BDBM251471

N[C@H]1[C@H]2CC[C@@H]1CN(C2)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)N1CCOCC1 |r|

BDBM251480

N[C@H]1[C@H]2CO[C@@H]1CN(C2)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(ccc1C(F)(F)F)N1CCOCC1 |r|

BDBM25084

Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1

BDBM6866

Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F

BDBM251576

Nc1ncc(nc1C(=O)Nc1cnccc1N1CCNCC1)-c1ccccc1F

BDBM251556

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CC1)C#N)-c1ncccc1C(F)(F)F

BDBM251555

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CC1)C#N)-c1ncccc1OC(F)(F)F

BDBM251564

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CCO)C(F)C1)-c1ncccc1C(F)(F)F

BDBM251479

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CCO)CC1)-c1ncccc1C(F)(F)F

BDBM251483

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CCO)CC1)-c1ncccc1F

BDBM251543

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1)-c1cc2ccccc2c(n1)N1CCOCC1

BDBM251544

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1)-c1nc(ccc1C(F)(F)F)N1CCOCC1

BDBM251549

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1)-c1ncccc1C#N

BDBM251456

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1)-c1ncccc1C(F)(F)F

BDBM251457

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1)-c1ncccc1OC(F)(F)F

BDBM251541

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(COC(F)F)CC1)-c1ncccc1C(F)(F)F

BDBM251542

Nc1ncc(nc1C(=O)Nc1ncccc1N1CCC(N)(COC(F)F)CC1)-c1ncccc1OC(F)(F)F

BDBM50387331

Nc1ncccc1C(=O)c1cccc(n1)N1CCCNCC1

BDBM50387333

Nc1ncccc1C(=O)c1cccc(n1)N1CCNCC1

BDBM50387347

Nc1ncccc1C(=O)c1cccc(n1)N1CCN[C@@H](C1)c1ccccc1 |r|

BDBM50387348

Nc1ncccc1C(=O)c1cccc(n1)N1CCN[C@H](C1)c1ccccc1 |r|

BDBM50157880

Nc1ncnc2n(cc(-c3cccc(O)c3)c12)[C@@H]1C[C@H](CN2CCC2)C1 |r,wD:17.19,19.22,(-1.03,2.79,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;3.38,5.56,;1.86,5.34,;1.1,6.31,;1.29,3.91,;.3,.77,;2.24,-2.7,;3.54,-3.45,;2.74,-4.76,;3.1,-6.25,;4.58,-6.69,;5.27,-8.02,;6.62,-7.28,;5.88,-5.93,;1.42,-3.96,)|

BDBM50158429

Nc1ncnc2n(cc(-c3cccc(OCC45CCC(CC4)O5)c3)c12)[C@@H]1C[C@H](CN2CCC2)C1 |r,wD:25.29,27.32,(-1.03,2.79,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.92,;4.34,4.35,;3.39,5.56,;1.86,5.34,;.91,6.56,;1.49,7.99,;.54,9.2,;-.78,8.6,;-1.87,9.66,;-1.5,11.15,;-.02,11.55,;1.07,10.5,;-.08,10.34,;1.29,3.91,;.3,.77,;2.24,-2.7,;3.54,-3.45,;2.74,-4.76,;3.1,-6.26,;4.58,-6.69,;5.27,-8.03,;6.62,-7.29,;5.88,-5.94,;1.42,-3.96,)|

