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1093 SMILES Strings for 5-hydroxytryptamine receptor 3A

Compound NameSMILES String
BDBM7460 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
BDBM10755 NCCc1c[nH]c2ccc(O)cc12
BDBM21280 Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2[C@@]3(C)CCC(C3)C2(C)C)cc1 |r,TLB:21:22:28:26.25|
BDBM26739 NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
BDBM26390 CN1CCN(CC1)c1cc(nc(N)n1)-c1ccccc1
BDBM221679 FC(F)Cn1cc(C(=O)NC2CC3COCC(C2)N3)c2ccccc12 |TLB:9:10:18:13.15.14|
BDBM29525 Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
BDBM29135 NCCc1ccc(O)cc1
BDBM34142 CCc1[nH]c2ccc(OC)cc2c1CCN(C)C
BDBM36022 [NH3+]CC(O)c1ccc(O)cc1
BDBM56655 C(Sc1ncnc2sccc12)c1ccccc1
BDBM82561 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1 |r|
BDBM82273 COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
BDBM82505 CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3OCCOc23)CC1
BDBM81956 CN1CCN(CC1)c1nc2ccccc2c(=O)[nH]1
BDBM81790 CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC
BDBM86194 NC(CS(O)=O)C(O)=O
BDBM86441 CCc1cc2c(ccc3cnn(CC(C)N)c23)o1
BDBM86195 CSCCC(N)C(O)=O
BDBM86196 N[C@H](CCS(O)(=O)=O)C(O)=O |r|
BDBM86197 N[C@H](CCS(O)=O)C(O)=O |r|
BDBM86198 N[C@H]1CCSC1=O |r|
BDBM86199 NC(CSSCC(N)C(O)=O)C(O)=O
BDBM86201 N[C@@H](CCS(O)=O)C(O)=O |r|
BDBM86202 NC(CCS)C(O)=O
BDBM86203 NC(CS)C(O)=O
BDBM86205 N[C@@H]1CCSC1=O |r|
BDBM86036 OCC1OC(Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)C(O)C(O)C1O
BDBM86038 Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2OCCOc12
BDBM86057 CC(CN(C)C)CN1c2ccccc2Sc2ccc(cc12)C#N
BDBM85026 CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1
BDBM84978 C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
BDBM84979 OCC1OC(O)C(Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)C(O)C1O
BDBM85330 Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
BDBM85473 NC(CS(O)(=O)=O)C(O)=O
BDBM85672 O=C(NCCCCN1C[C@@H]2COc3ccc(cc3[C@H]2C1)C#N)c1ccc(cc1)-c1ccccc1 |r|
BDBM85818 CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12
BDBM93624 Cc1nc[nH]c1CN1CCc2c(C1=O)c1ccccc1n2C
BDBM92414 Nc1nc(SCc2cccc3ccccc23)c2[nH]cnc2n1
BDBM92415 C(Sc1ncnc2nc[nH]c12)c1cccc2ccccc12
BDBM92416 Clc1ccccc1CSc1ncnc2nc[nH]c12
BDBM92417 C(Sc1ncnc2nc[nH]c12)c1ccc2OCOc2c1
BDBM92418 C(Sc1ncnc2nc[nH]c12)c1ccccc1
BDBM92419 Nc1ncnc2nc(SCc3ccccc3Cl)[nH]c12
BDBM92420 Cc1ccccc1CSc1nc2nc[nH]c2c(=O)[nH]1
BDBM92421 CSc1ncnc2nc[nH]c12
BDBM92422 CN(C)c1ncnc2nc[nH]c12
BDBM92423 Cc1ncnc2nc[nH]c12
BDBM92424 Fc1ccccc1CSc1ncnc2sc3CCCCc3c12
BDBM92425 C(Sc1ncnc2sc3CCCCc3c12)c1ccccc1
BDBM92427 C(Sc1ncnc2scc(-c3ccccc3)c12)c1ccccc1
BDBM92428 Cc1sc2ncnc(SCc3c(Cl)cccc3Cl)c2c1C
BDBM92426 C(Sc1ncnc2sc3CCCc3c12)c1ccccc1
BDBM92429 Cc1sc2ncnc(SCc3ccc(C)cc3)c2c1C
BDBM92430 Cc1cc2c(NCc3ccccc3)ncnc2s1
BDBM92431 Cc1nc(SCc2ccccc2)c2cc(sc2n1)-c1ccccc1
BDBM92433 O=Cc1ccc(Oc2ncnc3sc(cc23)-c2ccccc2)cc1
BDBM92432 CC(=O)CSc1ncnc2sc(cc12)-c1ccccc1
BDBM92434 CNc1ncnc2sc(C)c(C)c12
BDBM92435 CSc1ncnc2sc(C)cc12
BDBM92436 CCOc1ccc(CSc2ncnc(SCc3ccc(OCC)cc3)c2N)cc1
BDBM92437 CC(=O)c1c(N)nc(nc1SCc1ccccc1)-c1ccccc1
BDBM92438 Fc1ccccc1CSc1ncnc2c3ccccc3oc12
BDBM92439 CN(C)c1ccnc2sc3c(SCc4ccc(Cl)cc4)ncnc3c12
BDBM92440 Cc1cc(C)c2c(n1)sc1c(SCc3ccccc3)nc(C)nc21
BDBM99923 CN1CC2CCCC1CC(C2)N1Cc2cn(C)c3cccc(C1=O)c23 |TLB:0:1:6.4.5:10.8.9,THB:11:9:1.2:6.4.5|
BDBM99924 Clc1ccc(cc1)-n1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wU:12.12,(2.52,-7.83,;2.12,-6.35,;.63,-5.95,;.23,-4.46,;1.32,-3.37,;2.81,-3.77,;3.21,-5.26,;.92,-1.88,;1.82,-.49,;.79,.9,;.79,2.44,;-.54,3.21,;-.54,4.75,;-1.87,5.52,;-1.87,7.06,;-.54,7.83,;.79,7.06,;.79,5.52,;-.81,5.52,;-.04,6.8,;-1.87,2.44,;-3.21,3.21,;-1.87,.9,;-3.21,.13,;-3.21,-1.41,;-1.87,-2.18,;-.54,-1.41,;-.54,.13,)|
BDBM99925 COc1ccc(cc1)-n1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wU:13.13,(3.61,-8.03,;2.12,-7.63,;1.72,-6.15,;.23,-5.75,;-.17,-4.26,;.92,-3.17,;2.41,-3.57,;2.81,-5.06,;.53,-1.68,;1.42,-.29,;.39,1.1,;.39,2.64,;-.94,3.41,;-.94,4.95,;-2.27,5.72,;-2.27,7.26,;-.94,8.03,;.39,7.26,;.39,5.72,;-1.2,5.72,;-.43,7,;-2.27,2.64,;-3.61,3.41,;-2.27,1.1,;-3.61,.33,;-3.61,-1.21,;-2.27,-1.98,;-.94,-1.21,;-.94,.33,)|
BDBM99926 Brc1cc2[nH][nH]c3cn([C@H]4CN5CCC4CC5)c(=O)c(c1)c23 |r,wU:9.8,(-3.18,-5.01,;-1.85,-4.23,;-.51,-5,;.82,-4.23,;2.29,-4.71,;3.18,-3.32,;2.16,-1.92,;2.16,-.38,;.82,.39,;.82,1.93,;-.51,2.7,;-.51,4.24,;.82,5.01,;2.16,4.24,;2.16,2.7,;.56,2.7,;1.33,3.97,;-.51,-.38,;-1.85,.39,;-.51,-1.92,;-1.85,-2.69,;.82,-2.69,)|
BDBM99927 CN1C2CCCC1CC(C2)n1cc2[nH]n(C)c3cccc(c23)c1=O |TLB:0:1:7.8.9:3.5.4,THB:10:8:1:3.5.4|
BDBM99928 O=C1N(CCc2n[nH]c3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:14.16,(-2.66,-.09,;-1.17,-.49,;-.45,.87,;1.04,1.16,;2.28,.16,;2.33,-1.46,;3.53,-2.43,;2.98,-3.87,;1.44,-3.79,;.35,-4.87,;-1.14,-4.48,;-1.54,-2.99,;-.45,-1.9,;1.04,-2.3,;-1.22,2.21,;-2.76,2.21,;-3.53,3.54,;-2.76,4.87,;-1.22,4.87,;-.45,3.54,;-1.8,2.82,;-2.19,4.31,)|
BDBM99929 Cn1nc2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:7.6,(2.58,-5.62,;1.81,-4.28,;2.71,-3.04,;1.81,-1.79,;2.23,-.23,;1.36,1.04,;-.18,1.15,;-.57,2.64,;-2.06,3.04,;-2.46,4.53,;-1.37,5.62,;.12,5.22,;.52,3.73,;-.97,3.39,;-.97,4.93,;-1.22,.03,;-2.71,.42,;-.99,-1.5,;-2.33,-2.27,;-2.33,-3.81,;-.99,-4.58,;.34,-3.81,;.34,-2.27,)|
BDBM99930 CCn1nc2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:8.7,(3.2,-5.89,;1.71,-5.49,;1.31,-4.01,;2.22,-2.76,;1.31,-1.52,;1.74,.04,;.87,1.32,;-.67,1.43,;-1.06,2.92,;-2.55,3.32,;-2.95,4.8,;-1.86,5.89,;-.37,5.49,;.02,4.01,;-1.46,3.66,;-1.46,5.2,;-1.71,.3,;-3.2,.7,;-1.48,-1.22,;-2.82,-1.99,;-2.82,-3.53,;-1.48,-4.3,;-.15,-3.53,;-.15,-1.99,)|
BDBM99931 CC(C)n1nc2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:9.8,(3.2,-5.55,;1.71,-5.15,;.62,-6.24,;1.31,-3.66,;2.22,-2.42,;1.31,-1.17,;1.74,.39,;.87,1.66,;-.67,1.78,;-1.06,3.26,;-2.55,3.66,;-2.95,5.15,;-1.86,6.24,;-.37,5.84,;.02,4.35,;-1.46,4.01,;-1.46,5.55,;-1.71,.65,;-3.2,1.05,;-1.48,-.88,;-2.82,-1.65,;-2.82,-3.19,;-1.48,-3.96,;-.15,-3.19,;-.15,-1.65,)|
BDBM99932 O=C1N(CCc2nn(Cc3ccccc3)c3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:21.24,(-4.69,1.64,;-3.2,1.24,;-2.15,2.37,;-.62,2.26,;.25,.99,;-.17,-.57,;.73,-1.82,;-.17,-3.06,;.23,-4.55,;1.71,-4.95,;2.11,-6.44,;3.6,-6.84,;4.69,-5.75,;4.29,-4.26,;2.8,-3.86,;-1.64,-2.59,;-2.97,-3.36,;-4.3,-2.59,;-4.3,-1.05,;-2.97,-.28,;-1.64,-1.05,;-2.55,3.86,;-4.04,4.26,;-4.44,5.75,;-3.35,6.84,;-1.86,6.44,;-1.46,4.95,;-2.58,5.99,;-3.35,4.66,)|
BDBM99933 O=C1N(CCc2n[nH]c3cccc1c23)[C@H]1CN2CCC1CC2 |r,wU:14.16,(-2.71,-.1,;-1.22,-.49,;-.18,.63,;1.36,.52,;2.23,-.75,;1.81,-2.31,;2.71,-3.56,;1.81,-4.8,;.34,-4.33,;-.99,-5.1,;-2.33,-4.33,;-2.33,-2.79,;-.99,-2.02,;.34,-2.79,;-.57,2.12,;-2.06,2.52,;-2.46,4.01,;-1.37,5.1,;.12,4.7,;.52,3.21,;-.6,4.25,;-1.37,2.92,)|
BDBM99934 O=C1N(CCc2n[nH]c3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:14.16,(-7.62,1.93,;-6.13,1.53,;-5.09,2.66,;-3.55,2.55,;-2.68,1.27,;-3.11,-.28,;-2.2,-1.53,;-3.11,-2.78,;-4.57,-2.3,;-5.9,-3.07,;-7.24,-2.3,;-7.24,-.76,;-5.9,.01,;-4.57,-.76,;-5.48,4.15,;-6.97,4.55,;-7.37,6.04,;-6.28,7.12,;-4.79,6.73,;-4.4,5.24,;-5.88,4.89,;-5.88,6.43,)|
BDBM99935 Cn1cc2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:7.6,(2.58,-5.62,;1.81,-4.28,;2.71,-3.04,;1.81,-1.79,;2.23,-.23,;1.36,1.04,;-.18,1.15,;-.57,2.64,;-2.06,3.04,;-2.46,4.53,;-1.37,5.62,;.12,5.22,;.52,3.73,;-.97,3.39,;-.97,4.93,;-1.22,.03,;-2.71,.42,;-.99,-1.5,;-2.33,-2.27,;-2.33,-3.81,;-.99,-4.58,;.34,-3.81,;.34,-2.27,)|
BDBM99936 O=C1N(CCc2cn(Cc3ccccc3)c3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:21.24,(-4.69,1.64,;-3.2,1.24,;-2.15,2.37,;-.62,2.26,;.25,.99,;-.17,-.57,;.73,-1.82,;-.17,-3.06,;.23,-4.55,;1.71,-4.95,;2.11,-6.44,;3.6,-6.84,;4.69,-5.75,;4.29,-4.26,;2.8,-3.86,;-1.64,-2.59,;-2.97,-3.36,;-4.3,-2.59,;-4.3,-1.05,;-2.97,-.28,;-1.64,-1.05,;-2.55,3.86,;-4.04,4.26,;-4.44,5.75,;-3.35,6.84,;-1.86,6.44,;-1.46,4.95,;-2.95,4.61,;-2.95,6.15,)|
BDBM99937 O=C1N(CCc2c[nH]c3cccc1c23)[C@H]1CN2CCC1CC2 |r,wU:14.16,(-2.71,-.1,;-1.22,-.49,;-.18,.63,;1.36,.52,;2.23,-.75,;1.81,-2.31,;2.71,-3.56,;1.81,-4.8,;.34,-4.33,;-.99,-5.1,;-2.33,-4.33,;-2.33,-2.79,;-.99,-2.02,;.34,-2.79,;-.57,2.12,;-2.06,2.52,;-2.46,4.01,;-1.37,5.1,;.12,4.7,;.52,3.21,;-.97,2.87,;-.97,4.41,)|
BDBM99938 Cn1cc2CCN([C@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wU:7.6,(2.58,-5.62,;1.81,-4.28,;2.71,-3.04,;1.81,-1.79,;2.23,-.23,;1.36,1.04,;-.18,1.15,;-.57,2.64,;-2.06,3.04,;-2.46,4.53,;-1.37,5.62,;.12,5.22,;.52,3.73,;-.97,3.39,;-.97,4.93,;-1.22,.03,;-2.71,.42,;-.99,-1.5,;-2.33,-2.27,;-2.33,-3.81,;-.99,-4.58,;.34,-3.81,;.34,-2.27,)|
BDBM99939 O=C1N(CCc2cn(Cc3ccccc3)c3cccc1c23)[C@H]1CN2CCC1CC2 |r,wU:21.24,(-4.69,1.64,;-3.2,1.24,;-2.15,2.37,;-.62,2.26,;.25,.99,;-.17,-.57,;.73,-1.82,;-.17,-3.06,;.23,-4.55,;1.71,-4.95,;2.11,-6.44,;3.6,-6.84,;4.69,-5.75,;4.29,-4.26,;2.8,-3.86,;-1.64,-2.59,;-2.97,-3.36,;-4.3,-2.59,;-4.3,-1.05,;-2.97,-.28,;-1.64,-1.05,;-2.55,3.86,;-4.04,4.26,;-4.44,5.75,;-3.35,6.84,;-1.86,6.44,;-1.46,4.95,;-2.95,4.61,;-2.95,6.15,)|
BDBM99940 CN1C2CCCC1CC(C2)N1CCc2cn(C)c3cccc(C1=O)c23 |THB:0:1:3.4.5:7.8.9,10:8:3.4.5:1|
BDBM99941 CN1C2CCC1CC(C2)n1cc2[nH]n(C)c3cccc(c23)c1=O |THB:9:7:3.4:1|
BDBM99942 O=C1N(CCc2cn(c3cccc1c23)S(=O)(=O)c1ccccc1)[C@@H]1CN2CCC1CC2 |r,wD:23.26,(-.74,2.42,;.74,2.03,;1.79,3.15,;3.33,3.04,;4.19,1.77,;3.77,.21,;4.68,-1.04,;3.77,-2.28,;2.31,-1.81,;.97,-2.58,;-.36,-1.81,;-.36,-.27,;.97,.5,;2.31,-.27,;4.25,-3.75,;2.78,-4.22,;5.71,-3.27,;4.72,-5.21,;6.23,-5.53,;6.7,-7,;5.67,-8.14,;4.17,-7.82,;3.69,-6.36,;1.39,4.64,;-.1,5.04,;-.49,6.53,;.59,7.62,;2.08,7.22,;2.48,5.73,;.99,5.39,;.99,6.93,)|
