SMILES for Cyclin-K

106 SMILES Strings for Cyclin-K

Compound Name

SMILES String

CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1

CNc1nc(cs1)-c1cc(N[C@H]2CC[C@@H](CC2)NCCOC)ncc1Cl |r,wU:11.11,wD:14.18,(24.02,-2.36,;23.11,-3.61,;21.59,-3.45,;20.56,-4.59,;19.15,-3.96,;19.31,-2.43,;20.82,-2.12,;17.82,-4.73,;16.49,-3.96,;15.16,-4.73,;13.82,-3.96,;12.49,-4.73,;12.49,-6.27,;11.16,-7.04,;9.83,-6.27,;9.83,-4.73,;11.16,-3.96,;8.5,-7.04,;7.17,-6.27,;5.83,-7.04,;4.5,-6.27,;3.17,-7.04,;15.16,-6.27,;16.49,-7.04,;17.82,-6.27,;19.15,-7.04,)|

BDBM50466212

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(OCC3CCOCC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(1.15,-55.23,;2.49,-54.46,;3.81,-55.23,;5.15,-54.46,;6.48,-55.23,;7.81,-54.46,;9.14,-55.23,;10.48,-54.46,;10.48,-52.92,;9.14,-52.15,;7.81,-52.92,;11.8,-52.15,;13.14,-52.92,;14.47,-52.15,;15.8,-52.92,;17.13,-52.15,;17.29,-50.62,;18.8,-50.31,;19.57,-51.63,;21.1,-51.8,;22,-50.55,;23.53,-50.71,;24.15,-52.11,;25.69,-52.27,;26.59,-51.03,;25.96,-49.63,;24.44,-49.47,;18.54,-52.77,;15.8,-54.46,;17.13,-55.23,;14.47,-55.23,;13.14,-54.46,)|

BDBM50466213

N[C@H]1CC[C@H](CNc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 |r,wU:1.0,wD:4.4,(16.22,-18.24,;17.55,-19.02,;18.89,-18.26,;20.22,-19.04,;20.2,-20.58,;21.53,-21.36,;21.52,-22.9,;22.86,-23.68,;24.2,-22.9,;25.53,-23.67,;26.86,-22.89,;26.91,-21.35,;28.39,-20.91,;29.25,-22.2,;30.79,-22.2,;31.56,-20.86,;33.1,-20.86,;33.87,-22.2,;35.41,-22.2,;36.18,-20.86,;35.41,-19.52,;33.87,-19.52,;28.31,-23.41,;25.54,-25.22,;26.87,-25.98,;24.2,-25.98,;22.85,-25.22,;18.87,-21.35,;17.54,-20.56,)|

BDBM50466214

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(ccn1)-c1csc(NCC2CCOCC2)n1 |r,wU:8.11,wD:5.4,(32.34,-39.21,;32.33,-40.75,;33.66,-41.52,;33.66,-43.06,;34.99,-43.84,;36.33,-43.07,;37.66,-43.85,;39,-43.08,;38.99,-41.55,;37.66,-40.77,;36.33,-41.53,;40.33,-40.78,;41.66,-41.55,;42.99,-40.78,;44.32,-41.54,;44.33,-43.09,;42.99,-43.86,;41.66,-43.09,;45.66,-40.76,;45.71,-39.23,;47.18,-38.79,;48.05,-40.07,;49.59,-40.12,;50.32,-41.48,;51.86,-41.53,;52.57,-42.89,;54.11,-42.95,;54.93,-41.64,;54.2,-40.28,;52.66,-40.23,;47.1,-41.29,)|