BDBM50049447

O=C(CC1CCNCC1)Nc1ccc2OCC3=NNC(=O)CN3c2c1 |t:17|

BDBM50462710

O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1

BDBM50462709

O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1

BDBM50355496

O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1

BDBM50377816

O=C(Nc1c(cnc2sc(cc12)-c1ccccc1)C#N)c1ccc2[nH]ccc2c1

BDBM50049450

O=C(Nc1ccc2OCC3=NNC(=O)CN3c2c1)C1CCNC1 |t:9|

BDBM50049449

O=C(Nc1ccc2OCC3=NNC(=O)CN3c2c1)C1CCNCC1 |t:9|

BDBM50049451

O=C(Nc1ccc2OCC3=NNC(=O)CN3c2c1)C1CNC1 |t:9|

BDBM50262607

O=C(\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3)c(cnc2s1)C#N)N1CCCC1

BDBM50391906

O=C1CN(CCN1)c1nc(cc2cnccc12)-c1ccncc1

BDBM50053784

O=C1CN2C(COc3ccc(NC4CCC4)cc23)=NN1 |c:20|

BDBM50053773

O=C1CN2C(COc3ccc(NC4CCCNC4)cc23)=NN1 |c:22|

BDBM50053760

O=C1CN2C(COc3ccc(NC4CCCNCC4)cc23)=NN1 |c:23|

BDBM50053777

O=C1CN2C(COc3ccc(NC4CCNC4)cc23)=NN1 |c:21|

BDBM50053764

O=C1CN2C(COc3ccc(NC4CCNCC4)cc23)=NN1 |c:22|

BDBM50053787

O=C1CN2C(COc3ccc(NC4CNC4)cc23)=NN1 |c:20|

BDBM50053778

O=C1CN2C(COc3ccc(NC4COC4)cc23)=NN1 |c:20|

BDBM50053788

O=C1CN2C(COc3ccc(NCC4CCNC4)cc23)=NN1 |c:22|

BDBM50053790

O=C1CN2C(COc3ccc(NCC4CCNCC4)cc23)=NN1 |c:23|

BDBM50053759

O=C1CN2C(COc3ccc(NCC4CNC4)cc23)=NN1 |c:21|

BDBM50049435

O=C1CN2C(COc3ccccc23)=NN1 |c:14|

BDBM50393218

O=C1NC(=O)C(=C1c1c[nH]c2ccccc12)c1nc(nc2ccccc12)N1CCNCC1 |c:5|

BDBM33972

O=C1NC(=O)C(=C1c1c[nH]c2ccccc12)c1nc(nc2ccccc12)N1CCOCC1 |c:5|

BDBM50133058

O=C1NC(=O)C2=C1c1cn(CCOCCOCCOCCOCCn3cc2c2cccnc32)c2ncccc12 |c:5|

BDBM50133057

O=C1NC(=O)C2=C1c1cn(CCOCCOCCOCCn3cc2c2ccccc32)c2ccccc12 |c:5|

BDBM50133059

O=C1NC(=O)C2=C1c1cn(CCOCCOCCOCCn3cc2c2cccnc32)c2ccccc12 |c:5|

BDBM50133064

O=C1NC(=O)C2=C1c1cn(CCOCCOCCOCCn3cc2c2cccnc32)c2ncccc12 |c:5|

BDBM2672

O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21

BDBM2581

O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21

BDBM50049432

O=C1NN=C2COc3ccc(NC4CNC4)cc3N2C1C1CC1 |t:3|

BDBM50049431

O=C1NN=C2COc3ccc(NC4CNC4)cc3N2C1c1ccccc1 |t:3|

BDBM50240297

O=c1[nH]c2ncccc2n1-c1nc(ccc1C#N)N1CCNCC1c1ccccc1 |(4.05,-5.21,;4.37,-6.72,;3.34,-7.86,;4.11,-9.19,;3.63,-10.65,;4.66,-11.8,;6.17,-11.47,;6.64,-10.01,;5.61,-8.88,;5.78,-7.34,;7.11,-6.57,;8.45,-7.34,;9.79,-6.57,;9.78,-5.02,;8.45,-4.26,;7.12,-5.03,;5.78,-4.25,;4.44,-3.48,;11.12,-7.34,;12.45,-6.56,;13.78,-7.34,;13.78,-8.88,;12.45,-9.65,;11.12,-8.88,;9.79,-9.65,;8.46,-8.87,;7.12,-9.64,;7.12,-11.18,;8.46,-11.95,;9.79,-11.18,)|

BDBM31093

OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|

BDBM50240306

OC(C1CC1)C1CCCN(C1)c1ccc(F)c(n1)-n1c2cccnc2[nH]c1=O |(32.7,-41.52,;31.37,-40.75,;30.03,-41.51,;28.49,-41.52,;29.26,-42.85,;31.37,-39.21,;32.71,-38.44,;32.71,-36.9,;31.37,-36.12,;30.05,-36.89,;30.04,-38.44,;28.71,-36.12,;28.71,-34.57,;27.37,-33.81,;26.04,-34.58,;24.71,-33.81,;26.04,-36.12,;27.38,-36.89,;24.71,-36.89,;24.55,-38.42,;25.57,-39.56,;25.1,-41.01,;23.59,-41.33,;22.57,-40.19,;23.05,-38.73,;22.28,-37.41,;23.31,-36.26,;22.99,-34.76,)|

BDBM50054426

OC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21

BDBM50432373

OCCNC(=O)C1=Cc2c(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)ncnc2NCC1 |t:6|

BDBM50517664

OCCNC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |TLB:8:9:36:6.7.35,8:7:4.9.10:36,THB:3:4:36:6.7.35,35:7:4:10.11.36,35:11:4:6.8.7,(7.66,-2.96,;8.83,-1.97,;10.28,-2.49,;11.46,-1.5,;12.91,-2.02,;14.65,-2.15,;15.11,-3.49,;16.25,-4.36,;14.62,-4.37,;14.18,-2.92,;15.4,-1.92,;17.02,-1.95,;18.36,-1.19,;19.69,-1.95,;19.7,-3.49,;18.37,-4.26,;18.37,-5.81,;17.03,-6.58,;17.03,-8.12,;15.7,-8.88,;14.37,-8.11,;13.03,-8.88,;13.03,-10.42,;14.37,-11.19,;15.7,-10.42,;17.04,-11.18,;17.04,-12.72,;17.05,-14.13,;15.8,-13.75,;18.3,-13.74,;19.7,-6.58,;21.04,-5.81,;21.03,-4.26,;22.36,-3.48,;23.69,-2.7,;17.45,-3.4,;15.8,-1.21,)|