BDBM50006614 Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2 |(29.18,-11.93,;29.8,-10.52,;28.89,-9.28,;29.53,-7.87,;31.06,-7.71,;31.96,-8.94,;31.33,-10.35,;33.42,-8.47,;34.76,-9.24,;36.09,-8.47,;36.1,-6.93,;34.75,-6.15,;33.43,-6.93,;31.96,-6.45,;32.28,-4.94,;30.81,-5.42,;37.43,-6.15,;38.63,-7.11,;40.13,-6.77,;40.8,-5.39,;40.13,-3.99,;38.63,-3.65,;37.43,-4.6,;38.72,-4.63,;39.36,-6.21,)|
BDBM50006613 Fc1cccc2-c3ccc(cc3S(=O)(=O)c12)N1CCN2CCC1CC2 |(1.16,-6.38,;2.07,-7.63,;1.43,-9.05,;2.34,-10.28,;3.87,-10.12,;4.51,-8.71,;5.96,-8.23,;7.3,-9.01,;8.63,-8.24,;8.64,-6.69,;7.3,-5.92,;5.97,-6.69,;4.51,-6.22,;4.82,-4.71,;3.36,-5.19,;3.6,-7.47,;9.98,-5.92,;11.17,-6.88,;12.67,-6.54,;13.34,-5.16,;12.67,-3.76,;11.18,-3.42,;9.98,-4.37,;11.27,-4.4,;11.9,-5.97,)|
BDBM50000483 CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM50000492 COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
BDBM125048 O=C(NCCc1ccccc1)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(2.63,,;3.4,1.33,;4.94,1.33,;5.71,,;7.25,,;8.02,-1.33,;7.25,-2.67,;8.02,-4,;9.56,-4,;10.33,-2.67,;9.56,-1.33,;2.63,2.67,;1.09,2.67,;.32,4,;-1.22,4,;-1.99,2.67,;-3.5,2.35,;-3.66,.82,;-2.25,.19,;-1.22,1.33,;.32,1.33,;-4.99,.05,;-4.99,-1.49,;-6.33,.82,;-7.66,.05,;-7.66,-1.49,;-8.99,-2.26,;-10.33,-1.49,;-10.33,.05,;-8.99,.82,;-8.22,-.52,;-9.71,-.92,)|
BDBM125049 O=C(Nc1cccc(c1)C#N)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(2.19,-.67,;2.96,.67,;4.5,.67,;5.27,-.67,;4.5,-2,;5.27,-3.33,;6.81,-3.33,;7.64,-2,;6.81,-.67,;9.18,-2,;10.72,-2,;2.19,2,;.65,2,;-.12,3.33,;-1.66,3.33,;-2.43,2,;-3.93,1.68,;-4.1,.15,;-2.69,-.48,;-1.66,.67,;-.12,.67,;-5.43,-.62,;-5.43,-2.16,;-6.76,.15,;-8.1,-.62,;-8.1,-2.16,;-9.43,-2.93,;-10.76,-2.16,;-10.76,-.62,;-9.43,.15,;-8.66,-1.18,;-10.15,-1.58,)|
BDBM125050 Fc1cccc(F)c1NC(=O)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(9.17,.67,;8.4,-.67,;9.17,-2,;8.4,-3.33,;6.86,-3.33,;6.09,-2,;4.55,-2,;6.86,-.67,;6.09,.67,;4.55,.67,;3.78,-.67,;3.78,2,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;1.47,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.07,-1.18,;-8.56,-1.58,)|
BDBM125051 COc1cccc(NC(=O)Nc2ccc3cc(sc3c2)C(=O)N[C@H]2CN3CCC2CC3)c1 |r,wU:23.24,(10.33,-3.33,;9.56,-2,;8.02,-2,;7.25,-3.33,;5.71,-3.33,;4.94,-2,;5.71,-.67,;4.94,.67,;3.4,.67,;2.63,-.67,;2.63,2,;1.09,2,;.32,3.33,;-1.22,3.33,;-1.99,2,;-3.5,1.68,;-3.66,.15,;-2.25,-.48,;-1.22,.67,;.32,.67,;-4.99,-.62,;-4.99,-2.16,;-6.33,.15,;-7.66,-.62,;-7.66,-2.16,;-8.99,-2.93,;-10.33,-2.16,;-10.33,-.62,;-8.99,.15,;-8.22,-1.18,;-9.71,-1.58,;7.25,-.67,)|
BDBM125052 O=C(Nc1ccccc1)Nc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:22.24,(4.55,.67,;3.78,-.67,;4.55,-2,;6.09,-2,;6.86,-.67,;8.4,-.67,;9.17,-2,;8.4,-3.33,;6.86,-3.33,;2.24,-.67,;1.47,.67,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.12,-1.2,;-8.61,-1.6,)|
BDBM50001859 O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
BDBM50005835 CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
BDBM50005833 COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
BDBM50007872 CCn1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:12:13:20:16.17|
BDBM50007170 COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1 |TLB:26:25:28:20.21.22,26:21:28:27.25.24|
BDBM50013039 NC(=N)NCc1nc(cs1)-c1c[nH]c2ccccc12
BDBM50013043 Cc1nc[nH]c1Cc1nc(cs1)-c1c[nH]c2ccccc12
BDBM50010588 CNC(C)Cc1ccc2OCOc2c1
BDBM50014406 Cc1[nH]c2ccc(O)cc2c1CCN
BDBM50014407 C1CN(CCN1)c1ccc2ccccc2n1
BDBM50014210 CC(N)Cc1c[nH]c2ccccc12
BDBM50014154 Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1
BDBM50014156 COc1ccccc1-c1csc(Cc2[nH]cnc2C)n1
BDBM50014159 Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1F
BDBM50014164 Cc1nc[nH]c1Cc1nc(cs1)-c1cccc2cccnc12
BDBM160711 Cc1cn2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:7.6,(2.64,-5.58,;2.16,-4.12,;3.03,-2.83,;2.12,-1.59,;2.55,.21,;1.59,1.41,;.05,1.41,;-.72,2.75,;-2.26,2.75,;-3.03,4.08,;-2.26,5.41,;-.72,5.41,;.05,4.08,;-1.28,3.31,;-1.7,4.85,;-.91,.21,;-2.4,.61,;-.67,-1.29,;-2.01,-2.06,;-2.01,-3.6,;-.68,-4.37,;.66,-3.6,;.66,-2.06,)|
BDBM50014946 COc1ccc2[nH]c(C)c(CCN)c2c1
BDBM160712 O=C1N(CCCn2ccc3cccc1c23)[C@H]1CN2CCC1CC2 |r,wU:15.17,(-2.39,-.06,;-.9,-.46,;-.31,.96,;1.11,1.55,;2.53,.96,;3.12,-.46,;2.49,-2.18,;3.39,-3.42,;2.49,-4.67,;1.02,-4.19,;-.31,-4.96,;-1.65,-4.19,;-1.65,-2.65,;-.31,-1.88,;1.02,-2.65,;-1.08,2.3,;-2.62,2.3,;-3.39,3.63,;-2.62,4.96,;-1.08,4.96,;-.31,3.63,;-1.65,2.86,;-2.06,4.4,)|
BDBM160713 O=C1N(CCCn2ccc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:15.17,(-2.39,-.06,;-.9,-.46,;-.31,.96,;1.11,1.55,;2.53,.96,;3.12,-.46,;2.49,-2.18,;3.39,-3.42,;2.49,-4.67,;1.02,-4.19,;-.31,-4.96,;-1.65,-4.19,;-1.65,-2.65,;-.31,-1.88,;1.02,-2.65,;-1.08,2.3,;-2.62,2.3,;-3.39,3.63,;-2.62,4.96,;-1.08,4.96,;-.31,3.63,;-1.65,2.86,;-2.06,4.4,)|
BDBM160714 Fc1cc2C(=O)N(CCn3ncc(c1)c23)C1CN2CCC1CC2 |(-3.19,-5.12,;-1.85,-4.35,;-1.85,-2.81,;-.52,-2.04,;-.75,-.54,;-2.24,-.14,;.21,.66,;1.75,.66,;2.71,-.54,;2.28,-2.34,;3.19,-3.58,;2.28,-4.83,;.82,-4.35,;-.52,-5.12,;.82,-2.81,;-.19,2.15,;-1.68,2.55,;-2.08,4.04,;-.99,5.12,;.5,4.73,;.9,3.24,;-.59,2.84,;-.59,4.43,)|
BDBM160715 OCc1cc2C(=O)N(CCn3ncc(c1)c23)C1CN2CCC1CC2 |(-3.24,-5.93,;-3.24,-4.39,;-1.91,-3.62,;-1.85,-2.04,;-.52,-1.27,;-.75,.23,;-2.24,.63,;.21,1.43,;1.75,1.43,;2.71,.23,;2.28,-1.57,;3.19,-2.81,;2.28,-4.06,;.82,-3.58,;-.52,-4.36,;.82,-2.04,;-.19,2.92,;-1.68,3.32,;-2.08,4.8,;-.99,5.89,;.5,5.5,;.9,4.01,;-.59,3.61,;-.59,5.2,)|
BDBM160716 Cc1cc2C(=O)N(CCn3ncc(c1)c23)C1CN2CCC1CC2 |(-3.26,-5.15,;-1.99,-4.28,;-2.05,-2.71,;-.78,-1.84,;-1.12,-.34,;-2.46,.43,;-.16,.87,;1.38,.87,;2.34,-.34,;1.99,-1.84,;3.03,-3.1,;2.22,-4.41,;.72,-4.04,;-.55,-4.91,;.61,-2.51,;-.56,2.35,;-2.05,2.75,;-2.45,4.24,;-1.36,5.33,;.13,4.93,;.53,3.44,;-.96,3.1,;-.96,4.64,)|
BDBM160717 Oc1cc2C(=O)N(CCn3ncc(c1)c23)C1CN2CCC1CC2 |(-3.03,-5.33,;-1.94,-4.24,;-2.05,-2.71,;-.78,-1.84,;-1.12,-.34,;-2.46,.43,;-.16,.87,;1.38,.87,;2.34,-.34,;1.99,-1.84,;3.03,-3.1,;2.22,-4.41,;.72,-4.04,;-.55,-4.91,;.61,-2.51,;-.56,2.35,;-2.05,2.75,;-2.45,4.24,;-1.36,5.33,;.13,4.93,;.53,3.44,;-.96,3.1,;-.96,4.64,)|
BDBM160718 O=C1N(CCn2cnc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:14.16,(-2.7,-.09,;-1.21,-.49,;-.15,.63,;1.38,.5,;2.24,-.78,;1.77,-2.24,;2.7,-3.59,;1.78,-4.82,;.32,-4.33,;-1.02,-5.09,;-2.35,-4.31,;-2.33,-2.77,;-.99,-2.01,;.33,-2.8,;-.55,2.12,;-2.04,2.52,;-2.44,4,;-1.35,5.09,;.14,4.69,;.54,3.21,;-1.35,2.92,;-.95,4.4,)|
BDBM50022784 CNCCC(Oc1ccccc1C)c1ccccc1
BDBM160722 CCc1nc2cccc3C(=O)N(CCn1c23)[C@@H]1CN2CCC1CC2 |r,wD:16.18,(3.85,-4.92,;3.08,-3.59,;1.54,-3.59,;.63,-4.82,;-.83,-4.33,;-2.17,-5.09,;-3.5,-4.31,;-3.49,-2.77,;-2.15,-2.01,;-2.36,-.49,;-3.85,-.09,;-1.31,.63,;.23,.5,;1.08,-.78,;.62,-2.24,;-.82,-2.8,;-1.71,2.12,;-3.19,2.52,;-3.59,4,;-2.5,5.09,;-1.02,4.69,;-.62,3.21,;-2.5,2.92,;-2.1,4.4,)|
BDBM50034043 COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O
BDBM50033447 Cc1ccccc1N1CCN(CC1)C(=O)COc1ccc2[nH]cc(CCN)c2c1
BDBM50031475 COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2 |wU:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
BDBM50035398 CN1CCC[C@H]1c1cc(C)no1 |r|
BDBM50053608 [#7]\[#6](-[#7])=[#7]\c1cccc(Cl)c1
BDBM50053631 CN1CCN(CC1)c1ccc2ccccc2n1
BDBM50056419 COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
BDBM50056401 CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
BDBM50056415 COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCCCC1
BDBM50060437 Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
BDBM50060682 CN1CCN(CC1)c1cnc2ccccc2n1
BDBM50078561 CCS(=O)(=O)Nc1cccc(c1)N1CCN(CCCCn2c(O)c3CCCn3c2=O)CC1
BDBM50079939 COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
BDBM50094968 CN1CCN=C1Cc1cccnc1 |c:4|
BDBM160726 O=C1N(CCn2c(nc3cccc1c23)-c1ccccc1)[C@@H]1CN2CCC1CC2 |r,wD:20.23,(-5.01,-.09,;-3.52,-.49,;-2.46,.63,;-.93,.5,;-.07,-.78,;-.54,-2.24,;.39,-3.59,;-.53,-4.82,;-1.99,-4.33,;-3.33,-5.09,;-4.66,-4.31,;-4.64,-2.77,;-3.3,-2.01,;-1.98,-2.8,;1.93,-3.59,;2.7,-4.92,;4.24,-4.92,;5.01,-3.59,;4.24,-2.25,;2.7,-2.25,;-2.86,2.12,;-4.35,2.52,;-4.75,4,;-3.66,5.09,;-2.17,4.69,;-1.77,3.21,;-3.66,2.92,;-3.26,4.4,)|
BDBM160728 Clc1ccccc1-c1nc2cccc3C(=O)N(CCn1c23)[C@@H]1CN2CCC1CC2 |r,wD:21.24,(1.93,-5.67,;2.7,-4.34,;4.24,-4.34,;5.01,-3.01,;4.24,-1.67,;2.7,-1.67,;1.93,-3.01,;.39,-3.01,;-.53,-4.24,;-1.99,-3.76,;-3.33,-4.51,;-4.66,-3.73,;-4.64,-2.19,;-3.3,-1.43,;-3.52,.09,;-5.01,.49,;-2.46,1.21,;-.93,1.08,;-.07,-.2,;-.54,-1.67,;-1.98,-2.22,;-2.86,2.7,;-4.35,3.1,;-4.75,4.58,;-3.66,5.67,;-2.17,5.27,;-1.77,3.79,;-3.66,3.5,;-3.26,4.98,)|
BDBM160730 OCc1ccc(Cn2cc3CCN(CC45CCN(CC4)CC5)C(=O)c4cccc2c34)cc1
BDBM160731 O=C1N(CC23CCN(CC2)CC3)CCc2c[nH]c3cccc1c23
BDBM160732 O=C1N(CC23CCN(CC2)CC3)Cc2n[nH]c3cccc1c23
BDBM50103074 C=CCn1c(nc2ccccc12)N1CCNCC1
BDBM50103077 C1CN(CCN1)c1nc2ccccc2[nH]1
BDBM50103069 Fc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
BDBM50103070 COc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
BDBM50103071 C(Cc1ccccc1)Cn1c(nc2ccccc12)N1CCNCC1
BDBM50103072 C(c1ccccc1)n1c(nc2ccccc12)N1CCNCC1
BDBM50103073 C(Cn1c(nc2ccccc12)N1CCNCC1)c1ccccc1
BDBM50103075 Cc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
BDBM50103076 C(c1ccc2ccccc2c1)n1c(nc2ccccc12)N1CCNCC1
BDBM50110300 C(COc1ccc(CCNc2c3CCCCc3nc3ccccc23)cc1)CN1CCCCC1
BDBM50108659 COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
BDBM50108392 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
BDBM50108653 COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
BDBM50108654 COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
BDBM160734 O=C1N(CC23CCN(CC2)CC3)CCn2ncc3cccc1c23