BDBM50466210

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3(CCOCC3)C#N)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(30.42,-38.05,;31.76,-37.28,;33.09,-38.05,;34.43,-37.28,;35.76,-38.05,;37.09,-37.28,;38.42,-38.05,;39.76,-37.28,;39.76,-35.74,;38.42,-34.97,;37.09,-35.74,;41.09,-34.97,;42.43,-35.74,;43.76,-34.97,;45.09,-35.74,;46.42,-34.97,;46.59,-33.43,;48.1,-33.12,;48.87,-34.45,;50.4,-34.45,;51.18,-35.78,;52.72,-35.77,;53.48,-37.11,;55.02,-37.11,;55.79,-35.77,;55.02,-34.44,;53.47,-34.43,;51.94,-37.1,;51.16,-38.43,;47.83,-35.59,;45.09,-37.28,;46.42,-38.05,;43.76,-38.05,;42.43,-37.28,)|

BDBM50466215

COCCN[C@H]1CC[C@@H](CC1)Oc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(53.91,-55.64,;55.25,-54.87,;56.58,-55.64,;57.91,-54.87,;59.25,-55.64,;60.57,-54.87,;61.91,-55.64,;63.25,-54.87,;63.25,-53.33,;61.91,-52.56,;60.57,-53.33,;64.58,-52.56,;65.91,-53.33,;67.25,-52.56,;68.58,-53.33,;69.91,-52.56,;70.08,-51.02,;71.59,-50.71,;72.36,-52.04,;73.89,-52.04,;74.67,-53.37,;76.21,-53.36,;76.97,-54.7,;78.5,-54.7,;79.28,-53.36,;78.5,-52.03,;76.96,-52.02,;71.32,-53.19,;68.58,-54.87,;69.91,-55.64,;67.25,-55.64,;65.91,-54.87,)|

BDBM50466216

COC[C@@H](C)N[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3(CCOCC3)C#N)n2)c(Cl)cn1 |r,wU:9.12,3.3,wD:6.5,(61.2,-38.57,;62.54,-37.81,;63.87,-38.57,;65.2,-37.81,;65.2,-36.28,;66.54,-38.57,;67.86,-37.81,;69.2,-38.57,;70.54,-37.81,;70.54,-36.27,;69.2,-35.49,;67.86,-36.27,;71.87,-35.49,;73.2,-36.27,;74.54,-35.49,;75.87,-36.27,;77.2,-35.49,;77.37,-33.96,;78.88,-33.65,;79.65,-34.98,;81.18,-34.97,;81.96,-36.3,;83.5,-36.3,;84.26,-37.63,;85.79,-37.63,;86.57,-36.3,;85.79,-34.96,;84.25,-34.96,;82.71,-37.63,;81.93,-38.95,;78.61,-36.12,;75.87,-37.81,;77.2,-38.57,;74.54,-38.57,;73.2,-37.81,)|

BDBM50466217

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCc3ccc(F)cc3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(60.95,-27.74,;62.29,-26.97,;63.62,-27.74,;64.95,-26.97,;66.29,-27.74,;67.62,-26.97,;68.95,-27.74,;70.29,-26.97,;70.29,-25.43,;68.95,-24.66,;67.62,-25.43,;71.62,-24.66,;72.96,-25.43,;74.29,-24.66,;75.62,-25.43,;76.96,-24.66,;77.11,-23.12,;78.63,-22.81,;79.4,-24.14,;80.93,-24.13,;81.71,-25.46,;83.25,-25.46,;84.01,-26.79,;85.55,-26.79,;86.32,-25.45,;87.86,-25.45,;85.53,-24.12,;84,-24.13,;78.36,-25.28,;75.62,-26.97,;76.96,-27.74,;74.29,-27.74,;72.96,-26.97,)|

BDBM50466218

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCc3ccccc3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(31.82,-28.21,;33.16,-27.44,;34.48,-28.21,;35.82,-27.44,;37.16,-28.21,;38.49,-27.44,;39.82,-28.21,;41.16,-27.44,;41.16,-25.9,;39.82,-25.13,;38.49,-25.9,;42.49,-25.13,;43.82,-25.9,;45.16,-25.13,;46.49,-25.9,;47.83,-25.13,;47.98,-23.59,;49.49,-23.28,;50.26,-24.61,;51.8,-24.6,;52.57,-25.93,;54.11,-25.93,;54.88,-27.26,;56.42,-27.26,;57.18,-25.92,;56.4,-24.58,;54.87,-24.6,;49.23,-25.75,;46.49,-27.44,;47.83,-28.21,;45.16,-28.21,;43.82,-27.44,)|