BDBM50391905

OCCNc1nc(cc2cnccc12)-c1ccncc1

BDBM25628

OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O

BDBM50327945

OC[C@H]1CC(=O)O[C@@H]2C[C@@H](CCCCc3ccccc3)O[C@@]3(CCC[C@H](CC(=O)O1)O3)C2 |r|

BDBM50517667

O[C@H]1CC[C@@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wU:1.0,wD:4.7,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(52.94,-10.06,;54.12,-9.07,;53.85,-7.55,;55.02,-6.56,;56.48,-7.1,;56.75,-8.6,;55.57,-9.59,;57.65,-6.1,;59.1,-6.62,;60.85,-6.75,;61.3,-8.09,;62.45,-8.96,;60.82,-8.98,;60.37,-7.53,;61.6,-6.52,;63.22,-6.56,;64.55,-5.79,;65.89,-6.56,;65.89,-8.1,;64.56,-8.87,;64.56,-10.41,;63.23,-11.18,;63.23,-12.72,;61.89,-13.49,;60.56,-12.71,;59.23,-13.48,;59.23,-15.02,;60.57,-15.79,;61.9,-15.02,;63.23,-15.79,;63.24,-17.33,;63.24,-18.73,;62,-18.35,;64.49,-18.35,;65.9,-11.18,;67.23,-10.41,;67.23,-8.86,;68.56,-8.08,;69.89,-7.31,;63.64,-8.01,;62,-5.81,)|

BDBM50573002

O[C@H]1CC[C@@H](CC1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:4.7,wD:1.0,(50.67,-17.53,;49.32,-18.27,;48,-17.47,;46.65,-18.21,;46.63,-19.75,;47.94,-20.55,;49.28,-19.81,;45.28,-20.5,;45.25,-22.04,;43.9,-22.78,;43.87,-24.32,;42.52,-25.07,;42.5,-26.61,;41.15,-27.35,;41.12,-28.89,;39.77,-29.64,;38.46,-28.85,;38.48,-27.31,;39.83,-26.56,;39.86,-25.02,;38.32,-25.02,;39.09,-23.68,;41.21,-24.27,;45.19,-25.12,;46.54,-24.37,;46.56,-22.83,;47.91,-22.09,;49.26,-21.34,)|

BDBM50573001

O[C@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:4.7,wD:1.0,(38.3,-17.89,;36.95,-18.63,;35.63,-17.83,;34.28,-18.57,;34.26,-20.11,;35.57,-20.91,;36.92,-20.17,;32.91,-20.86,;32.88,-22.4,;31.53,-23.14,;31.5,-24.68,;30.16,-25.43,;30.13,-26.97,;28.78,-27.71,;28.75,-29.25,;27.41,-30,;26.09,-29.21,;26.12,-27.67,;27.47,-26.92,;27.49,-25.37,;25.95,-25.37,;26.72,-24.04,;28.84,-24.63,;32.82,-25.48,;34.17,-24.73,;34.19,-23.19,;35.54,-22.44,;36.89,-21.69,)|

BDBM50258424

O[C@H]1CC[C@@H](CC1)Nc1ccc2nnc(-c3cccc(c3)C(F)(F)F)n2n1 |r,wU:1.0,wD:4.7,(9.27,-14.54,;10.6,-15.32,;11.94,-14.55,;13.26,-15.32,;13.27,-16.87,;11.93,-17.64,;10.6,-16.86,;14.6,-17.63,;15.94,-16.86,;15.94,-15.32,;17.27,-14.54,;18.59,-15.32,;20.06,-14.85,;20.97,-16.09,;20.06,-17.34,;20.82,-18.68,;20.03,-20,;20.78,-21.34,;22.32,-21.36,;23.11,-20.02,;22.35,-18.69,;24.65,-20.03,;26.17,-20.13,;24.7,-18.5,;24.61,-21.57,;18.59,-16.86,;17.27,-17.62,)|

BDBM50277910

O[C@H]1CC[C@@H](CC1)c1[nH]ncc1-c1ccnc(NC2CCCC2)n1 |r,wU:4.7,wD:1.0,(-.62,.56,;.73,1.31,;2.05,.52,;3.4,1.27,;3.42,2.81,;2.09,3.6,;.76,2.85,;4.88,3.29,;5.35,4.76,;6.89,4.76,;7.37,3.3,;6.14,2.4,;6.14,.86,;4.81,.09,;4.81,-1.46,;6.14,-2.23,;7.48,-1.46,;8.82,-2.23,;8.82,-3.77,;7.58,-4.66,;8.05,-6.13,;9.59,-6.12,;10.07,-4.66,;7.48,.09,)|