BDBM160735 O=C1N(CC2CN3CCC2CC3)CCc2n[nH]c3cccc1c23 |(-2.9,-.44,;-1.41,-.84,;-.37,.29,;-.76,1.78,;.32,2.87,;1.81,2.47,;2.9,3.56,;2.5,5.04,;1.01,5.44,;-.07,4.35,;1.47,4.35,;1.61,3.49,;1.18,.28,;2.04,-1.1,;1.61,-2.66,;2.52,-3.9,;1.61,-5.15,;.15,-4.67,;-1.18,-5.44,;-2.52,-4.67,;-2.52,-3.13,;-1.18,-2.36,;.15,-3.13,)|
BDBM160733 O=C1N(CC2CN3CCC2CC3)Cc2n[nH]c3cccc1c23 |(-3.17,.09,;-1.83,-.68,;-.5,.09,;-.5,1.63,;.59,2.72,;2.08,2.32,;3.17,3.41,;2.77,4.9,;1.28,5.3,;.19,4.21,;1.73,4.21,;1.47,3.17,;1.01,-.62,;.96,-2.37,;1.87,-3.76,;.97,-5,;-.5,-4.53,;-1.83,-5.3,;-3.17,-4.53,;-3.17,-2.99,;-1.83,-2.22,;-.5,-2.99,)|
BDBM50115644 CN1CCN2C(C1)c1ccccc1Cc1cccnc21
BDBM50122411 COc1cccc(CN2CCN(CC2)C2CCC(O)(CC2)c2ccc3OCOc3c2)c1 |(19.14,-2.99,;18.39,-4.34,;16.85,-4.34,;16.08,-5.68,;14.54,-5.68,;13.77,-4.35,;14.54,-3.02,;13.77,-1.69,;12.23,-1.69,;11.46,-3.02,;9.92,-3.02,;9.15,-1.69,;9.92,-.36,;11.46,-.36,;7.61,-1.69,;6.63,-.89,;4.79,-.89,;4.53,.65,;4.93,2.14,;5.58,-.17,;7.35,-.15,;2.99,.65,;2.22,-.66,;.68,-.66,;-.07,.69,;-1.58,1.02,;-1.73,2.54,;-.32,3.17,;.71,2.01,;2.24,2,;16.08,-3.02,)|
BDBM50122871 Nc1cc2OCCOCCN3CCC(CC3)NC(=O)c2cc1Cl |(-1.23,-5.96,;.1,-5.19,;1.43,-5.96,;2.77,-5.19,;4.1,-5.96,;4.1,-7.49,;5.33,-8.36,;7.24,-7.78,;8.8,-8.71,;10.27,-7.82,;10.27,-5.68,;9.34,-4.92,;8.29,-2.86,;6.75,-2.86,;7.89,-3.75,;8.59,-5.56,;5.43,-3.63,;4.08,-2.87,;4.08,-1.33,;2.77,-3.64,;1.43,-2.87,;.1,-3.65,;-1.23,-2.88,)|
BDBM50122872 COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(N)c2CCOc12
BDBM50129952 Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1 |(13.25,-26.01,;14.59,-25.24,;14.59,-23.7,;15.92,-22.93,;17.26,-23.7,;17.26,-25.24,;15.93,-26.01,;18.58,-22.93,;19.91,-23.69,;21.23,-22.92,;22.57,-23.69,;21.22,-21.4,;22.56,-20.64,;23.88,-21.41,;22.55,-19.1,;21.22,-18.33,;21.22,-16.79,;19.9,-19.11,;18.57,-18.34,;17.23,-19.1,;15.9,-18.33,;15.9,-16.79,;17.23,-16.02,;18.57,-16.79,;19.91,-16.02,;14.57,-19.09,;14.56,-20.65,;13.21,-21.42,;13.21,-22.96,;11.87,-20.64,;11.88,-19.08,;10.54,-18.32,;9.21,-19.09,;7.87,-18.32,;9.21,-20.64,;10.54,-21.41,;10.54,-22.95,;13.22,-18.3,;19.9,-20.64,;18.58,-21.4,)|
BDBM50133229 CC(N)Cc1c[nH]c2ccc3OCCCc3c12
BDBM50133232 C[C@H](N)Cc1c[nH]c2ccc3OCCCc3c12
BDBM50132341 COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OCc1ccc(Br)cc1)c23
BDBM50160160 COc1cc2CCN(C)[C@H]3Cc4cc5OCOc5cc4-c(c1OC)c23
BDBM50158610 C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
BDBM50159165 COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
BDBM50027256 Fc1ccc(cc1)-c1cncc(CNC[C@H]2CCc3ccccc3O2)c1
BDBM50161758 Clc1cc2CCOc2c(c1)C(=O)N[C@H]1CN2CCC1CC2 |wD:13.14,(6.37,-10.17,;7.7,-9.41,;9.02,-10.21,;10.37,-9.5,;11.82,-10.05,;12.78,-8.84,;11.91,-7.55,;10.43,-7.97,;9.14,-7.15,;7.77,-7.86,;9.21,-5.61,;7.89,-4.79,;10.56,-4.88,;10.62,-3.34,;12,-2.64,;12.07,-1.08,;10.76,-.26,;9.37,-.98,;9.31,-2.54,;10.14,-1.35,;10.78,-1.99,)|
BDBM50161764 Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
BDBM50164447 NC(CCS(O)(=O)=O)C(O)=O
BDBM50166984 CN1CCN(CC1)c1nc2ccccc2c(C(=O)NCCCCCCCNc2c3CCCCc3nc3ccccc23)c1C
BDBM50171290 CCc1c(nn(c1-c1ccc(Br)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
BDBM50171235 Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1 |t:13|
BDBM50171236 COc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1 |t:10|
BDBM50173952 O=C(NC1CN2CCC1CC2)c1cc2ccccc2s1 |THB:2:3:9.10:7.6,(2.61,.02,;2.05,-1.43,;.52,-1.65,;-.44,-.43,;-.73,.98,;-2.08,1.59,;-2.02,3.23,;-1.56,2.11,;-1.82,.21,;-3.37,-.45,;-3.58,.93,;3.01,-2.63,;2.59,-4.13,;3.87,-4.99,;4.09,-6.52,;5.52,-7.09,;6.74,-6.13,;6.52,-4.6,;5.09,-4.03,;4.55,-2.58,)|
BDBM50190783 O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
BDBM50190785 O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
BDBM50190788 O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
BDBM50194925 COC(=O)c1c(c(c(N2CCNCC2)n1C)-c1ccncc1)-c1ccc(F)cc1
BDBM50196465 Clc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCN2CCCCC2)cc1
BDBM50196466 CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O
BDBM50196469 Fc1cccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCN2CCCCC2)c1
BDBM50196472 CC1CCCCN1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O
BDBM50196473 Fc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCN2CCCCC2)cc1
BDBM50196475 Clc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCCN2CCCCC2)cc1
BDBM50196478 Clc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCN2CCCC2)cc1
BDBM50196480 CCC1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O
BDBM50212239 COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
BDBM50217942 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
BDBM50220043 [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:8.7,24.26,c:55,t:23,TEB:7:8:13:16.15.11,25:24:37.42.41:39|
BDBM50220044 OC\C=C1\C[N+]2(Cc3ccc(cc3)[N+]([O-])=O)CCC3[C@@H]2C[C@@H]1\C1=C\N2[C@H]4[C@H]5[C@H]6C[C@H]7[C@@]4(CC[N+]7(Cc4ccc(cc4)[N+]([O-])=O)CC6=CCO[C@H]5N([C@H]31)c1ccccc1)c1ccccc21 |w:18.18,33.38,5.5,c:52,t:25,TEB:17:18:20:5.3.4,34:33:30.25.26:28,6:5:20:51.22.18|
BDBM50220045 C[N+](C)(CC=C)Cc1c2Cn3c(Cn2c2ccccc12)c(C[N+](C)(C)CC=C)c1ccccc31
BDBM50220046 C[N+](C)(C)Cc1c2Cn3c(Cn2c2ccccc12)c(C[N+](C)(C)C)c1ccccc31
BDBM50220047 Brc1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(Br)cc8)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:6.5,22.24,c:51,t:21,TEB:5:6:11:14.13.9,23:22:33.38.37:35|
BDBM50220048 CC(=O)OCC[N+]12CC[C@H]3[C@@H]1C[C@@H]1[C@@H]4[C@@H]3N([C@@H]3OCC=C5C[N+]6(CCOC(C)=O)CC[C@@]78[C@@H]6C[C@@H]5[C@@H]3[C@@H]7N([C@@H]4OCC=C1C2)c1ccccc81)c1ccccc1 |w:6.5,22.24,c:48,t:21,TEB:23:22:31.36.35:33,5:6:11:14.13.9|
BDBM50220049 C[N+]12CC[C@H]3[C@@H]1C[C@@H]1[C@@H]4[C@@H]3N([C@@H]3OCC=C5C[N+]6(C)CC[C@@]78[C@@H]6C[C@@H]5[C@@H]3[C@@H]7N([C@@H]4OCC=C1C2)c1ccccc81)c1ccccc1 |w:1.0,17.19,c:38,t:16,TEB:0:1:6:9.8.4,18:17:21.26.25:23|
BDBM50220050 C1C[N+]2(CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@H]1[C@H]5N([C@@H]1OCC=C2C[N+]3(CC[C@@]56[C@@H]3C[C@@H]2[C@@H]1[C@@H]5N4c1ccccc61)C1CCCC=C1)c1ccccc1)C1CCCC=C1 |w:22.26,38.49,50.63,2.2,c:53,67,t:4,23,TEB:23:22:25.30.29:27|
BDBM50220051 C[N+]12CC[C@H]3[C@@H]1C[C@@H](\C(C2)=C/CO)\C1=C\N2[C@H]4[C@H]5[C@H]6C[C@H]7[C@@]4(CC[N+]7(C)CC6=CCO[C@H]5N([C@H]31)c1ccccc1)c1ccccc21 |w:1.0,24.28,c:32,t:15,TEB:0:1:6:33.13.4,25:24:21.16.17:19|
BDBM50220052 OC\C=C1\C[N+]2(CC=C)CCC34[C@@H]2C[C@@H]1\C1=C\N2[C@H]5\C(=C/N([C@H]31)c1ccccc41)[C@H]1C[C@H]3[C@@]5(CC[N+]3(CC=C)C\C1=C\CO)c1ccccc21 |w:11.10,35.43,5.5,c:21,t:17,TEB:36:35:30:19.18.32,6:5:11.22.15:13,10:11:13:5.3.4|
BDBM50220053 C\C=C\C[N+]12CC[C@H]3[C@@H]1C[C@@H]1[C@@H]4[C@@H]3N([C@@H]3OCC=C5C[N+]6(C\C=C\C)CC[C@@]78[C@@H]6C[C@@H]5[C@@H]3[C@@H]7N([C@@H]4OCC=C1C2)c1ccccc81)c1ccccc1 |w:4.3,20.22,c:44,t:19,TEB:21:20:27.32.31:29,3:4:9:12.11.7|
BDBM50220054 C=CC[N+]12CC[C@H]3[C@@H]1C[C@@H]1[C@@H]4[C@@H]3N([C@@H]3OCC=C5CN6CC[C@@]78[C@@H]6C[C@@H]5[C@@H]3[C@@H]7N([C@@H]4OCC=C1C2)c1ccccc81)c1ccccc1 |w:3.2,c:39,t:18,TEB:2:3:8:11.10.6|
BDBM50220055 OC\C=C1\C[N+]2(CC[C@H]3[C@@H]2C[C@@H]1\C1=C\N2[C@H]4[C@H]5[C@H]6C[C@H]7[C@@]4(CC[N+]7(CC6=CCO[C@H]5N([C@H]31)c1ccccc1)C1CCCC=C1)c1ccccc21)C1CCCC=C1 |w:5.5,38.47,23.25,50.62,c:30,51,66,t:14,TEB:6:5:10:31.12.8,22:23:20.15.16:18|
BDBM50220056 C=CC[N+]12CC[C@H]3[C@@H]1C[C@@H]1[C@@H]4[C@@H]3N([C@@H]3OCC=C5C[N+]6(CC=C)CC[C@@]78[C@@H]6C[C@@H]5[C@@H]3[C@@H]7N([C@@H]4OCC=C1C2)c1ccccc81)c1ccccc1 |w:3.2,19.21,c:42,t:18,TEB:20:19:25.30.29:27,2:3:8:11.10.6|
BDBM50220057 COc1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(OC)c(OC)c8)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1OC |w:7.6,23.25,c:55,t:22,TEB:6:7:12:15.14.10,24:23:37.42.41:39|
BDBM50220058 C[N+]12CCC34[C@@H]1C[C@@H](\C(C2)=C/CO)\C1=C\N2[C@H]5\C(=C/N([C@H]31)c1ccccc41)[C@H]1C[C@H]3[C@@]5(CC[N+]3(C)C\C1=C\CO)c1ccccc21 |w:4.3,33.41,1.0,c:19,t:15,TEB:34:33:28:17.16.30,0:1:4.20.13:6,3:4:6:1.8.9|
BDBM50220059 OC\C=C1\CN2CC[C@H]3[C@@H]2C[C@@H]1\C1=C\N2[C@H]4[C@H]5[C@H]6C[C@@H]7N(CC[C@]47c4ccccc24)CC6=CCO[C@H]5N([C@H]31)c1ccccc1 |c:38,t:14|
BDBM50220060 CN(C)Cc1c2Cn3c(Cn2c2ccccc12)c(CN(C)C)c1ccccc31
BDBM50220061 C(c1ccccc1)[N+]12CC[C@H]3[C@@H]1C[C@@H]1[C@@H]4[C@@H]3N([C@@H]3OCC=C5C[N+]6(Cc7ccccc7)CC[C@@]78[C@@H]6C[C@@H]5[C@@H]3[C@@H]7N([C@@H]4OCC=C1C2)c1ccccc81)c1ccccc1 |w:7.7,23.26,c:52,t:23,TEB:0:7:12:15.14.10,24:23:33.38.37:35|
BDBM50220147 N[C@@H](CCS(O)(=O)=O)C(O)=O |r|
BDBM50220040 C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@H]1[C@H]5N([C@@H]1OCC=C2CN3CC[C@@]56[C@@H]3C[C@@H]2[C@@H]1[C@@H]5N4c1ccccc61)c1ccccc1 |t:4,23|
BDBM50220041 C[N+](C)(Cc1c2Cn3c(Cn2c2ccccc12)c(C[N+](C)(C)Cc1ccc(cc1)[N+]([O-])=O)c1ccccc31)Cc1ccc(cc1)[N+]([O-])=O
BDBM50220042 COc1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H](\C(C3)=C/CO)\C2=C\N3[C@H]5[C@H]6[C@H]7C[C@H]8[C@@]5(CC[N+]8(Cc5ccc(OC)c(OC)c5)CC7=CCO[C@H]6N([C@H]42)c2ccccc2)c2ccccc32)cc1OC |w:30.34,7.6,c:49,t:21,TEB:31:30:27.22.23:25,6:7:12:49.19.10|
BDBM50234920 NC(N)=NCCC[C@@H]1NC(=O)C(NC1=O)=Cc1c[nH]c2cc(Br)ccc12 |r,w:15.16,wU:7.6,(9.1,2.09,;7.77,2.87,;7.78,4.41,;6.44,2.1,;5.11,2.88,;3.77,2.11,;2.44,2.89,;1.1,2.13,;-.23,2.9,;-1.57,2.14,;-2.91,2.91,;-1.56,.6,;-.24,-.18,;1.09,.59,;2.42,-.19,;-2.89,-.17,;-2.9,-1.71,;-1.65,-2.61,;-2.13,-4.08,;-3.67,-4.08,;-4.71,-5.23,;-6.22,-4.9,;-7.26,-6.03,;-6.68,-3.42,;-5.65,-2.29,;-4.14,-2.61,)|
BDBM50240618 CCCCCNC(N)=NN=Cc1c[nH]c2ccc(OC)cc12 |w:8.8,10.10|
BDBM50232152 COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
BDBM50232153 COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
BDBM50264214 O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12 |r|
BDBM50257636 COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