BDBM50466219

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCCCC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(60.13,-16.78,;61.47,-16.01,;62.8,-16.78,;64.13,-16.01,;65.47,-16.78,;66.8,-16.01,;68.13,-16.78,;69.47,-16.01,;69.47,-14.47,;68.13,-13.7,;66.8,-14.47,;70.8,-13.7,;72.13,-14.47,;73.47,-13.7,;74.8,-14.47,;76.14,-13.7,;76.29,-12.16,;77.8,-11.85,;78.57,-13.18,;80.11,-13.17,;80.88,-14.5,;82.42,-14.5,;83.19,-15.83,;84.72,-15.83,;85.49,-14.5,;84.72,-13.16,;83.18,-13.16,;77.54,-14.32,;74.8,-16.01,;76.14,-16.78,;73.47,-16.78,;72.13,-16.01,)|

BDBM50466220

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(50.19,-7.86,;51.52,-7.1,;52.85,-7.86,;54.18,-7.1,;55.52,-7.86,;56.84,-7.1,;58.18,-7.86,;59.51,-7.1,;59.51,-5.56,;58.18,-4.79,;56.84,-5.56,;60.84,-4.79,;62.17,-5.56,;63.51,-4.79,;64.84,-5.56,;66.17,-4.79,;66.33,-3.26,;67.84,-2.94,;68.61,-4.27,;70.14,-4.26,;70.91,-5.59,;72.45,-5.59,;73.78,-6.35,;73.78,-4.81,;67.58,-5.41,;64.84,-7.1,;66.17,-7.86,;63.51,-7.86,;62.17,-7.1,)|

BDBM50466221

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC(F)(F)F)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(24.29,-8.21,;25.62,-7.44,;26.95,-8.21,;28.28,-7.44,;29.62,-8.21,;30.95,-7.44,;32.28,-8.21,;33.61,-7.44,;33.61,-5.91,;32.28,-5.14,;30.95,-5.91,;34.94,-5.14,;36.28,-5.91,;37.61,-5.14,;38.94,-5.91,;40.27,-5.14,;40.43,-3.61,;41.94,-3.29,;42.71,-4.62,;44.23,-4.78,;45.14,-3.54,;46.67,-3.53,;47.44,-4.86,;47.44,-2.2,;48.21,-3.53,;41.68,-5.76,;38.94,-7.44,;40.27,-8.21,;37.61,-8.21,;36.28,-7.44,)|

BDBM50466222

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(SCC3CCOCC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(29.21,-54,;30.55,-53.23,;31.88,-54.01,;33.22,-53.24,;34.55,-54.02,;35.88,-53.25,;37.22,-54.03,;38.56,-53.26,;38.55,-51.73,;37.22,-50.95,;35.89,-51.71,;39.88,-50.96,;41.22,-51.73,;42.55,-50.96,;43.88,-51.72,;45.21,-50.95,;45.26,-49.41,;46.74,-48.97,;47.61,-50.25,;49.15,-50.3,;49.87,-51.66,;51.41,-51.71,;52.13,-53.07,;53.66,-53.13,;54.48,-51.82,;53.76,-50.46,;52.22,-50.41,;46.66,-51.47,;43.89,-53.27,;45.22,-54.04,;42.55,-54.04,;41.22,-53.27,)|