BDBM50573005

O[C@H]1CC[C@@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1 |r,wU:4.4,1.0,(13.85,-31.03,;13.83,-32.57,;15.15,-33.36,;15.12,-34.9,;13.77,-35.64,;13.74,-37.18,;12.39,-37.93,;12.36,-39.47,;11.01,-40.21,;10.99,-41.75,;9.64,-42.5,;9.61,-44.04,;8.26,-44.78,;8.24,-46.32,;6.89,-47.07,;5.57,-46.28,;5.6,-44.74,;6.95,-43.99,;6.97,-42.44,;5.43,-42.44,;6.2,-41.11,;8.32,-41.7,;12.3,-42.55,;13.65,-41.8,;13.68,-40.26,;15.03,-39.51,;16.37,-38.76,;12.45,-34.85,;12.47,-33.32,)|

BDBM50517670

O[C@H]1CC[C@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wD:4.7,1.0,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(53.17,-31.45,;54.35,-30.46,;55.8,-30.98,;56.98,-29.99,;56.71,-28.49,;55.26,-27.95,;54.08,-28.94,;57.88,-27.49,;59.33,-28.01,;61.08,-28.14,;61.53,-29.48,;62.68,-30.35,;61.05,-30.36,;60.6,-28.92,;61.83,-27.91,;63.45,-27.95,;64.78,-27.18,;66.12,-27.95,;66.12,-29.49,;64.8,-30.26,;64.79,-31.8,;63.46,-32.57,;63.46,-34.11,;62.12,-34.88,;60.79,-34.1,;59.46,-34.87,;59.46,-36.41,;60.8,-37.18,;62.13,-36.41,;63.46,-37.18,;63.47,-38.72,;63.48,-40.12,;62.23,-39.74,;64.72,-39.73,;66.13,-32.57,;67.47,-31.8,;67.46,-30.25,;68.79,-29.47,;70.12,-28.7,;63.87,-29.4,;62.23,-27.2,)|

BDBM50573020

O[C@H]1CC[C@H](CC1)Nc1cc(NCc2ccccc2)ncc1C#N |r,wU:1.0,4.7,(13.62,-1.24,;12.28,-2.01,;12.28,-3.55,;10.94,-4.31,;9.61,-3.55,;9.62,-2.01,;10.96,-1.23,;8.28,-4.31,;8.27,-5.85,;6.94,-6.62,;6.94,-8.16,;5.6,-8.92,;5.6,-10.46,;4.26,-11.23,;2.93,-10.46,;1.59,-11.22,;1.59,-12.76,;2.92,-13.54,;4.25,-12.77,;8.26,-8.93,;9.6,-8.17,;9.61,-6.63,;10.94,-5.85,;12.28,-5.09,)|

BDBM50573000

O[C@H]1CC[C@H](CC1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:4.7,1.0,(26.79,-16.42,;25.44,-17.16,;25.4,-18.7,;24.05,-19.44,;22.74,-18.64,;22.76,-17.1,;24.12,-16.36,;21.39,-19.39,;21.36,-20.93,;20.01,-21.67,;19.99,-23.21,;18.64,-23.96,;18.61,-25.5,;17.26,-26.24,;17.24,-27.78,;15.89,-28.53,;14.57,-27.74,;14.6,-26.2,;15.95,-25.45,;15.97,-23.91,;14.43,-23.91,;15.2,-22.57,;17.32,-23.16,;21.3,-24.01,;22.65,-23.26,;22.68,-21.72,;24.03,-20.98,;25.38,-20.23,)|

BDBM50572999

O[C@H]1CC[C@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:4.7,1.0,(14.42,-16.78,;13.07,-17.52,;13.03,-19.06,;11.68,-19.8,;10.37,-19,;10.39,-17.46,;11.75,-16.72,;9.02,-19.74,;8.99,-21.28,;7.64,-22.02,;7.62,-23.56,;6.27,-24.31,;6.24,-25.85,;4.89,-26.6,;4.87,-28.14,;3.52,-28.89,;2.2,-28.09,;2.23,-26.56,;3.58,-25.81,;3.6,-24.26,;2.06,-24.26,;2.83,-22.93,;4.95,-23.52,;8.93,-24.36,;10.28,-23.61,;10.31,-22.07,;11.66,-21.33,;13.01,-20.58,)|