BDBM50242259 [#6]-[#6](-[#6])-[#6](=O)[C@]12[#6](=O)-[#6](-[#6]\[#6]=[#6](/[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](/[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](/[#6])-[#6])[#6]2=O |r,THB:38:37:6.8.14:22.23.29|
BDBM50241836 NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O |r,wU:7.6,11.11,(32.28,3.26,;30.95,4.04,;30.96,5.58,;29.62,3.28,;28.29,4.05,;26.95,3.29,;25.62,4.07,;24.28,3.3,;22.95,4.08,;21.61,3.31,;20.27,4.08,;21.62,1.78,;20.28,1.01,;20.28,-.53,;21.53,-1.44,;21.05,-2.91,;19.51,-2.9,;18.47,-4.05,;16.96,-3.72,;15.92,-4.86,;16.5,-2.25,;17.53,-1.11,;19.03,-1.44,;22.94,1,;24.27,1.76,;25.6,.98,)|
BDBM50255827 COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccccc1 |TLB:12:13:21:16.17.18|
BDBM50247983 CN1[C@@H](C[C@H](CN2CCCCC2)C1=O)C#Cc1ccccc1 |r|
BDBM50249134 CC(C)c1cc(nc(N)n1)-c1ccc(F)c2ccccc12
BDBM50248045 C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F |r,wD:6.5,1.0,(32.55,-17.37,;32.55,-18.91,;33.89,-19.68,;35.22,-18.9,;35.21,-17.36,;36.56,-19.67,;37.89,-18.89,;37.87,-17.35,;39.21,-16.58,;40.54,-17.35,;40.54,-18.89,;39.22,-19.66,;38.48,-18.3,;39.97,-17.9,;31.22,-19.69,;31.23,-21.24,;29.89,-22.01,;28.56,-21.24,;28.56,-19.69,;29.89,-18.92,;29.88,-17.38,)|
BDBM50267507 COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1 |r|
BDBM50267508 COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
BDBM50267509 COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
BDBM50267510 COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
BDBM50267554 COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
BDBM50267555 COc1ccc(CCN2CCC(CC2)C(O)c2cccc(OCCF)c2OC)cc1
BDBM50267556 COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
BDBM50267557 COc1ccc(CCN2CCC(CC2)C(=O)c2cccc(OCCF)c2OC)cc1
BDBM50278956 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50278564 C(OC1CCNCC1)c1ccc2ccccc2c1
BDBM50278526 C(Oc1ccc2ccccc2c1)C1CCNCC1
BDBM50278560 COCC(Oc1ccc2ccccc2c1)C1CCNCC1
BDBM50293279 CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
BDBM50271706 COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
BDBM50292383 CC[C@@]12CCCN3CC[C@@]4([C@H]13)C(=Nc1ccccc41)C(C2)C(=O)OC |r,c:13|
BDBM50292384 CC[C@]12CCCN3CC[C@@]4([C@H]5CCCC[C@H]5N[C@H]4[C@H](C1)C([O-])=O)[C@H]23 |r|
BDBM50292385 CC[C@]12CCCN3CC[C@@]4([C@H]5CCCC[C@H]5N[C@H]4[C@H](C1)C(=O)OC)[C@H]23 |r|
BDBM50292603 O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc12
BDBM50292604 CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc12
BDBM50289986 COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(CC13)C2 |THB:17:16:13:18.19.21,15:16:19:13.14.21|
BDBM50278559 N#Cc1ccc2ccc(OCC3CCNCC3)cc2c1
BDBM50295822 Clc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCN2CCOCC2)cc1
BDBM50295823 Fc1ccc(cc1)-n1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCCN1CCCCC1
BDBM50295824 COc1ccc(cc1)-n1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCCN1CCCCC1
BDBM50295825 Fc1ccccc1Cn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCCN1CCCCC1
BDBM50295826 COc1ccccc1Cn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCCN1CCCCC1
BDBM50295827 COc1cccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCN2CCCCC2)c1
BDBM50295828 COc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCN2CCCCC2)cc1
BDBM50295829 O=C(NCCN1CCCCC1)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O
BDBM50295830 CCCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCCN1CCCCC1
BDBM50295831 Cn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCCN1CCCCC1
BDBM50295832 Clc1ccccc1Cn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCCN1CCCCC1
BDBM50295833 CC1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O
BDBM50295834 Clc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCCN2CCOCC2)cc1
BDBM50295835 CC1CCCCN1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O
BDBM50295837 Fc1ccc(cc1)-n1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCCN1CCOCC1
BDBM50295838 Fc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCN2CCOCC2)cc1
BDBM50296748 O=C(Oc1ccc2ccccc2c1)N1CCN2CCC1CC2 |TLB:1:13:18.17:20.21,(26.32,-21.11,;26.59,-22.64,;28.05,-23.16,;29.23,-22.17,;28.95,-20.65,;30.13,-19.66,;31.59,-20.18,;32.76,-19.19,;34.21,-19.71,;34.49,-21.24,;33.3,-22.23,;31.85,-21.7,;30.68,-22.7,;25.41,-23.63,;25.78,-25.11,;24.78,-24.38,;23.39,-24.45,;23.31,-22.75,;23.93,-21.59,;24,-23.01,;22.7,-23.71,;22.4,-25.16,)|
BDBM50304075 CN(C)Cc1nc(-c2ccc(cc2)C(C)(C)C)n(n1)-c1cccc(O)c1
BDBM50301922 CO[C@H]1CN(C[C@H]2CCCC[C@]2(O)c2cccc(O)c2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50301923 CO[C@@H]1CN(C[C@H]2CCCC[C@]2(O)c2cccc(OC)c2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50301924 CO[C@@H]1CN(C[C@H]2CCCC[C@]2(O)c2cccc(O)c2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50301925 CO[C@@H]1CN(C[C@@H]2CCCC[C@@]2(O)c2cccc(OC)c2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50301926 COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)CCNC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50301927 COC1CNCCC1NC(=O)c1cc(Cl)c(N)cc1OC
BDBM50301928 CO[C@@H]1CN(C[C@@H]2CCCC[C@@]2(O)c2cccc(O)c2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50301929 CO[C@H]1CN(C[C@@H]2CCCC[C@@]2(O)c2cccc(OC)c2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50301930 CO[C@H]1CN(C[C@@H]2CCCC[C@@]2(O)c2cccc(O)c2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50301918 COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)CCNC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50301919 COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1 |r|
BDBM50301920 COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(O)c1 |r|
BDBM50301921 CO[C@H]1CN(C[C@H]2CCCC[C@]2(O)c2cccc(OC)c2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50296742 Brc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 |TLB:6:8:13.12:15.16,(1.51,4.96,;.33,3.96,;.6,2.44,;-.59,1.45,;-2.03,1.98,;-3.21,.98,;-4.67,1.51,;-4.94,3.03,;-5.85,.51,;-5.48,-.96,;-6.49,-.24,;-7.87,-.31,;-7.95,1.4,;-7.33,2.56,;-7.26,1.14,;-8.56,.43,;-8.86,-1.01,;-2.31,3.49,;-1.14,4.49,)|
BDBM50296730 O=C(Oc1ccccc1)N1CCN2CCC1CC2 |TLB:1:9:14.13:16.17,(-5.08,4.31,;-5.08,2.76,;-3.74,1.99,;-2.4,2.77,;-1.06,2,;.28,2.77,;.27,4.32,;-1.08,5.09,;-2.41,4.31,;-6.42,1.98,;-6.05,.51,;-7.06,1.23,;-8.44,1.16,;-8.52,2.88,;-7.9,4.03,;-7.83,2.61,;-9.13,1.9,;-9.44,.45,)|
BDBM50309888 Cc1nc2nc(oc2cc1Cl)N1CCN2CCC1CC2 |TLB:5:11:16.15:18.19,(1.04,-10.22,;-.49,-10.46,;-1.05,-11.9,;-2.58,-12.13,;-3.43,-13.41,;-4.92,-13,;-4.98,-11.47,;-3.54,-10.92,;-2.99,-9.49,;-1.46,-9.25,;-.9,-7.79,;-6.25,-13.78,;-5.89,-15.24,;-6.89,-14.52,;-8.27,-14.59,;-8.34,-12.89,;-7.73,-11.74,;-7.66,-13.15,;-8.96,-13.86,;-9.26,-15.3,)|
BDBM50309889 CCc1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:7:11:16.15:18.19,(12.49,-11.15,;11.52,-9.95,;9.99,-10.18,;9.01,-8.97,;7.49,-9.21,;6.93,-10.65,;5.49,-11.2,;5.55,-12.73,;7.05,-13.14,;7.9,-11.86,;9.43,-11.63,;4.22,-13.5,;4.59,-14.97,;3.58,-14.25,;2.21,-14.32,;2.13,-12.61,;2.75,-11.47,;2.81,-12.88,;1.52,-13.58,;1.22,-15.03,)|
BDBM50309861 Cc1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(20.91,-29.51,;19.38,-29.74,;18.4,-28.53,;16.88,-28.77,;16.32,-30.21,;14.88,-30.76,;14.94,-32.29,;16.44,-32.7,;17.29,-31.42,;18.82,-31.19,;13.61,-33.07,;13.98,-34.53,;12.97,-33.81,;11.6,-33.88,;11.52,-32.18,;12.14,-31.03,;12.2,-32.44,;10.91,-33.15,;10.61,-34.59,)|
BDBM50309862 C1CN2CCC1N(CC2)c1nc2ccccc2o1 |TLB:9:6:0.1:4.3,(3.81,3.82,;3.19,2.68,;3.27,.97,;2.28,.27,;2.58,1.71,;3.87,2.41,;5.28,1.79,;5.65,.32,;4.64,1.04,;6.61,2.56,;8.11,2.15,;8.96,3.43,;10.49,3.66,;11.05,5.11,;10.07,6.32,;8.55,6.08,;7.99,4.64,;6.55,4.09,)|
BDBM50309868 C1CN2CCC1N(CC2)c1nc2ncccc2o1 |TLB:9:6:0.1:4.3,(27.22,-2.94,;26.61,-4.09,;26.68,-5.8,;25.69,-6.51,;25.99,-5.06,;27.29,-4.36,;28.7,-4.98,;29.07,-6.45,;28.06,-5.73,;30.03,-4.21,;31.53,-4.62,;32.38,-3.34,;33.91,-3.1,;34.48,-1.66,;33.5,-.45,;31.97,-.69,;31.42,-2.12,;29.97,-2.67,)|
BDBM50309872 Brc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(31.84,-7.59,;31.28,-9.04,;32.26,-10.25,;31.7,-11.69,;30.17,-11.93,;29.32,-13.21,;27.82,-12.8,;27.76,-11.26,;29.2,-10.72,;29.76,-9.28,;26.49,-13.57,;26.86,-15.04,;25.85,-14.32,;24.48,-14.39,;24.4,-12.68,;25.02,-11.54,;25.08,-12.95,;23.79,-13.65,;23.49,-15.09,)|
BDBM50309873 Clc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(-1.41,-19.11,;-1.97,-20.56,;-.99,-21.77,;-1.55,-23.21,;-3.08,-23.45,;-3.94,-24.73,;-5.43,-24.32,;-5.49,-22.78,;-4.05,-22.24,;-3.49,-20.8,;-6.76,-25.09,;-6.39,-26.56,;-7.4,-25.84,;-8.78,-25.91,;-8.85,-24.2,;-8.23,-23.06,;-8.17,-24.47,;-9.47,-25.17,;-9.77,-26.61,)|
BDBM50309874 Fc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(8.59,-18.46,;8.03,-19.91,;9,-21.12,;8.44,-22.56,;6.91,-22.8,;6.06,-24.08,;4.57,-23.67,;4.5,-22.13,;5.95,-21.59,;6.5,-20.15,;3.23,-24.44,;3.6,-25.91,;2.6,-25.19,;1.22,-25.26,;1.14,-23.55,;1.76,-22.41,;1.82,-23.82,;.53,-24.52,;.23,-25.96,)|
BDBM50307815 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cccc(O)c12 |r|
BDBM50307816 COc1cccc2n(C)nc(C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)c12 |r|
BDBM50307817 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cccc(OCc3ccccc3)c12 |r|
BDBM50307818 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2ccc(O)cc12 |r|
BDBM50307819 COc1ccc2n(C)nc(C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)c2c1 |r|
BDBM50307820 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2ccc(OCc3ccccc3)cc12 |r|
BDBM50307821 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cc(O)ccc12 |r|
BDBM50307822 COc1ccc2c(nn(C)c2c1)C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C |r|