BDBM50466223

COC[C@@H](C)N[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:9.12,3.3,wD:6.5,(3.38,-44.73,;4.71,-43.97,;6.04,-44.73,;7.38,-43.97,;7.38,-42.43,;8.71,-44.73,;10.04,-43.97,;11.37,-44.73,;12.71,-43.97,;12.71,-42.43,;11.37,-41.66,;10.04,-42.43,;14.03,-41.66,;15.37,-42.43,;16.7,-41.66,;18.03,-42.43,;19.36,-41.66,;19.52,-40.13,;21.03,-39.81,;21.8,-41.14,;23.32,-41.31,;24.23,-40.06,;25.76,-40.22,;26.38,-41.62,;27.92,-41.78,;28.82,-40.54,;28.19,-39.13,;26.66,-38.97,;20.77,-42.28,;18.03,-43.97,;19.36,-44.73,;16.7,-44.73,;15.37,-43.97,)|

BDBM50466224

COC[C@H](C)N[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:9.12,wD:6.5,3.3,(55.72,-33.97,;57.06,-33.2,;58.39,-33.97,;59.72,-33.2,;59.72,-31.67,;61.05,-33.97,;62.38,-33.2,;63.71,-33.97,;65.05,-33.2,;65.05,-31.67,;63.71,-30.9,;62.38,-31.67,;66.38,-30.9,;67.71,-31.67,;69.04,-30.9,;70.37,-31.67,;71.71,-30.9,;71.86,-29.37,;73.37,-29.05,;74.14,-30.38,;75.67,-30.54,;76.57,-29.3,;78.1,-29.45,;78.72,-30.86,;80.26,-31.02,;81.16,-29.78,;80.53,-28.37,;79.01,-28.21,;73.11,-31.52,;70.37,-33.2,;71.71,-33.97,;69.04,-33.97,;67.71,-33.2,)|

BDBM50466225

CCOCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:9.12,wD:6.5,(31.06,-29.39,;29.72,-30.16,;29.71,-31.7,;31.04,-32.47,;31.04,-34.01,;32.37,-34.79,;33.71,-34.02,;35.04,-34.79,;36.38,-34.03,;36.37,-32.49,;35.04,-31.72,;33.71,-32.48,;37.71,-31.72,;39.04,-32.49,;40.37,-31.72,;41.7,-32.49,;43.04,-31.71,;43.09,-30.18,;44.56,-29.74,;45.43,-31.02,;46.97,-31.07,;47.7,-32.43,;49.23,-32.48,;49.95,-33.84,;51.49,-33.9,;52.31,-32.59,;51.58,-31.23,;50.04,-31.17,;44.48,-32.23,;41.71,-34.04,;43.04,-34.81,;40.37,-34.81,;39.04,-34.04,)|

BDBM50466226

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(56.99,-20.43,;56.98,-21.97,;58.31,-22.74,;58.31,-24.28,;59.64,-25.06,;60.97,-24.29,;62.31,-25.06,;63.65,-24.3,;63.64,-22.77,;62.31,-21.99,;60.98,-22.75,;64.97,-21.99,;66.31,-22.76,;67.64,-21.99,;68.97,-22.76,;70.3,-21.98,;70.36,-20.45,;71.83,-20.01,;72.7,-21.29,;74.24,-21.34,;74.96,-22.7,;76.5,-22.75,;77.22,-24.11,;78.75,-24.17,;79.58,-22.86,;78.85,-21.5,;77.31,-21.44,;71.75,-22.5,;68.98,-24.31,;70.31,-25.08,;67.64,-25.08,;66.31,-24.31,)|

BDBM50466227

COCC(=O)N[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:9.12,wD:6.5,(56.99,-20.43,;56.98,-21.97,;58.31,-22.74,;58.31,-24.28,;56.96,-25.05,;59.64,-25.06,;60.97,-24.29,;62.31,-25.06,;63.65,-24.3,;63.64,-22.77,;62.31,-21.99,;60.98,-22.75,;64.97,-21.99,;66.31,-22.76,;67.64,-21.99,;68.97,-22.76,;70.3,-21.98,;70.36,-20.45,;71.83,-20.01,;72.7,-21.29,;74.24,-21.34,;74.96,-22.7,;76.5,-22.75,;77.22,-24.11,;78.75,-24.17,;79.57,-22.86,;78.85,-21.5,;77.31,-21.44,;71.75,-22.5,;68.98,-24.31,;70.31,-25.08,;67.64,-25.08,;66.31,-24.31,)|