BDBM50573023

O[C@H]1CC[C@H](CC1)Nc1cc(NCc2cncnc2-c2ccccc2)ncc1C#N |r,wU:1.0,4.7,(14.81,-14.87,;13.47,-15.63,;13.47,-17.17,;12.13,-17.93,;10.8,-17.17,;10.81,-15.63,;12.14,-14.86,;9.45,-17.94,;9.44,-19.5,;8.1,-20.27,;8.1,-21.81,;6.76,-22.57,;5.44,-21.79,;4.1,-22.55,;4.08,-24.09,;2.74,-24.86,;1.41,-24.07,;1.43,-22.53,;2.77,-21.78,;2.78,-20.24,;4.13,-19.48,;4.14,-17.94,;2.82,-17.16,;1.47,-17.93,;1.46,-19.46,;9.43,-22.58,;10.77,-21.82,;10.78,-20.28,;12.11,-19.5,;13.45,-18.74,)|

BDBM50573021

O[C@H]1CC[C@H](CC1)Nc1cc(NCc2cncnc2C(F)(F)F)ncc1C#N |r,wU:1.0,4.7,(27.41,-1.94,;26.06,-2.7,;26.06,-4.24,;24.73,-5,;23.39,-4.24,;23.4,-2.7,;24.74,-1.92,;22.04,-5.01,;22.03,-6.57,;20.7,-7.34,;20.69,-8.88,;19.36,-9.64,;18.03,-8.85,;16.69,-9.62,;16.68,-11.15,;15.33,-11.93,;14.01,-11.14,;14.02,-9.6,;15.36,-8.84,;15.38,-7.31,;16.88,-6.93,;15.8,-5.82,;14.05,-6.52,;22.02,-9.65,;23.36,-8.88,;23.37,-7.34,;24.7,-6.57,;26.04,-5.81,)|

BDBM50573026

O[C@H]1CC[C@H](CC1)Nc1cc(NCc2cncnc2OCC(F)F)ncc1C#N |r,wU:1.0,4.7,(24.61,-26.42,;23.26,-27.18,;23.26,-28.72,;21.93,-29.48,;20.59,-28.71,;20.6,-27.17,;21.94,-26.4,;19.24,-29.49,;19.23,-31.04,;17.9,-31.82,;17.89,-33.36,;16.56,-34.12,;15.23,-33.33,;13.89,-34.1,;13.88,-35.63,;12.53,-36.4,;11.21,-35.62,;11.22,-34.08,;12.56,-33.32,;12.58,-31.79,;11.25,-31,;9.91,-31.77,;8.58,-30.99,;9.91,-33.31,;19.22,-34.13,;20.56,-33.36,;20.57,-31.82,;21.9,-31.05,;23.24,-30.29,)|

BDBM50517669

O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5C(F)(F)F)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:38:9.10.37,11:10:7.12.13:38,THB:37:10:7:13.14.38,37:14:7:9.11.10,6:7:38:9.10.37,(29.51,-3.56,;30.95,-4.08,;32.13,-3.1,;33.58,-3.62,;33.85,-5.13,;35.3,-5.65,;35.57,-7.17,;37.02,-7.69,;38.76,-7.82,;39.22,-9.16,;40.36,-10.03,;38.73,-10.04,;38.29,-8.59,;39.51,-7.59,;41.13,-7.62,;42.47,-6.86,;43.8,-7.62,;43.81,-9.16,;42.48,-9.93,;42.48,-11.48,;41.14,-12.25,;41.14,-13.79,;39.81,-14.55,;38.48,-13.78,;37.15,-14.55,;37.14,-16.09,;38.49,-16.86,;39.81,-16.09,;41.16,-16.85,;42.37,-17.55,;41.42,-18.44,;42.66,-16.27,;43.81,-12.25,;45.15,-11.48,;45.14,-9.93,;46.47,-9.15,;47.8,-8.37,;41.56,-9.07,;39.91,-6.88,;32.67,-6.13,;31.22,-5.6,)|

BDBM50517661

O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:35:9.10.34,11:10:7.12.13:35,THB:34:10:7:13.14.35,34:14:7:9.11.10,6:7:35:9.10.34,(30.15,-25.06,;31.6,-25.59,;32.78,-24.6,;34.22,-25.12,;34.49,-26.64,;35.94,-27.16,;36.21,-28.67,;37.66,-29.2,;39.41,-29.32,;39.86,-30.66,;41.01,-31.53,;39.38,-31.55,;38.93,-30.1,;40.16,-29.09,;41.78,-29.13,;43.11,-28.36,;44.45,-29.13,;44.45,-30.67,;43.13,-31.44,;43.12,-32.98,;41.79,-33.75,;41.79,-35.29,;40.45,-36.06,;39.12,-35.28,;37.79,-36.05,;37.79,-37.59,;39.13,-38.36,;40.46,-37.59,;41.79,-38.36,;44.46,-33.75,;45.8,-32.98,;45.79,-31.43,;47.12,-30.65,;48.45,-29.88,;42.2,-30.58,;40.56,-28.38,;33.32,-27.64,;31.87,-27.11,)|