BDBM50307823 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cc(OCc3ccccc3)ccc12 |r|
BDBM50307824 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2c(O)cccc12 |r|
BDBM50307825 COc1cccc2c(nn(C)c12)C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C |r|
BDBM50307826 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2c(OCc3ccccc3)cccc12 |r|
BDBM50307827 Cn1nc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)c2ccccc12 |r|
BDBM50307828 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCN)c2ccccc12 |r|
BDBM50307829 CN1C2CCCC1CC(C2)NC(=O)c1nn(CCCNC(=O)C\[NH+]=C2\C=CC3=Cc4c(C)cc(C)n4[B-](F)(F)N23)c2ccccc12 |c:27,t:29|
BDBM50301542 CNc1cc(ncn1)-c1csc(n1)N(C)C(=O)c1ccc(F)cc1
BDBM50301291 Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
BDBM50309893 Fc1ccccc1-c1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:12:16:21.20:23.24,(13.59,-22.93,;13.62,-21.39,;14.96,-20.63,;14.98,-19.08,;13.64,-18.29,;12.3,-19.05,;12.29,-20.59,;10.94,-21.35,;9.97,-20.14,;8.45,-20.38,;7.89,-21.81,;6.45,-22.36,;6.51,-23.89,;8,-24.3,;8.86,-23.02,;10.38,-22.79,;5.18,-24.67,;5.55,-26.13,;4.55,-25.41,;3.17,-25.48,;3.1,-23.78,;3.71,-22.63,;3.77,-24.05,;2.48,-24.75,;2.18,-26.19,)|
BDBM50319673 Fc1ccc(cc1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
BDBM50319674 O=C(NCCCCN1CCCCC1)Nc1ccc(cc1)-c1ccccc1
BDBM50319675 COc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
BDBM50319676 Fc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
BDBM50319677 Fc1ccc(cc1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
BDBM50319678 Fc1ccc(cn1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
BDBM50319679 O=C(NCCCCN1CCCCC1)Nc1ccc(cc1)-c1ccccn1
BDBM50319680 O=C(NCCCCN1CCCCC1)Nc1ccc(nc1)-c1ccccc1
BDBM50319681 COc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
BDBM50319682 Fc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
BDBM50319683 Fc1ccc(cn1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
BDBM50319684 O=C(NCCCCN1CCCCC1)Nc1ccc(nc1)-c1ccccn1
BDBM50327860 CCCCN1CCC(COC(=O)c2cc(Cl)c(NC)c3OCCOc23)CC1
BDBM50327861 CCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
BDBM50327863 CCCCN1CCC(COC(=O)c2cc(F)c(N)c3OCCOc23)CC1
BDBM50321885 CN1C(=N)N(C)\C(=C\c2c[nH]c3ccccc23)C1=O
BDBM50317865 CC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1
BDBM50318666 C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
BDBM50323040 CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1cccs1 |w:2.2|
BDBM50326218 O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc23)CC1
BDBM50326219 CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
BDBM50325822 Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c1ccccc1 |r|
BDBM50330440 Nn1c(SCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
BDBM50330441 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
BDBM50330442 Cc1cc2ccccc2nc1N1CCN(CCCCc2nc3CCCCc3c(=O)n2N)CC1
BDBM50330443 Nn1c(CCCCN2CCN(CC2)c2nc3ccccc3cc2O)nc2CCCCc2c1=O
BDBM50330444 Nn1c(SCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2cc(ccc2c1=O)[N+]([O-])=O
BDBM50330445 CC(=O)N1CCc2c(C1)sc1nc(SCCCN3CCN(CC3)c3ccc4ccccc4n3)n(N)c(=O)c21
BDBM50330446 Cc1sc2nc(SCCCN3CCN(CC3)c3ccccn3)n(N)c(=O)c2c1C
BDBM50330447 Cc1sc2nc(SCCCN3CCN(CC3)c3cc(C)c4ccccc4n3)n(N)c(=O)c2c1C
BDBM50330448 Nn1c(SCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2sc3CNCCc3c2c1=O
BDBM50330449 Cc1sc2nc(SCCCN3CCN(CC3)c3ccc4CCCCc4n3)n(N)c(=O)c2c1C
BDBM50330450 O=c1[nH]c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc12
BDBM50330451 Nn1c(CCCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
BDBM50330452 Cc1cccc2nc(CCCCN3CCN(CC3)c3ccc4ccccc4n3)n(N)c(=O)c12
BDBM50330453 Cc1cc(nc2ccccc12)N1CCN(CCCCc2nc3CCCCc3c(=O)n2N)CC1
BDBM50330454 Cc1cccc2c1nc(CCCCN1CCN(CC1)c1ccc3ccccc3n1)n(N)c2=O
BDBM50330455 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2cc(Cl)ccc2c1=O
BDBM50330456 CC(=O)N1CCc2c(C1)sc1nc(CCCCN3CCN(CC3)c3ccc4ccccc4n3)n(N)c(=O)c21
BDBM50330457 Nn1c(SCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2ccccc2c1=O
BDBM50330458 Cc1sc2nc(CCCCN3CCN(CC3)c3ccc4ccccc4n3)n(N)c(=O)c2c1C
BDBM50330459 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2ccccc2c1=O
BDBM50330460 Cc1sc2nc(SCCCN3CCN(CC3)c3ccc4ccccc4n3)n(N)c(=O)c2c1C
BDBM50330461 Nn1c(SCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2sc3CCCCc3c2c1=O
BDBM50330462 O=c1[nH]c(SCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2sc3CCCCc3c12
BDBM50330463 Cc1ccc2nc(CCCCN3CCN(CC3)c3ccc4ccccc4n3)n(N)c(=O)c2c1
BDBM50330464 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCC(O)Cc2c1=O
BDBM50330465 Nn1c(CCCCN2CCN(CC2)c2ccc3ccc(O)cc3n2)nc2CCCCc2c1=O
BDBM50330466 CC1CCc2nc(CCCCN3CCN(CC3)c3ccc4ccccc4n3)n(N)c(=O)c2C1
BDBM50330467 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2cccc(F)c2c1=O
BDBM50330468 Cc1sc2nc(SCCCN3CCN(CC3)c3nc4ccccc4c4ccccc34)n(N)c(=O)c2c1C
BDBM50330469 CC1CCc2c(C1)nc(CCCCN1CCN(CC1)c1ccc3ccccc3n1)n(N)c2=O
BDBM50330470 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2ccc(F)cc2c1=O
BDBM50330471 Nn1c(CCCCN2CCN(CC2)c2ccc3cc(O)ccc3n2)nc2CCCCc2c1=O
BDBM50330472 Nn1c(SCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2cccnc2c1=O
BDBM50330473 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCc2c1=O
BDBM50330474 Nn1c(CCCCN2CCN(CC2)c2nc3ccccc3c3CCCc23)nc2CCCCc2c1=O
BDBM50330475 Cc1c(C)c2ccccc2nc1N1CCN(CCCCc2nc3CCCCc3c(=O)n2N)CC1
BDBM50330476 Nn1c(SCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2ncccc2c1=O
BDBM50330477 Cc1sc2nc(SCCCN3CCN(CC3)c3nc4ccccc4s3)n(N)c(=O)c2c1C
BDBM50330478 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2c(Cl)cccc2c1=O
BDBM50330479 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCCc2c1=O
BDBM50330480 Nn1c(CN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
BDBM50330481 Nn1c(CCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
BDBM50330482 Cc1sc2nc(SCCCN3CCN(CC3)c3nc4ccccc4nc3-c3ccccc3)n(N)c(=O)c2c1C
BDBM50330483 Cc1sc2nc(SCCCN3CCN(CC3)c3ccc4ccccc4n3)[nH]c(=O)c2c1C
BDBM50330484 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2cc(F)ccc2c1=O
BDBM50330485 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2cccc(Cl)c2c1=O
BDBM50330486 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2ccc(Cl)cc2c1=O
BDBM50330487 Nn1c(CCCCN2CCN(CC2)c2nc3ccccc3c3CCCCc23)nc2CCCCc2c1=O
BDBM50330488 Nn1c(CCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
BDBM50336843 Fc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
BDBM50342538 C(c1ccccc1)c1ncc2CCNCCc2n1
BDBM50333880 Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O
BDBM50329722 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)N1CCOCC1 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329723 O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(nc12)N1CCOCC1 |r,wD:3.2,TLB:2:3:7.6:9.10,(2.46,-6.94,;3.79,-7.71,;5.13,-6.93,;5.12,-5.39,;4.93,-4.01,;6.4,-3.37,;7.75,-3.97,;8.02,-5.37,;6.66,-4.73,;6.91,-2.84,;6.47,-1.73,;3.8,-9.25,;2.47,-10.02,;2.47,-11.56,;3.8,-12.33,;5.14,-11.56,;6.61,-12.04,;7.52,-10.78,;6.61,-9.53,;5.13,-10.01,;9.06,-10.78,;9.83,-12.12,;11.36,-12.12,;12.14,-10.78,;11.36,-9.44,;9.82,-9.45,)|
BDBM50329724 C[C@H]1CNC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
BDBM50329725 COc1ccccc1-c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:20.22,TLB:19:20:24.23:26.27,(3.15,-.28,;2.38,-1.62,;3.16,-2.95,;4.69,-2.94,;5.47,-4.28,;4.7,-5.62,;3.16,-5.62,;2.39,-4.28,;.85,-4.28,;-.06,-3.03,;-1.53,-3.51,;-2.87,-2.74,;-4.19,-3.52,;-4.2,-5.06,;-2.86,-5.83,;-1.53,-5.06,;-.06,-5.54,;-2.87,-1.2,;-4.21,-.44,;-1.54,-.43,;-1.54,1.11,;-1.74,2.49,;-.27,3.14,;1.08,2.53,;1.36,1.13,;-.01,1.77,;.25,3.66,;-.2,4.77,)|
BDBM50329726 COc1ccccc1-c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
BDBM50329727 O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(nc12)C1CC1 |r,wD:3.2,TLB:2:3:7.6:9.10,(3.1,1.5,;4.44,.73,;5.77,1.51,;5.77,3.05,;5.57,4.43,;7.04,5.08,;8.39,4.47,;8.67,3.07,;7.3,3.71,;7.56,5.61,;7.11,6.71,;4.44,-.81,;3.11,-1.58,;3.11,-3.13,;4.45,-3.9,;5.78,-3.12,;7.25,-3.6,;8.17,-2.35,;7.25,-1.09,;5.78,-1.57,;9.7,-2.34,;11.04,-3.11,;11.03,-1.57,)|
BDBM50329728 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)C1CC1 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329729 Nc1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:13.14,TLB:12:13:17.16:19.20,(3.57,-5.44,;2.04,-5.44,;1.13,-4.19,;-.35,-4.67,;-1.68,-3.9,;-3.01,-4.67,;-3.01,-6.22,;-1.68,-6.99,;-.35,-6.22,;1.13,-6.7,;-1.69,-2.36,;-3.02,-1.6,;-.36,-1.59,;-.36,-.05,;-.56,1.33,;.91,1.98,;2.26,1.37,;2.54,-.03,;1.17,.61,;1.43,2.51,;.98,3.61,)|
BDBM50329730 Nc1nc2c(cc(Cl)cc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:14.15,TLB:13:14:18.17:20.21,(4.69,-4.73,;3.15,-4.73,;2.24,-3.48,;.76,-3.96,;-.57,-3.2,;-1.9,-3.97,;-1.9,-5.51,;-3.24,-6.28,;-.57,-6.28,;.76,-5.51,;2.24,-5.99,;-.58,-1.66,;-1.91,-.89,;.76,-.88,;.75,.66,;.56,2.04,;2.02,2.68,;3.38,2.08,;3.65,.68,;2.28,1.32,;2.54,3.21,;2.09,4.32,)|
BDBM50329731 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)-c1ccccc1 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329732 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)-c1ccc(F)cc1 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329733 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)-c1ccc(Cl)cc1 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329734 COc1ccc(cc1)-c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