BDBM50466228

Clc1cnc(N[C@H]2CC[C@@H](CC2)NC(=O)C2CC2)cc1-c1csc(NCC2CCOCC2)n1 |r,wU:9.12,wD:6.5,(23.76,-39.73,;22.42,-38.97,;21.09,-39.73,;19.74,-38.97,;19.74,-37.43,;18.41,-36.65,;18.42,-35.11,;19.76,-34.35,;19.77,-32.82,;18.45,-32.04,;17.11,-32.8,;17.09,-34.34,;18.46,-30.5,;19.8,-29.74,;21.13,-30.52,;19.81,-28.2,;20.59,-26.87,;19.05,-26.86,;21.09,-36.65,;22.42,-37.42,;23.75,-36.64,;23.8,-35.1,;25.27,-34.66,;26.13,-35.95,;27.67,-35.95,;28.45,-34.61,;29.99,-34.61,;30.75,-35.95,;32.29,-35.95,;33.07,-34.61,;32.29,-33.28,;30.75,-33.28,;25.19,-37.16,)|

BDBM50466229

CC(=O)N[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:4.3,wD:7.10,(19.81,-28.2,;19.8,-29.74,;21.13,-30.52,;18.46,-30.49,;18.45,-32.03,;19.77,-32.82,;19.76,-34.35,;18.42,-35.11,;17.09,-34.34,;17.11,-32.8,;18.41,-36.65,;19.74,-37.43,;21.09,-36.65,;22.42,-37.42,;23.75,-36.64,;23.8,-35.1,;25.27,-34.66,;26.13,-35.95,;27.67,-35.95,;28.45,-34.61,;29.99,-34.61,;30.75,-35.95,;32.29,-35.95,;33.07,-34.61,;32.29,-33.27,;30.75,-33.27,;25.19,-37.16,;22.42,-38.97,;23.76,-39.73,;21.09,-39.73,;19.74,-38.97,)|

BDBM50466230

Clc1cnc(Nc2ccccc2)cc1-c1csc(NCC2CCOCC2)n1

BDBM50466231

COCCNc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1

BDBM50466232

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3C4CC5CC(C4)CC3C5)n2)c(Cl)cn1 |r,TLB:20:21:23:27.25.26,THB:20:21:23.24.30:27.26.28,25:24:21:27.26.28,25:26:23.24.30:21,28:26:23:30.29.21,28:29:23:27.25.26|

BDBM50466233

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCCC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(29.74,-19.11,;31.08,-18.34,;32.41,-19.11,;33.74,-18.34,;35.08,-19.11,;36.41,-18.34,;37.74,-19.11,;39.08,-18.34,;39.08,-16.8,;37.74,-16.03,;36.41,-16.8,;40.41,-16.03,;41.74,-16.8,;43.08,-16.03,;44.41,-16.8,;45.74,-16.03,;45.9,-14.5,;47.41,-14.18,;48.18,-15.51,;49.72,-15.51,;50.49,-16.84,;52.03,-16.83,;52.94,-18.07,;54.41,-17.59,;54.4,-16.05,;52.94,-15.58,;47.15,-16.65,;44.41,-18.34,;45.74,-19.11,;43.08,-19.11,;41.74,-18.34,)|

BDBM50466234

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(1.94,-17.69,;3.27,-16.92,;4.6,-17.69,;5.94,-16.92,;7.28,-17.69,;8.61,-16.92,;9.94,-17.69,;11.27,-16.92,;11.27,-15.38,;9.94,-14.61,;8.61,-15.38,;12.6,-14.61,;13.94,-15.38,;15.28,-14.61,;16.61,-15.38,;17.94,-14.61,;18.1,-13.07,;19.61,-12.76,;20.38,-14.09,;21.91,-14.08,;22.69,-15.42,;24.23,-15.41,;25.32,-16.5,;26.4,-15.4,;25.31,-14.32,;19.35,-15.23,;16.61,-16.92,;17.94,-17.69,;15.28,-17.69,;13.94,-16.92,)|