BDBM50517656

O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5OC(F)(F)F)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:39:9.10.38,11:10:7.12.13:39,THB:6:7:39:9.10.38,38:10:7:13.14.39,38:14:7:9.11.10,(5.04,-25.6,;6.49,-26.13,;7.67,-25.14,;9.11,-25.66,;9.39,-27.17,;10.83,-27.7,;11.11,-29.21,;12.56,-29.73,;14.3,-29.86,;14.76,-31.2,;15.9,-32.07,;14.27,-32.08,;13.83,-30.64,;15.05,-29.63,;16.67,-29.67,;18.01,-28.9,;19.34,-29.66,;19.35,-31.21,;18.02,-31.98,;18.02,-33.52,;16.68,-34.29,;16.68,-35.83,;15.35,-36.6,;14.02,-35.82,;12.68,-36.59,;12.68,-38.13,;14.02,-38.9,;15.35,-38.13,;16.69,-38.9,;16.69,-40.44,;16.7,-41.84,;15.45,-41.46,;17.95,-41.45,;19.35,-34.29,;20.69,-33.52,;20.68,-31.97,;22.01,-31.19,;23.34,-30.42,;17.1,-31.12,;15.45,-28.92,;8.21,-28.18,;6.76,-27.65,)|

BDBM50573006

O[C@H]1CC[C@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1 |r,wU:4.4,wD:1.0,(27.54,-32.2,;27.51,-33.74,;26.16,-34.49,;26.13,-36.03,;27.45,-36.82,;27.42,-38.36,;26.07,-39.1,;26.04,-40.64,;24.7,-41.38,;24.67,-42.92,;23.32,-43.67,;23.29,-45.21,;21.95,-45.95,;21.92,-47.49,;20.57,-48.24,;19.25,-47.45,;19.28,-45.91,;20.63,-45.16,;20.65,-43.62,;19.11,-43.62,;19.88,-42.28,;22,-42.88,;25.98,-43.72,;27.33,-42.97,;27.36,-41.43,;28.71,-40.69,;30.06,-39.94,;28.8,-36.08,;28.83,-34.54,)|

BDBM50572996

O[C@H]1C[C@@H](C1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:3.5,wD:1.0,(27.25,-5.16,;25.91,-5.91,;24.43,-5.48,;24,-6.96,;25.48,-7.39,;22.65,-7.71,;22.63,-9.25,;21.28,-9.99,;21.25,-11.53,;19.9,-12.28,;19.88,-13.82,;18.53,-14.56,;18.5,-16.1,;17.15,-16.85,;15.84,-16.06,;15.86,-14.52,;17.21,-13.77,;17.24,-12.23,;15.7,-12.23,;16.47,-10.89,;18.59,-11.49,;22.57,-12.33,;23.92,-11.58,;23.94,-10.04,;25.29,-9.3,;26.64,-8.55,)|

BDBM50572997

O[C@H]1C[C@@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)C1 |r,wU:3.3,1.0,(11.85,-14.57,;11.82,-16.11,;12.89,-17.22,;11.78,-18.28,;11.75,-19.82,;10.4,-20.56,;10.37,-22.1,;9.02,-22.84,;8.99,-24.38,;7.64,-25.13,;7.62,-26.67,;6.27,-27.41,;6.24,-28.95,;4.89,-29.7,;3.58,-28.91,;3.61,-27.37,;4.95,-26.62,;4.98,-25.08,;3.44,-25.08,;4.21,-23.74,;6.33,-24.34,;10.31,-25.18,;11.66,-24.43,;11.68,-22.89,;13.03,-22.15,;14.38,-21.4,;10.71,-17.18,)|

BDBM50572995

O[C@H]1C[C@H](C1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:1.0,3.5,(23.07,-4.85,;21.72,-5.59,;21.3,-7.07,;19.82,-6.64,;20.24,-5.16,;18.47,-7.39,;18.44,-8.93,;17.09,-9.67,;17.07,-11.21,;15.72,-11.96,;15.69,-13.5,;14.34,-14.24,;14.32,-15.78,;12.97,-16.53,;11.65,-15.74,;11.68,-14.2,;13.03,-13.45,;13.05,-11.91,;11.51,-11.91,;12.28,-10.58,;14.4,-11.17,;18.38,-12.01,;19.73,-11.26,;19.76,-9.72,;21.11,-8.98,;22.46,-8.23,)|