BDBM50329735 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2nc(oc12)-c1ccccc1 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329736 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2nc(oc12)-c1ccc(F)cc1 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329737 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2nc(oc12)-c1ccc(Cl)cc1 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329738 COc1ccc(cc1)-c1nc2cccc(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)c2o1 |r,TLB:27:26:21.22.23:25.18.19|
BDBM50329739 C[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:28:27:22.23.24:26.19.20|
BDBM50329740 C[C@@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:28:27:22.23.24:26.19.20|
BDBM50329741 CC[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
BDBM50329742 CCC[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:30:29:24.25.26:28.21.22|
BDBM50329743 CC(C)[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:30:29:24.25.26:28.21.22|
BDBM50329744 CC(C)C[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:31:30:25.26.27:29.22.23|
BDBM50329745 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)N1CCOC[C@@H]1C(C)(C)C |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329746 C[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
BDBM50329747 C[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wU:1.0,wD:20.22,5.5,TLB:19:20:24.23:26.27,(46.08,-23.8,;46.85,-25.13,;48.39,-25.12,;49.17,-26.46,;48.39,-27.8,;46.86,-27.8,;46.08,-29.13,;46.09,-26.46,;44.55,-26.46,;43.64,-25.21,;42.16,-25.69,;40.83,-24.93,;39.5,-25.7,;39.5,-27.24,;40.83,-28.01,;42.17,-27.24,;43.64,-27.72,;40.82,-23.39,;39.49,-22.62,;42.16,-22.61,;42.15,-21.07,;41.96,-19.69,;43.43,-19.05,;44.78,-19.65,;45.05,-21.05,;43.69,-20.41,;43.94,-18.52,;43.5,-17.41,)|
BDBM50329748 CC[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:30:29:24.25.26:28.21.22|
BDBM50329749 C[C@H]1CN(C[C@@H](C)O1)c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
BDBM50329750 CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)N1CCNCC1 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50329751 C[C@H]1CNCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:28:27:22.23.24:26.19.20|
BDBM50329752 C[C@H]1CNC[C@@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
BDBM50329753 C[C@@H]1CNC[C@@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C |r,TLB:29:28:23.24.25:27.20.21|
BDBM50329754 CCN(CC)c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:17.18,TLB:16:17:21.20:23.24,(.57,-1.9,;-.97,-1.9,;-1.74,-3.24,;-.97,-4.57,;.57,-4.56,;-3.28,-3.24,;-4.19,-1.99,;-5.66,-2.47,;-7,-1.7,;-8.32,-2.47,;-8.33,-4.02,;-6.99,-4.79,;-5.66,-4.02,;-4.19,-4.49,;-7,-.16,;-8.34,.6,;-5.67,.61,;-5.67,2.15,;-5.87,3.53,;-4.4,4.18,;-3.05,3.57,;-2.77,2.17,;-4.14,2.81,;-3.88,4.71,;-4.33,5.81,)|
BDBM50329755 CC(C)N(C)c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:17.18,TLB:16:17:21.20:23.24,(13.98,-18.53,;12.44,-18.54,;11.66,-17.21,;11.67,-19.87,;12.44,-21.21,;10.13,-19.88,;9.22,-18.62,;7.75,-19.1,;6.41,-18.34,;5.08,-19.11,;5.08,-20.65,;6.42,-21.43,;7.75,-20.65,;9.22,-21.13,;6.41,-16.8,;5.07,-16.03,;7.74,-16.03,;7.73,-14.49,;7.54,-13.11,;9.01,-12.46,;10.36,-13.07,;10.64,-14.47,;9.27,-13.83,;9.52,-11.93,;9.08,-10.82,)|
BDBM50329756 CN(C)c1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:15.16,TLB:14:15:19.18:21.22,(4.16,-5.27,;3.39,-3.94,;4.15,-2.6,;1.85,-3.94,;.94,-2.69,;-.54,-3.17,;-1.87,-2.4,;-3.2,-3.17,;-3.2,-4.72,;-1.87,-5.49,;-.53,-4.72,;.94,-5.19,;-1.88,-.86,;-3.21,-.1,;-.54,-.09,;-.55,1.45,;-.74,2.83,;.73,3.48,;2.08,2.87,;2.35,1.47,;.99,2.11,;1.24,4.01,;.8,5.11,)|
BDBM50329757 CCNc1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:15.16,TLB:14:15:19.18:21.22,(5.36,-2.91,;3.82,-2.91,;3.05,-4.25,;1.52,-4.25,;.6,-3,;-.87,-3.48,;-2.2,-2.71,;-3.53,-3.48,;-3.54,-5.03,;-2.2,-5.8,;-.87,-5.03,;.6,-5.51,;-2.21,-1.17,;-3.55,-.41,;-.88,-.4,;-.88,1.14,;-1.08,2.52,;.39,3.17,;1.74,2.56,;2.02,1.16,;.65,1.8,;.91,3.7,;.46,4.8,)|
BDBM50329758 CNc1nc2c(cccc2o1)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:14.15,TLB:13:14:18.17:20.21,(2.65,-3.98,;1.89,-5.31,;.35,-5.32,;-.56,-4.06,;-2.04,-4.54,;-3.37,-3.78,;-4.7,-4.55,;-4.7,-6.09,;-3.37,-6.87,;-2.04,-6.09,;-.56,-6.57,;-3.38,-2.24,;-4.71,-1.47,;-2.04,-1.47,;-2.05,.07,;-2.24,1.45,;-.78,2.1,;.58,1.49,;.85,.09,;-.52,.73,;-.26,2.63,;-.71,3.74,)|
BDBM50334438 Oc1c(cnc2ccsc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(24.73,-41.92,;24.73,-43.46,;23.4,-44.24,;23.4,-45.78,;24.73,-46.55,;26.07,-45.78,;27.54,-46.24,;28.43,-44.99,;27.52,-43.76,;26.06,-44.24,;22.06,-43.47,;22.06,-41.93,;20.73,-44.25,;19.39,-43.48,;19.39,-41.94,;18.06,-41.17,;16.72,-41.94,;16.73,-43.49,;18.06,-44.26,;18.61,-43.27,;17.28,-42.5,)|
BDBM50334439 Cn1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wU:6.5,(12.29,-5.2,;11.75,-3.77,;12.77,-2.02,;11.62,-.98,;11.62,.56,;10.28,1.33,;10.28,2.87,;8.95,3.63,;8.95,5.17,;10.28,5.94,;11.61,5.17,;11.61,3.64,;10.11,4.14,;10.43,4.78,;8.96,.56,;7.61,1.35,;8.96,-.99,;7.62,-1.76,;7.62,-3.3,;8.96,-4.07,;10.29,-3.3,;10.29,-1.75,)|
BDBM50334440 O=c1n(cc2[nH][nH]c3cccc1c23)[C@H]1CN2CCC1CC2 |r,wU:13.15,(-7.86,1.16,;-6.52,.38,;-5.19,1.14,;-3.85,.37,;-3.86,-1.17,;-2.7,-2.21,;-3.73,-3.95,;-5.19,-3.48,;-6.52,-4.25,;-7.86,-3.48,;-7.85,-1.94,;-6.52,-1.17,;-5.19,-1.94,;-5.2,2.68,;-6.53,3.44,;-6.53,4.98,;-5.19,5.75,;-3.86,4.98,;-3.86,3.45,;-5.37,3.95,;-5.05,4.59,)|
BDBM50334441 O=c1n(cc2[nH][nH]c3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:13.15,(-.61,1.94,;.74,1.15,;2.06,1.92,;3.4,1.15,;3.4,-.39,;4.55,-1.43,;3.52,-3.18,;2.06,-2.71,;.74,-3.48,;-.6,-2.71,;-.6,-1.16,;.73,-.4,;2.07,-1.16,;2.06,3.46,;.72,4.22,;.73,5.76,;2.06,6.53,;3.39,5.76,;3.39,4.23,;1.89,4.73,;2.21,5.37,)|
BDBM50334442 Cn1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wD:6.5,(21.53,-4.9,;20.98,-3.46,;22.01,-1.72,;20.85,-.68,;20.86,.86,;19.52,1.63,;19.51,3.17,;18.18,3.93,;18.18,5.47,;19.52,6.24,;20.85,5.47,;20.85,3.94,;19.34,4.44,;19.66,5.08,;18.19,.86,;16.85,1.65,;18.19,-.68,;16.86,-1.45,;16.85,-2.99,;18.19,-3.76,;19.52,-2.99,;19.52,-1.45,)|
BDBM50334443 Cn1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cc(F)cc1c23 |r,wU:6.5,(31.37,-5.57,;30.82,-4.13,;31.85,-2.38,;30.7,-1.35,;30.7,.2,;29.36,.96,;29.36,2.5,;28.02,3.26,;28.03,4.81,;29.36,5.58,;30.69,4.8,;30.69,3.27,;29.19,3.77,;29.51,4.41,;28.04,.2,;26.69,.98,;28.03,-1.35,;26.7,-2.12,;26.7,-3.66,;25.37,-4.43,;28.04,-4.43,;29.36,-3.66,;29.37,-2.12,)|
BDBM50334444 CCn1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wU:7.6,(39.2,-5.65,;40.17,-4.46,;39.63,-3.02,;40.65,-1.27,;39.5,-.24,;39.5,1.31,;38.16,2.07,;38.16,3.61,;36.83,4.37,;36.83,5.92,;38.16,6.69,;39.49,5.91,;39.49,4.38,;37.99,4.89,;38.31,5.52,;36.84,1.31,;35.49,2.09,;36.84,-.24,;35.5,-1.01,;35.5,-2.55,;36.84,-3.32,;38.16,-2.55,;38.17,-1.01,)|
BDBM50334445 CCn1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wD:7.6,(47.4,-4.88,;48.37,-3.68,;47.82,-2.25,;48.85,-.5,;47.7,.54,;47.7,2.08,;46.36,2.85,;46.36,4.39,;45.02,5.15,;45.03,6.69,;46.36,7.46,;47.69,6.69,;47.69,5.16,;46.19,5.66,;46.5,6.3,;45.04,2.08,;43.69,2.87,;45.03,.54,;43.7,-.23,;43.7,-1.78,;45.04,-2.55,;46.36,-1.78,;46.36,-.23,)|
BDBM50334446 CC(C)n1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wU:8.7,(-3.99,-20.22,;-3.02,-19.03,;-1.5,-19.27,;-3.56,-17.59,;-2.53,-15.84,;-3.69,-14.8,;-3.68,-13.26,;-5.02,-12.49,;-5.03,-10.95,;-6.36,-10.19,;-6.36,-8.65,;-5.02,-7.88,;-3.69,-8.65,;-3.69,-10.18,;-5.2,-9.68,;-4.88,-9.04,;-6.35,-13.26,;-7.7,-12.48,;-6.35,-14.81,;-7.69,-15.58,;-7.69,-17.12,;-6.35,-17.89,;-5.02,-17.12,;-5.02,-15.58,)|
BDBM50334447 CC(C)n1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wD:8.7,(5.55,-19.44,;6.52,-18.25,;8.03,-18.49,;5.97,-16.81,;7,-15.06,;5.85,-14.02,;5.85,-12.48,;4.51,-11.71,;4.5,-10.18,;3.17,-9.41,;3.17,-7.87,;4.51,-7.1,;5.84,-7.87,;5.84,-9.4,;4.33,-8.9,;4.65,-8.27,;3.18,-12.48,;1.84,-11.7,;3.18,-14.03,;1.85,-14.8,;1.84,-16.34,;3.18,-17.11,;4.51,-16.34,;4.51,-14.8,)|
BDBM50334448 CC(C)Cn1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wD:9.8,(15.89,-21.07,;15.34,-19.64,;13.82,-19.39,;16.31,-18.44,;15.77,-17.01,;16.79,-15.26,;15.64,-14.22,;15.64,-12.68,;14.3,-11.91,;14.3,-10.37,;12.97,-9.61,;12.97,-8.07,;14.3,-7.3,;15.63,-8.07,;15.63,-9.6,;14.13,-9.1,;14.45,-8.46,;12.98,-12.68,;11.63,-11.89,;12.98,-14.22,;11.64,-14.99,;11.64,-16.54,;12.98,-17.31,;14.31,-16.54,;14.31,-14.99,)|
BDBM50334449 O=c1n(cc2[nH]n(Cc3ccccc3)c3cccc1c23)[C@H]1CN2CCC1CC2 |r,wU:20.23,(21.21,-11.04,;22.56,-11.82,;23.88,-11.05,;25.22,-11.82,;25.22,-13.37,;26.37,-14.4,;25.34,-16.15,;26.1,-17.48,;25.33,-18.81,;23.79,-18.79,;23.01,-20.12,;23.77,-21.46,;25.32,-21.46,;26.09,-20.13,;23.88,-15.68,;22.56,-16.45,;21.22,-15.68,;21.22,-14.14,;22.56,-13.37,;23.89,-14.14,;23.88,-9.52,;22.55,-8.75,;22.55,-7.21,;23.88,-6.44,;25.21,-7.21,;25.21,-8.75,;23.71,-8.24,;24.03,-7.61,)|
BDBM50334450 Fc1ccc(cc1)-n1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wU:12.12,(36.32,-23.94,;35.77,-22.51,;34.25,-22.26,;33.7,-20.83,;34.67,-19.63,;36.19,-19.87,;36.74,-21.31,;34.13,-18.2,;35.16,-16.45,;34,-15.41,;34.01,-13.87,;32.67,-13.1,;32.66,-11.56,;31.33,-10.8,;31.33,-9.25,;32.67,-8.48,;34,-9.26,;34,-10.79,;32.49,-10.29,;32.81,-9.65,;31.34,-13.87,;29.99,-13.08,;31.34,-15.41,;30,-16.18,;30,-17.73,;31.34,-18.5,;32.67,-17.73,;32.67,-16.18,)|
BDBM50334451 Fc1ccc(cc1)-n1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 |r,wD:12.12,(46.59,-23.52,;46.04,-22.08,;44.52,-21.83,;43.97,-20.4,;44.95,-19.21,;46.46,-19.44,;47.01,-20.88,;44.4,-17.77,;45.43,-16.02,;44.28,-14.98,;44.28,-13.44,;42.94,-12.67,;42.94,-11.13,;41.6,-10.37,;41.61,-8.83,;42.94,-8.06,;44.27,-8.83,;44.27,-10.36,;42.77,-9.86,;43.09,-9.22,;41.62,-13.44,;40.27,-12.65,;41.61,-14.99,;40.28,-15.76,;40.28,-17.3,;41.62,-18.07,;42.94,-17.3,;42.95,-15.75,)|