BDBM50466235

N[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:1.0,wD:4.7,(28.77,-7.75,;28.77,-9.29,;30.1,-10.06,;30.1,-11.6,;28.77,-12.37,;27.44,-11.6,;27.44,-10.06,;28.77,-13.91,;30.1,-14.68,;31.43,-13.91,;32.77,-14.68,;34.1,-13.9,;34.15,-12.37,;35.63,-11.93,;36.5,-13.21,;38.04,-13.21,;38.81,-11.88,;40.35,-11.88,;41.12,-13.21,;42.66,-13.21,;43.43,-11.88,;42.66,-10.54,;41.12,-10.54,;35.55,-14.42,;32.77,-16.23,;34.11,-17,;31.44,-17,;30.1,-16.23,)|

BDBM50466236

CC(C)(C)OC(=O)Nc1nc(cs1)-c1cc(F)ncc1Cl

BDBM50466237

Fc1ccc(cc1)C(=O)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1

BDBM50466238

COC[C@H](C)N[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3(CCOCC3)C#N)n2)c(Cl)cn1 |r,wU:9.12,wD:6.5,3.3,(3.1,-47.64,;4.44,-46.87,;5.77,-47.64,;7.11,-46.87,;7.11,-45.34,;8.45,-47.64,;9.77,-46.87,;11.11,-47.64,;12.44,-46.87,;12.44,-45.33,;11.11,-44.56,;9.77,-45.33,;13.77,-44.56,;15.11,-45.33,;16.45,-44.56,;17.78,-45.33,;19.11,-44.56,;19.27,-43.02,;20.78,-42.71,;21.55,-44.04,;23.08,-44.03,;23.86,-45.37,;25.4,-45.36,;26.16,-46.7,;27.7,-46.69,;28.47,-45.36,;27.7,-44.03,;26.15,-44.02,;24.62,-46.69,;23.84,-48.02,;20.51,-45.18,;17.78,-46.87,;19.11,-47.64,;16.45,-47.64,;15.11,-46.87,)|

BDBM50466239

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(2.65,-38.86,;3.99,-38.09,;5.32,-38.86,;6.65,-38.09,;7.99,-38.86,;9.32,-38.09,;10.65,-38.86,;11.99,-38.09,;11.99,-36.55,;10.65,-35.78,;9.32,-36.55,;13.32,-35.78,;14.65,-36.55,;15.99,-35.78,;17.32,-36.55,;18.66,-35.78,;18.81,-34.24,;20.33,-33.93,;21.1,-35.26,;22.63,-35.25,;23.4,-36.58,;24.94,-36.58,;25.85,-35.32,;27.31,-35.79,;27.32,-37.33,;25.85,-37.81,;20.06,-36.4,;17.32,-38.09,;18.66,-38.86,;15.99,-38.86,;14.65,-38.09,)|

BDBM50466240

COCCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:9.12,wD:6.5,(2.35,-31.12,;3.68,-31.9,;3.67,-33.44,;5.01,-34.21,;5,-35.75,;6.33,-36.53,;7.67,-35.76,;9,-36.54,;10.34,-35.77,;10.33,-34.24,;9,-33.46,;7.67,-34.22,;11.67,-33.47,;13,-34.24,;14.33,-33.47,;15.67,-34.23,;17,-33.46,;17.05,-31.92,;18.52,-31.48,;19.39,-32.76,;20.93,-32.81,;21.66,-34.17,;23.2,-34.22,;23.92,-35.58,;25.45,-35.64,;26.27,-34.34,;25.55,-32.97,;24,-32.92,;18.45,-33.98,;15.67,-35.78,;17.01,-36.55,;14.33,-36.55,;13,-35.78,)|