BDBM50572998

O[C@H]1C[C@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)C1 |r,wU:3.3,wD:1.0,(26.12,-14.05,;26.09,-15.59,;24.98,-16.65,;26.05,-17.75,;26.02,-19.29,;24.67,-20.04,;24.64,-21.58,;23.29,-22.32,;23.27,-23.86,;21.92,-24.61,;21.89,-26.15,;20.54,-26.89,;20.52,-28.43,;19.17,-29.18,;17.85,-28.39,;17.88,-26.85,;19.23,-26.1,;19.25,-24.56,;17.71,-24.56,;18.48,-23.22,;20.6,-23.81,;24.58,-24.66,;25.93,-23.91,;25.96,-22.37,;27.31,-21.63,;28.66,-20.88,;27.16,-16.7,)|

BDBM50267255

Oc1cc(CNC=C2C(=O)NC(=O)c3ccc(I)cc23)ccc1-c1ccoc1 |w:6.5|

BDBM50067030

Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(O)c2)cc1O |w:5.4,13.13|

BDBM13531

Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1

BDBM50465332

Oc1ccc2[nH]c3c4[nH]c5ccccc5c4c4C(=O)NCc4c3c2c1

BDBM50465331

Oc1ccc2[nH]c3c4[nH]c5ccccc5c4c4CNC(=O)c4c3c2c1

BDBM25045

Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1

BDBM50384998

[#6]-[#8]-c1cc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c(-[#8])c1-[#6](=O)\[#6]=[#6]\c1ccc(-[#8])cc1

BDBM50252521

[#6]-[#8]-c1cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-[#6](-[#6]-[#6](=O)-c12)-c1ccc(-[#8])cc1

BDBM50547728

[H][C@@]1(C[C@@H](N)[C@@H](O)[C@H](C)O1)n1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM50547707

[H][C@@]1(C[C@@H](NC(C)=O)[C@@H](O)[C@H](C)O1)n1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM31094

[H][C@@]12C[C@@H]([C@H](OC)[C@@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |TLB:11:10:9:4.3.2,17:33:9:4.3.2,THB:24:32:9:4.3.2,5:4:9:10.31.33.32,30:31:9:4.3.2|

BDBM50547714

[H][C@@]12C[C@@H]([C@H](OC)[C@@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N1CC[C@@H](O)C1=O |r|

BDBM50469244

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NC5CCCCC5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:28:6.25.24,THB:5:6:28:29.3.2,2:1:29.3.5:25,2:3:25:1.28.24,30:29:28:6.25.24,30:29:25:1.28.24,30:29:5.6.25:1.28.2|

BDBM50469256

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCC5CCCCC5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:29:6.26.25,THB:5:6:29:30.3.2,2:1:30.3.5:26,2:3:26:1.29.25,31:30:29:6.26.25,31:30:26:1.29.25,31:30:5.6.26:1.29.2|

BDBM50469254

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccc(Cl)cc5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:30:6.27.26,THB:5:6:30:31.3.2,2:1:31.3.5:27,2:3:27:1.30.26,32:31:30:6.27.26,32:31:27:1.30.26,32:31:5.6.27:1.30.2|

BDBM50469243

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5cccc(Cl)c5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:30:6.27.26,THB:5:6:30:31.3.2,2:1:31.3.5:27,2:3:27:1.30.26,32:31:30:6.27.26,32:31:27:1.30.26,32:31:5.6.27:1.30.2|

BDBM50469247

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:29:6.26.25,THB:5:6:29:30.3.2,2:1:30.3.5:26,2:3:26:1.29.25,31:30:29:6.26.25,31:30:26:1.29.25,31:30:5.6.26:1.29.2|

BDBM50469250

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5Br)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:30:6.27.26,THB:5:6:30:31.3.2,2:1:31.3.5:27,2:3:27:1.30.26,32:31:30:6.27.26,32:31:27:1.30.26,32:31:5.6.27:1.30.2|

BDBM50469252

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5C(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:33:6.30.29,THB:2:1:34.3.5:30,2:3:30:1.33.29,35:34:33:6.30.29,35:34:30:1.33.29,35:34:5.6.30:1.33.2,5:6:33:34.3.2|

BDBM50469261

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5C)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:30:6.27.26,THB:5:6:30:31.3.2,2:1:31.3.5:27,2:3:27:1.30.26,32:31:30:6.27.26,32:31:27:1.30.26,32:31:5.6.27:1.30.2|

BDBM50469249

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5C5CC5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:32:6.29.28,THB:34:33:32:6.29.28,34:33:29:1.32.28,34:33:5.6.29:1.32.2,5:6:32:33.3.2,2:1:33.3.5:29,2:3:29:1.32.28|

BDBM50469255

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5Cl)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:30:6.27.26,THB:5:6:30:31.3.2,2:1:31.3.5:27,2:3:27:1.30.26,32:31:30:6.27.26,32:31:27:1.30.26,32:31:5.6.27:1.30.2|

BDBM50469242

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2|

BDBM50469241

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCC(N)=O |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2|

BDBM50469260

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCC(O)=O |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2|