BDBM50334452 Cn1cc2CN([C@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wU:6.5,(-3.65,-33.57,;-4.2,-32.13,;-3.17,-30.38,;-4.32,-29.35,;-4.32,-27.8,;-5.66,-27.04,;-5.66,-25.5,;-7,-24.74,;-6.99,-23.19,;-5.66,-22.42,;-4.33,-23.2,;-4.33,-24.73,;-5.83,-24.22,;-5.51,-23.59,;-6.98,-27.8,;-8.33,-27.02,;-6.99,-29.35,;-8.32,-30.12,;-8.32,-31.66,;-6.98,-32.43,;-5.66,-31.66,;-5.65,-30.12,)|
BDBM50334453 Cn1cc2CN([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |r,wD:6.5,(4.39,-34,;3.85,-32.56,;4.88,-30.82,;3.72,-29.78,;3.73,-28.24,;2.39,-27.47,;2.38,-25.93,;1.05,-25.17,;1.05,-23.63,;2.39,-22.86,;3.72,-23.63,;3.72,-25.16,;2.21,-24.66,;2.53,-24.02,;1.06,-28.24,;-.28,-27.45,;1.06,-29.78,;-.27,-30.55,;-.28,-32.09,;1.06,-32.86,;2.39,-32.09,;2.39,-30.55,)|
BDBM50334454 Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc12 |r|
BDBM50354612 CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC2(CCNCC2)C=N1 |w:2.1,c:25|
BDBM50363284 CCN(CC)c1ccc2cc(C(=O)NCCCn3nc(C(=O)NC4C[C@@H]5CCC[C@@H](C4)N5C)c4ccccc34)c(=O)oc2c1 |r,TLB:32:31:26.27.28:30.23.24|
BDBM50363285 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c2ccccc12 |r,wU:2.1,6.6,TLB:0:1:3.4.5:7.8.9,(1.46,5.41,;.63,4.1,;.34,2.63,;.36,.8,;-1.15,.53,;-.36,1.57,;-.41,3.34,;-2.1,3.39,;-2.39,1.93,;-1.44,2.67,;-2.87,.46,;-4.37,.14,;-5.4,1.28,;-4.85,-1.33,;-3.94,-2.58,;-4.85,-3.84,;-4.08,-5.17,;-2.54,-5.17,;-1.77,-6.51,;-.23,-6.51,;.54,-5.17,;-.23,-3.84,;2.08,-5.17,;2.85,-6.51,;2.08,-7.84,;2.85,-9.17,;4.39,-9.18,;5.16,-7.83,;4.39,-6.5,;6.7,-7.83,;7.47,-6.49,;8.19,-8.22,;5.16,-10.5,;6.7,-10.5,;7.47,-9.17,;9.02,-9.18,;9.78,-10.52,;11.32,-10.54,;8.99,-11.85,;7.46,-11.84,;6.69,-13.17,;5.15,-13.17,;4.39,-14.49,;2.85,-14.48,;2.07,-15.8,;2.1,-13.14,;2.87,-11.83,;4.4,-11.84,;-6.32,-3.36,;-7.66,-4.13,;-8.99,-3.36,;-8.99,-1.81,;-7.66,-1.04,;-6.32,-1.81,)|
BDBM50363286 CCN(CC)c1ccc2cc(C(=O)NCCCCn3nc(C(=O)NC4C[C@@H]5CCC[C@@H](C4)N5C)c4ccccc34)c(=O)oc2c1 |r,TLB:33:32:27.28.29:31.24.25|
BDBM50363283 COc1ccc(cc1)C1=[N+]2C(C=C1)=Cc1c(C)c(CCC(=O)NCCCCCC(=O)NCCCn3nc(C(=O)NC4C[C@@H]5CCC[C@@H](C4)N5C)c4ccccc34)c(C)n1[B-]2(F)F |r,c:12,14,t:9,TLB:49:48:43.44.45:47.40.41|
BDBM50350021 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1ccc(=O)[nH]n1 |r|
BDBM50350023 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cn[nH]c(=O)c1 |r|
BDBM50363289 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCOCCOCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c2ccccc12 |r,wU:2.1,6.6,TLB:0:1:3.4.5:7.8.9,(26.42,5.72,;25.59,4.42,;25.3,2.95,;25.32,1.12,;23.81,.85,;24.6,1.89,;24.56,3.65,;22.86,3.71,;22.57,2.24,;23.53,2.99,;22.1,.78,;20.59,.46,;19.56,1.6,;20.11,-1.01,;21.03,-2.26,;20.11,-3.52,;20.88,-4.85,;22.42,-4.85,;23.2,-3.52,;24.74,-3.52,;25.51,-4.85,;27.05,-4.85,;27.82,-3.52,;29.36,-3.52,;30.13,-4.86,;31.67,-4.85,;32.4,-3.49,;32.49,-6.16,;31.77,-7.52,;30.23,-7.57,;29.5,-8.92,;30.32,-10.23,;31.86,-10.18,;32.58,-8.82,;32.68,-11.48,;34.22,-11.42,;33.14,-12.94,;29.6,-11.59,;30.42,-12.89,;31.95,-12.84,;32.76,-14.16,;32.02,-15.52,;32.83,-16.83,;30.49,-15.55,;29.68,-14.25,;28.14,-14.3,;27.33,-12.99,;25.81,-13.04,;25.01,-11.73,;23.47,-11.77,;25.73,-10.39,;27.26,-10.35,;28.06,-11.65,;18.64,-3.04,;17.3,-3.81,;15.97,-3.04,;15.97,-1.49,;17.3,-.72,;18.64,-1.49,)|
BDBM50363290 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCNc2ccc([N+]([O-])=O)c3nonc23)c2ccccc12 |r,TLB:0:1:3.4.5:7.8.9|
BDBM50363291 CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCn1nc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C)c2ccccc12 |r,TLB:35:34:29.30.31:33.26.27|
BDBM50363292 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCC(=O)OCCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)c2ccccc12 |r,c:27,30,33,TLB:0:1:3.4.5:7.8.9|
BDBM50363293 CCN(CC)c1ccc2cc(C(=O)NCCOc3cccc4c(nn(C)c34)C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)c(=O)oc2c1 |r,TLB:39:38:33.34.35:37.30.31|
BDBM50363294 CCN(CC)c1ccc2cc(C(=O)NCCCOc3cccc4c(nn(C)c34)C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)c(=O)oc2c1 |r,TLB:40:39:34.35.36:38.31.32|
BDBM50363295 CCN(CC)c1ccc2cc(C(=O)NCCOCCOCCOc3cccc4c(nn(C)c34)C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)c(=O)oc2c1 |r,TLB:45:44:39.40.41:43.36.37|
BDBM50363287 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c2ccccc12 |r,wU:2.1,6.6,TLB:0:1:3.4.5:7.8.9,(1.85,-18.97,;1.02,-20.27,;.73,-21.74,;.75,-23.57,;-.77,-23.85,;.03,-22.8,;-.02,-21.04,;-1.71,-20.98,;-2,-22.45,;-1.05,-21.7,;-2.48,-23.91,;-3.98,-24.23,;-5.02,-23.09,;-4.46,-25.7,;-3.55,-26.95,;-4.46,-28.21,;-3.69,-29.54,;-2.15,-29.54,;-1.38,-30.88,;.16,-30.88,;.93,-32.21,;2.46,-32.22,;3.19,-30.86,;3.28,-33.53,;2.55,-34.89,;1.02,-34.94,;.29,-36.29,;1.11,-37.6,;2.65,-37.55,;3.37,-36.19,;3.47,-38.85,;5.01,-38.79,;3.93,-40.31,;.39,-38.96,;1.21,-40.26,;2.74,-40.21,;3.55,-41.53,;2.81,-42.89,;3.62,-44.2,;1.27,-42.92,;.47,-41.62,;-1.07,-41.67,;-1.88,-40.36,;-3.4,-40.41,;-4.2,-39.1,;-5.74,-39.14,;-3.48,-37.76,;-1.95,-37.72,;-1.15,-39.02,;-5.94,-27.73,;-7.27,-28.5,;-8.6,-27.73,;-8.6,-26.19,;-7.27,-25.41,;-5.94,-26.18,)|
BDBM50363288 CCN(CC)c1ccc2cc(C(=O)NCCOCCOCCn3nc(C(=O)NC4C[C@@H]5CCC[C@@H](C4)N5C)c4ccccc34)c(=O)oc2c1 |r,TLB:37:36:31.32.33:35.28.29|
BDBM50363296 CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2c(OCCOCCOCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cccc12 |r,wU:2.1,6.6,TLB:0:1:3.4.5:7.8.9,(27.71,-22.83,;26.88,-24.13,;26.59,-25.6,;26.61,-27.43,;25.1,-27.71,;25.89,-26.66,;25.84,-24.9,;24.15,-24.84,;23.86,-26.31,;24.81,-25.56,;23.39,-27.77,;21.88,-28.09,;20.85,-26.95,;21.4,-29.56,;22.32,-30.81,;21.4,-32.07,;21.88,-33.53,;19.93,-31.59,;18.6,-32.36,;18.6,-33.9,;19.93,-34.67,;19.93,-36.21,;21.26,-36.98,;22.6,-36.21,;23.93,-36.98,;25.27,-36.21,;26.6,-36.98,;27.93,-36.21,;29.27,-36.98,;30.6,-36.21,;30.63,-34.67,;31.93,-36.99,;33.27,-36.24,;34.58,-37.02,;35.93,-36.27,;35.94,-34.73,;34.61,-33.94,;33.27,-34.7,;34.62,-32.4,;33.29,-31.62,;35.02,-30.91,;37.28,-33.97,;37.29,-32.44,;35.96,-31.64,;35.99,-30.11,;37.34,-29.36,;37.37,-27.82,;38.66,-30.15,;38.64,-31.69,;39.96,-32.47,;39.94,-34.01,;41.26,-34.78,;41.23,-36.32,;42.56,-37.11,;39.9,-37.07,;38.58,-36.28,;38.6,-34.76,;17.26,-31.59,;17.26,-30.05,;18.59,-29.27,;19.93,-30.04,)|
BDBM50363325 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
BDBM50371434 NC1=Nc2ccc(Cl)c(Cl)c2CN1 |t:1|
BDBM50371435 NC1=Nc2cccc(Cl)c2CN1 |t:1|
BDBM50371998 C[C@@H]1NC(N)=Nc2cccc(Cl)c12 |c:4|
BDBM50383117 C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
BDBM50365245 O=c1cc(cn[nH]1)-c1ccc(OCCCN2CCCCC2)cc1
BDBM50365246 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(C)c(=O)c1 |r|
BDBM50365247 Cn1ncc(cc1=O)-c1ccc(OCCCN2CCCCC2)cc1
BDBM50365248 Cn1ncc(cc1=O)-c1ccc(OCCCN2CCCCCC2)cc1
BDBM50365249 CC(C)n1ncc(cc1=O)-c1ccc(OCCCN2CCC[C@H]2C)cc1 |r|
BDBM50365250 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cc(=O)[nH]nc1C |r|
BDBM50365251 Cc1n[nH]c(=O)cc1-c1ccc(OCCCN2CCCCC2)cc1
BDBM50365252 Cc1n[nH]c(=O)cc1-c1ccc(OCCCN2CCCCCC2)cc1
BDBM50365253 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cc(=O)n(C)nc1C |r|
BDBM50365254 Cc1nn(C)c(=O)cc1-c1ccc(OCCCN2CCCCC2)cc1
BDBM50365255 C[C@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
BDBM50365256 O=c1cc(cnn1-c1ccccn1)-c1ccc(OCCCN2CCCCC2)cc1
BDBM50365257 O=c1cc(cnn1-c1ccccn1)-c1ccc(OCCCN2CCCCCC2)cc1
BDBM50365258 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2cccc(C)n2)c(=O)c1 |r|
BDBM50365259 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ncccc2C)c(=O)c1 |r|
BDBM50365260 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cc(=O)n(nc1C)-c1ccccn1 |r|
BDBM50365261 C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cc(=O)n(nc1C)-c1ncccc1C |r|
BDBM50378386 CC1(C)NC(Nc2cccc(Br)c2)=NC(N)=N1 |c:13,16|
BDBM50399289 COc1ccc(cc1)-c1cc(NC(=O)CCCN2CCCCC2)[nH]n1
BDBM50399290 COc1ccc(cc1)-c1cc(NC(=O)CCCN2CCCCCC2)[nH]n1
BDBM50399293 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCN(CC2)C(C)=O)[nH]n1
BDBM50398711 COc1ccc(cc1NC1CCN(C)CC1)S(=O)(=O)n1cc(C)c2cc(Cl)ccc12
BDBM50398713 COc1ccc(cc1NC1CCN(C)CC1)S(=O)(=O)n1cc(C)c2cc(Cl)cnc12
BDBM50397890 Clc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50399614 CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
BDBM50399615 CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
BDBM50399616 CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
BDBM50399619 CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
BDBM50399620 CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
BDBM50399621 Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc21
BDBM50399622 CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
BDBM50399623 CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
BDBM50388014 CN1C(=N)N(C)\C(=C\c2c[nH]c3c(Br)cccc23)C1=O
BDBM50388015 CN1C(=N)N(C)\C(=C\c2c[nH]c3ccc(Br)cc23)C1=O
BDBM50388016 CN1C(=N)N(C)\C(=C\c2c[nH]c3cccc(Br)c23)C1=O
BDBM50388018 C\N=C1/NC(=O)\C(=C/c2c[nH]c3ccc(Br)cc23)N1C
BDBM50387977 C\N=C1/NC(=O)\C(=C/c2c[nH]c3cccc(Br)c23)N1C
BDBM50388686 CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
BDBM50388007 C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3ccc(Br)cc23)N1C
BDBM50388008 C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3cccc(Br)c23)N1C
BDBM50388009 C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3ccccc23)N1C
BDBM50393255 Clc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(9.9,-24.54,;9.14,-23.2,;9.91,-21.88,;9.15,-20.54,;7.62,-20.54,;6.85,-21.86,;5.34,-22.17,;5.18,-23.71,;6.58,-24.33,;7.61,-23.19,;3.84,-24.47,;3.84,-26.01,;2.51,-23.7,;1.17,-24.46,;1.17,-26,;-.16,-26.76,;-1.49,-26,;-1.49,-24.46,;-.16,-23.68,;.6,-25.01,;-.89,-25.41,)|