BDBM50466241

Fc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1

BDBM50466242

COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(C)cn1 |r,wU:8.11,wD:5.4,(60.24,-38.24,;60.24,-39.78,;61.57,-40.56,;61.56,-42.1,;62.89,-42.87,;64.23,-42.11,;65.56,-42.88,;66.91,-42.12,;66.9,-40.58,;65.57,-39.8,;64.24,-40.57,;68.23,-39.81,;69.57,-40.58,;70.89,-39.81,;72.23,-40.58,;73.56,-39.8,;73.61,-38.26,;75.09,-37.83,;75.96,-39.11,;77.49,-39.16,;78.22,-40.52,;79.76,-40.57,;80.48,-41.93,;82.01,-41.98,;82.83,-40.68,;82.11,-39.32,;80.57,-39.26,;75.01,-40.32,;72.23,-42.13,;73.57,-42.89,;70.9,-42.9,;69.56,-42.13,)|

BDBM2579

C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC

BDBM50363196

CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2 |t:3|

BDBM50538101

Cc1ccccc1Nc1nc(Nc2cccnc2)ncc1Cl

BDBM50538102

Cc1ccccc1Nc1nc(NC2CC2)ncc1Cl

BDBM50538103

Cc1ccccc1Nc1nc(NC2CCCCC2)ncc1Cl

BDBM50538104

Cc1ccccc1Nc1nc(Nc2ccccc2)ncc1Cl

BDBM50538105

Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1

BDBM50538106

Cc1ccccc1Nc1nc(NCc2ccccc2)ncc1Cl

BDBM50538107

Cc1ccccc1Nc1nc(NCCc2ccccc2)ncc1Cl

BDBM50538108

Cc1ccccc1Nc1nc(NCc2ccco2)ncc1Cl

BDBM6309

CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C

BDBM126500

COC[C@@H](C)N[C@H]1CC[C@@H](CC1)Nc1cc(c(Cl)cn1)-c1cccc(NCC2(CCOCC2)C#N)n1 |r,wU:9.12,wD:6.5,3.3,(7.56,1.68,;6.23,2.45,;4.9,1.68,;3.56,2.45,;3.56,3.99,;2.23,1.68,;.89,2.45,;.89,3.99,;-.44,4.76,;-1.77,3.99,;-1.77,2.45,;-.44,1.68,;-3.11,4.76,;-4.44,3.99,;-4.44,2.45,;-5.77,1.68,;-7.11,2.45,;-8.44,1.68,;-7.11,3.99,;-5.77,4.76,;-5.77,.14,;-7.11,-.63,;-7.11,-2.17,;-5.77,-2.94,;-4.44,-2.17,;-3.11,-2.94,;-1.77,-2.17,;-.44,-2.94,;-.44,-4.48,;.89,-5.25,;2.23,-4.48,;2.23,-2.94,;.89,-2.17,;-.44,-1.4,;-.44,.14,;-4.44,-.63,)|