BDBM50469246

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCCO |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2|

BDBM50469253

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OCC)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:32:6.29.28,THB:34:33:32:6.29.28,34:33:29:1.32.28,34:33:5.6.29:1.32.2,5:6:32:33.3.2,2:1:33.3.5:29,2:3:29:1.32.28|

BDBM50469251

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(Nc5cccc(Br)c5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:29:6.26.25,THB:5:6:29:30.3.2,2:1:30.3.5:26,2:3:26:1.29.25,31:30:29:6.26.25,31:30:26:1.29.25,31:30:5.6.26:1.29.2|

BDBM50469240

[H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(Nc5ccccc5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:28:6.25.24,THB:5:6:28:29.3.2,2:1:29.3.5:25,2:3:25:1.28.24,30:29:28:6.25.24,30:29:25:1.28.24,30:29:5.6.25:1.28.2|

BDBM50547717

[H][C@@]12O[C@@](C)([C@H](OC)[C@@H](O)[C@H]1O)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547716

[H][C@@]12O[C@@](C)([C@H](OC)[C@@H](O)[C@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547718

[H][C@@]12O[C@@](C)([C@H](OC)[C@@H](O)[C@H]1O)n1c3ccccc3c3c4[C@@H](NC(=O)c4c4c5ccccc5n2c4c13)OC |r|

BDBM50547721

[H][C@@]12O[C@@](C)([C@H](OC)[C@@H](O)[C@H]1O)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547719

[H][C@@]12O[C@@](C)([C@H](OC)[C@@H](O)[C@H]1O)n1c3ccccc3c3c4[C@H](NC(=O)c4c4c5ccccc5n2c4c13)OC |r|

BDBM50547720

[H][C@@]12O[C@@](C)([C@H](OC)[C@@H](O)[C@H]1O)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547733

[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)n1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4[nH]c3c12 |r|

BDBM50547725

[H][C@]12CC(=O)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547726

[H][C@]12CC(=O)[C@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547748

[H][C@]12CC3(Nc4c(OC3=O)cccc4C(=O)OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547704

[H][C@]12C[C@@H](N)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547715

[H][C@]12C[C@@H](NC(=O)C(=O)c3c[nH]c4ccccc34)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547705

[H][C@]12C[C@@H](NC(C)=O)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547703

[H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547713

[H][C@]12C[C@@H](NC=O)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50505541

[H][C@]12C[C@@H](NCCOCCOCCOCCNC(=O)CCC3=[N+]4C(C=C3)=Cc3c(C)cc(C)n3[B-]4(F)F)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r,c:24,26,t:21|

BDBM50547727

[H][C@]12C[C@@H](O)[C@@H](O)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547723

[H][C@]12C[C@@H](O)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547745

[H][C@]12C[C@H](C(=O)OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50465330

[H][C@]12C[C@H](NC(C)=O)[C@@H](O)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547722

[H][C@]12C[C@H](O)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547710

[H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(C)=O |r|

BDBM50547709

[H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(C)=O |r|

BDBM50547712

[H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(N)=O |r|

BDBM50547711

[H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C=O |r|

BDBM50505542

[H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)CCOCCOCCOCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F |r,c:63,65,t:60|

BDBM50547743

[H][C@]12C[C@](NC)(C(=O)OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547747

[H][C@]12C[C@](O)(C(O)=O)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547746

[H][C@]12C[C@](O)(C(O)=O)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50465335

[H][C@]12C[C@](O)([C@@H](O)[C@@H](C)O1)n1c3ccccc3c3c4CNC(=O)c4c4c5cc(O)ccc5n2c4c13 |r|

BDBM50465337

[H][C@]12C[C@](O)([C@@H](O)[C@H](C)O1)n1c3ccccc3c3c4CNC(=O)c4c4c5cc(O)ccc5n2c4c13 |r|

BDBM50547739

[H][C@]12C[C@](O)([C@@H](O)[C@H](C)O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547740

[H][C@]12C[C@](O)([C@H](O)[C@@H](C)O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547744

[H][C@]12C[C@](OC)(C(=O)OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50547741

[H][C@]12C[C@](OC)(C(OC)=C(C)O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r,t:8|

BDBM50547742

[H][C@]12C[C@](OC)([C@H](OC)C(C)(O)O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50493217

[H][C@]12C[C@]3(O[C@]([H])([C@@H](C)CCCc4cccc(O)c4)[C@H]1C)O[C@@](O)(CC(=O)O[C@]([H])(CC(=O)O2)[C@@H](C)O)[C@H](C)CC3(C)C |r|

BDBM50547724

[H][C@]12C\C(=N/O)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

BDBM50196938

[O-][N+](=O)c1cnc(NCc2ccccc2Cl)nc1NCC1CCCCC1

BDBM50196943

[O-][N+](=O)c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1