BDBM50110183

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1

BDBM50538109

Cc1ccccc1Nc1nc(Nc2ccccn2)ncc1Cl

BDBM50538110

Cc1ccccc1Nc1nc(Nc2cc(Cl)ccn2)ncc1Cl

BDBM50538111

Cc1ccccc1Nc1nc(Nc2ccncc2)ncc1Cl

BDBM50538112

COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)ccn1

BDBM50538113

Cc1ccccc1Nc1nc(NCc2ccncc2)ncc1Cl

BDBM50538114

Cc1ccccc1Nc1nc(NCCc2ccccn2)ncc1Cl

BDBM50538115

Cc1ccccc1Nc1nc(NCCc2cccnc2)ncc1Cl

BDBM50538116

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)nc1

BDBM50538117

CCN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)nc1

BDBM50538118

Cc1ccccc1Nc1nc(Nc2ccc(cn2)N2CCNCC2)ncc1Cl

BDBM50538119

Cc1ccccc1Nc1nc(Nc2ccc(cn2)N2CCOCC2)ncc1Cl

BDBM50538120

Cc1ccccc1Nc1nc(Nc2ccc(cn2)N2CCCCC2)ncc1Cl

BDBM50538121

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1

BDBM50538122

CCN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1

BDBM50538123

Cc1ccccc1Nc1nc(Nc2ccc(cc2)N2CCN(CC2)C(=O)OC(C)(C)C)ncc1Cl

BDBM50538124

Cc1ccccc1Nc1nc(Nc2ccc(cc2)N2CCOCC2)ncc1Cl

BDBM50538125

Cc1ccccc1Nc1nc(Nc2ccc(cc2)N2CCCCC2)ncc1Cl

BDBM50538126

CN1CCCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1

BDBM50538127

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)nc1

BDBM50538128

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCc3ccccc3)n2)nc1

BDBM50538129

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCc3ccc(cc3)C(F)(F)F)n2)nc1

BDBM50538130

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCc3ccc(C)cc3)n2)nc1

BDBM50538131

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCc3ccc(F)cc3)n2)nc1

BDBM50538132

COc1ccc(CNc2nc(Nc3ccc(cn3)N3CCN(C)CC3)ncc2Cl)cc1

BDBM50538133

COc1cccc(CNc2nc(Nc3ccc(cn3)N3CCN(C)CC3)ncc2Cl)c1

BDBM50538134

COc1ccccc1CNc1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1Cl

BDBM50538135

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCCc3ccccc3)n2)nc1

BDBM50538136

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCCc3ccc(F)cc3)n2)nc1

BDBM50538137

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCCc3ccccc3F)n2)nc1

BDBM50538138

COc1ccc(CCNc2nc(Nc3ccc(cn3)N3CCN(C)CC3)ncc2Cl)cc1

BDBM50538139

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCc3ccco3)n2)nc1

BDBM50538140

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccc(C)cc3)n2)nc1

BDBM50538141

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(C)c3)n2)nc1

BDBM50538142

CCc1ccc(Nc2nc(Nc3ccc(cn3)N3CCN(C)CC3)ncc2Cl)cc1

BDBM50538143

CC(C)c1ccc(Nc2nc(Nc3ccc(cn3)N3CCN(C)CC3)ncc2Cl)cc1

BDBM50538144

CC(C)c1cccc(Nc2nc(Nc3ccc(cn3)N3CCN(C)CC3)ncc2Cl)c1

BDBM50538145

CC(C)c1ccccc1Nc1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1Cl

BDBM50538146

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccc(cc3)C(C)(C)C)n2)nc1

BDBM50538147

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3c(C)cc(C)cc3C)n2)nc1

BDBM50538148

COc1ccc(Nc2nc(Nc3ccc(cn3)N3CCN(C)CC3)ncc2Cl)cc1

BDBM50538149

COc1cccc(Nc2nc(Nc3ccc(cn3)N3CCN(C)CC3)ncc2Cl)c1

BDBM50538150

CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(NC(C)=O)c3)n2)nc1

BDBM50564790

CC(=O)c1c(C)c2ccc(Nc3nccc(n3)-c3cccnc3)cc2oc1=O

BDBM8131

CC(C)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1

BDBM50650174

Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[N+](C)([O-])C[C@H]3O)c2o1

BDBM50650175

C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4)oc23)[C@H](O)C1

BDBM50650176

C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1

BDBM50650177

C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Br)oc23)[C@H](O)C1

BDBM50650178

C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1

BDBM50650179

C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1

BDBM50650180

C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1

BDBM50650181

C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1

BDBM50650182

COc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O

BDBM50263013

CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(\C=C\c1c(Cl)cccc1Cl)cc2=O |r|

BDBM50652793

Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12

BDBM50503287

CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r|

BDBM130909

C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC

BDBM50433369

c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)[N+](=O)[O-]

BDBM50135286

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