BDBM50393246 COc1ccccc1-c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:20.22,(20.47,-38.31,;21.24,-39.65,;20.47,-40.97,;21.23,-42.31,;20.45,-43.65,;18.91,-43.64,;18.15,-42.3,;18.93,-40.97,;18.17,-39.63,;18.95,-38.31,;18.18,-36.97,;16.65,-36.97,;15.88,-38.29,;14.37,-38.6,;14.21,-40.14,;15.61,-40.76,;16.64,-39.62,;12.87,-40.91,;12.86,-42.45,;11.54,-40.13,;10.2,-40.89,;10.2,-42.43,;8.87,-43.19,;7.54,-42.43,;7.54,-40.89,;8.87,-40.11,;9.63,-41.44,;8.13,-41.84,)|
BDBM50393247 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
BDBM50393243 C1c2cccnc2O[C@]11CN2CCC1CC2 |r,wU:8.8,(7.8,-.19,;8.94,.84,;10.46,.68,;11.37,1.92,;10.74,3.32,;9.22,3.48,;8.32,2.25,;6.79,2.09,;6.47,.58,;6.47,-.96,;5.13,-1.72,;3.8,-.96,;3.8,.59,;5.13,1.37,;5.89,.03,;4.39,-.37,)|
BDBM50393245 O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12 |r,wD:3.2,(-1.66,-41.21,;-1.66,-39.67,;-2.99,-38.9,;-4.32,-39.66,;-4.33,-41.2,;-5.66,-41.96,;-6.98,-41.2,;-6.98,-39.66,;-5.66,-38.88,;-4.9,-40.21,;-6.39,-40.61,;-.32,-38.91,;1.09,-39.54,;2.12,-38.4,;1.36,-37.06,;1.84,-35.61,;.82,-34.46,;-.69,-34.78,;-1.17,-36.24,;-.15,-37.37,)|
BDBM50397280 CN1CCN(CC1)c1ccc2cccc(N)c2n1
BDBM50397281 CN1CCN(CC1)c1ccc2c(N)cccc2n1
BDBM50397282 CN1CCN(CC1)c1cc2ccccc2c(N)n1
BDBM50397283 CNc1nc(cc2ccccc12)N1CCN(C)CC1
BDBM50397284 CN1CCN(CC1)c1cc(N)c2ccccc2n1
BDBM50397288 CN1CCN(CC1)c1cc2ccccc2cn1
BDBM50397289 CNc1nc(nc2ccccc12)N1CCN(C)CC1
BDBM50397290 CN1CCN(CC1)c1nc(N)c2ccccc2n1
BDBM50397307 CNc1nc(nc2ccc(Cl)cc12)N1CCN(C)CC1
BDBM50397285 CNc1cc(nc2ccccc12)N1CCN(C)CC1
BDBM50397286 CN1CCN(CC1)c1ccc2ccccc2c1
BDBM50397287 CN1CCN(CC1)c1cnc2ccccc2c1
BDBM50397291 CN1CCN(CC1)c1ncc2ccccc2n1
BDBM50397292 CN1CCN(CC1)c1nc(NCc2ccoc2)c2cc(Cl)ccc2n1
BDBM50397293 CN1CCN(CC1)c1nc(NCCO)c2cc(Cl)ccc2n1
BDBM50397300 CN1CCN(CC1)c1nc(N)c2cc(Cl)ccc2n1
BDBM50397294 CN1CCN(CC1)c1nc(NCc2ccc(N)cc2)c2cc(Cl)ccc2n1
BDBM50397295 CN1CCN(CC1)c1nc(NCCc2ccccc2)c2cc(Cl)ccc2n1
BDBM50397296 CN1CCN(CC1)c1nc(NCc2ccccc2)c2cc(Cl)ccc2n1
BDBM50397297 CN1CCN(CC1)c1nc(NCC2CCCCC2)c2cc(Cl)ccc2n1
BDBM50397298 CC(C)Nc1nc(nc2ccc(Cl)cc12)N1CCN(C)CC1
BDBM50397299 CN(C)c1nc(nc2ccc(Cl)cc12)N1CCN(C)CC1
BDBM50397301 CN1CCN(CC1)c1nc2ccc(Cl)cc2c(=O)[nH]1
BDBM50397302 CN1CCN(CC1)c1ncc2cc(Cl)ccc2n1
BDBM50397308 CNc1nc(nc2ccc(Cl)cc12)N1CCCN(C)CC1
BDBM50397303 CNc1nc(NCCC2CCN(C)C2)nc2ccc(Cl)cc12
BDBM50397304 CNc1nc(nc2ccc(Cl)cc12)N1CC2CCCNC2C1
BDBM50397305 CNc1nc(nc2ccc(Cl)cc12)N1CC[C@H](N)C1 |r|
BDBM50397306 CNc1nc(nc2ccc(Cl)cc12)N1CC(C1)N(C)C
BDBM294373 CNC1CN(C1)c1nc2ncc(Br)cc2n2cnnc12
BDBM294407 CNC1CN(C1)c1nc2ncc(Br)cc2n2nnnc12
BDBM322292 Cc1ccc2cc(sc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM50407786 C(N1CCN(CC1)c1nc2ccsc2n2cccc12)c1ccccc1
BDBM50400895 Cc1ccccc1Sc1ccccc1N1CCNCC1
BDBM50400897 Cc1cccc(Sc2ccccc2N2CCNCC2)c1
BDBM50400878 CC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1
BDBM50400879 FC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)cc1
BDBM50399792 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1 |r,wU:3.2,wD:10.12,(41.77,-32.17,;41.78,-30.63,;40.44,-29.86,;39.11,-30.62,;37.78,-29.84,;36.45,-30.62,;36.45,-32.16,;37.78,-32.92,;36.99,-31.59,;38.37,-31.09,;39.11,-32.16,;40.44,-32.93,;40.44,-34.47,;39.1,-35.24,;39.1,-36.78,;40.43,-37.55,;41.77,-36.78,;41.77,-35.24,;43.11,-29.86,;43.11,-28.33,;44.44,-27.56,;44.44,-26.03,;45.77,-25.26,;47.11,-26.03,;47.1,-27.57,;45.77,-28.34,;45.77,-29.88,;44.44,-30.64,)|
BDBM50400883 COc1ccc(Sc2ccccc2N2CCNCC2)cc1
BDBM50400885 Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
BDBM50400886 Cc1ccc(Sc2ccc(F)cc2)c(c1)N1CCNCC1
BDBM50400887 Cc1ccc(Sc2ccc(Cl)cc2)c(c1)N1CCNCC1
BDBM50400888 COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1
BDBM50400889 Cc1cccc(Sc2ccccc2N2CCNCC2)c1C
BDBM50400890 Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
BDBM50400891 COc1cccc(Sc2ccccc2N2CCNCC2)c1OC
BDBM50400892 Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C
BDBM50400893 Clc1ccc(Sc2ccccc2N2CCNCC2)cc1Cl
BDBM50400894 COc1ccc(Sc2ccccc2N2CCNCC2)cc1OC
BDBM50400896 COc1ccccc1Sc1ccccc1N1CCNCC1
BDBM50400898 COc1cccc(Sc2ccccc2N2CCNCC2)c1
BDBM50400899 Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
BDBM50400900 COc1cc(C)ccc1Sc1ccccc1N1CCNCC1
BDBM50400901 COc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
BDBM50400902 Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
BDBM50400903 Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
BDBM50400904 COc1ccc(Sc2ccccc2N2CCNCC2)c(OC)c1
BDBM50400905 Cc1ccc(Oc2ccccc2N2CCNCC2)c(C)c1
BDBM50400906 Cc1ccc(Sc2ccccc2N2CCCNCC2)c(C)c1
BDBM50400907 CN1CCN(CC1)c1ccccc1Sc1ccc(C)cc1C
BDBM50400908 Cc1ccc(Sc2c(C)cccc2N2CCNCC2)c(C)c1
BDBM50400909 Cc1ccc(Sc2cc(C)ccc2N2CCNCC2)c(C)c1
BDBM50400910 Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)c(C)c1
BDBM50400911 Cc1ccc(Sc2cccc(C)c2N2CCNCC2)c(C)c1
BDBM50400877 Cc1ccc(Sc2ccccc2)c(c1)N1CCNCC1
BDBM50400880 Cc1ccc(Sc2ccccc2N2CCNCC2)cc1
BDBM50400881 Fc1ccc(Sc2ccccc2N2CCNCC2)cc1
BDBM50400882 Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
BDBM50400884 C1CN(CCN1)c1ccccc1Sc1ccccc1
BDBM50413521 CCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
BDBM50413522 CCN1CCC(COc2nc3ccsc3n3cccc23)CC1
BDBM50413523 COc1ccc2[nH]c(=O)n(C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C)c2c1 |r,TLB:12:13:20:16.17|
BDBM50413524 C[C@@]12CCCN1CC[C@H]2CNC(=O)c1cc(Cl)cc2nc[nH]c12 |r|
BDBM50401674 COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
BDBM50416396 Cc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)c(C)c1
BDBM50416397 O=C(Cn1nc(cc(Cc2ccco2)c1=O)C1CCCCC1)NC1Cc2ccccc2C1
BDBM50417287 O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |wU:4.14,wD:14.16,(.24,-11.26,;.24,-12.8,;1.58,-13.56,;1.58,-15.1,;.24,-15.88,;.24,-17.42,;-1.09,-18.19,;-2.42,-17.42,;-2.42,-15.88,;-3.77,-15.1,;-3.77,-13.56,;-2.43,-12.78,;-1.09,-13.56,;-1.09,-15.1,;2.91,-12.8,;2.91,-11.26,;4.25,-10.49,;5.58,-11.26,;5.58,-12.8,;4.25,-13.56,;4.79,-12.41,;3.77,-11.79,)|
BDBM50413330 CN1C(CC(CN2CCCCC2)C1=O)C#Cc1ccc2n(C)ccc2c1
BDBM50413331 CN1C(CC(CN2CCCCC2)C1=O)C#Cc1ccc2occc2c1
BDBM50413332 CN1C(CC(CN2CCCCC2)C1=O)C#Cc1ccc2OCCc2c1
BDBM50426730 CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCCCCNC(=O)CCn3cc(CCN)c4cc(O)ccc34)c3ccc(cc3oc2c1)=[N+](C)C |(34.43,-4.19,;33.09,-3.43,;33.08,-1.89,;31.76,-4.21,;30.41,-3.47,;29.09,-4.27,;29.11,-5.81,;27.78,-6.61,;26.43,-5.86,;26.42,-4.32,;25.07,-3.58,;23.76,-4.37,;23.78,-5.92,;25.12,-6.66,;25.15,-8.2,;23.84,-8.99,;25.91,-9.52,;22.41,-3.63,;22.38,-2.09,;21.09,-4.42,;19.74,-3.68,;18.42,-4.48,;17.07,-3.73,;15.76,-4.53,;14.41,-3.78,;13.09,-4.58,;11.74,-3.83,;11.71,-2.29,;10.42,-4.63,;9.07,-3.88,;7.75,-4.68,;6.49,-3.8,;5.27,-4.73,;3.79,-4.3,;3.43,-2.8,;1.95,-2.37,;5.79,-6.18,;5.05,-7.53,;5.85,-8.84,;5.12,-10.19,;7.39,-8.8,;8.12,-7.45,;7.32,-6.15,;27.82,-8.15,;26.49,-8.95,;26.53,-10.49,;27.89,-11.24,;29.21,-10.45,;29.18,-8.89,;30.5,-8.1,;30.47,-6.57,;31.78,-5.76,;27.93,-12.78,;26.62,-13.59,;29.29,-13.51,)|
BDBM50419044 Nc1ccc2cc3ccccc3nc2c1
BDBM50419045 [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-c1ccccc1
BDBM50419046 CN1CCN(CC1)c1ccc2cc(Cl)ccc2n1
BDBM50419047 CN1CCN(CC1)c1nc2ccccc2[nH]c1=O
BDBM50419048 CN1CCC(CC1)=Cc1nc2ccc(Cl)cc2[nH]1 |(32.19,-17.45,;31.42,-18.78,;32.19,-20.12,;31.43,-21.45,;29.89,-21.45,;29.11,-20.13,;29.88,-18.79,;29.13,-22.78,;27.59,-22.79,;26.69,-24.05,;25.22,-23.58,;23.88,-24.36,;22.54,-23.59,;22.55,-22.04,;21.21,-21.27,;23.87,-21.27,;25.21,-22.04,;26.67,-21.55,)|
BDBM50419049 C(C1CCCCC1)c1cnc[nH]1
BDBM50419050 Clc1ccc(cc1)C1CCNC1
BDBM50420604 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420605 COc1ccccc1-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420606 Fc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420607 Brc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
BDBM50420608 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCOCC2)[nH]n1
BDBM50420609 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCCCC2)[nH]n1
BDBM50420610 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCOCC2)[nH]n1
BDBM50420611 COc1ccc(cc1)-c1cc(NC(=O)C(C)CCCN2CCCN(CC2)C(C)=O)[nH]n1
BDBM50430241 CN(C)CCCn1c2ccccc2c(-c2ccccc2)c(C#N)c1=O
BDBM50440737 COc1ccccc1N1CCN(CC1)c1nc(nc2cc(OC)c(OC)cc12)C1CC1
BDBM50441458 NC1=NCc2cc(Cl)ccc2N1 |t:1|
BDBM50435344 COc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1
BDBM50443687 Fc1cccc2c1nc(OCC1CCN(CCCC(F)(F)F)CC1)c1cccnc21
BDBM50443688 Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc21
BDBM50443668 CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12
BDBM50436988 CC(C)c1nc2cccc(C(=O)NCC3CCN(CC4CCN(CC4)C(C)=O)CC3)c2[nH]1
BDBM50436989 COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4nc([nH]c34)C(C)C)CC2)CC1
BDBM50436990 CC(C)c1nc2cccc(C(=O)NCC3CCN(CC4CCN(CC4)S(C)(=O)=O)CC3)c2[nH]1
BDBM50436991 CC(C)c1nc2cccc(C(=O)NCC3CCN(CC(O)CN(C)C(C)=O)CC3)c2[nH]1
BDBM50436992 COC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3nc([nH]c23)C(C)C)CC1
BDBM50436993 CC(C)c1nc2cccc(C(=O)NCC3CCN(CC(O)CN(C)S(C)(=O)=O)CC3)c2[nH]1
BDBM50436994 CC(C)c1nc2cccc(C(=O)NCC3CCN(CCN4CCN(CC4)C(C)=O)CC3)c2[nH]1
BDBM50436995 COC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4nc([nH]c34)C(C)C)CC2)CC1
BDBM50436996 CC(C)c1nc2cccc(C(=O)NCC3CCN(CCN4CCN(CC4)S(C)(=O)=O)CC3)c2[nH]1
BDBM50436997 CC(C)c1nc2cc(Cl)cc(C(=O)NCC3CCN(CC(O)CN4CCN(CC4)S(C)(=O)=O)CC3)c2[nH]1
BDBM50436998 CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4nc([nH]c34)-c3ccccc3)CC2)CC1
BDBM50436999 CC(F)(F)c1nc2cccc(C(=O)NCC3CCN(CC(O)CN4CCN(CC4)S(C)(=O)=O)CC3)c2[nH]1
BDBM50437000 CC(C)(C)c1nc2cccc(C(=O)NCC3CCN(CC(O)CN4CCN(CC4)S(C)(=O)=O)CC3)c2[nH]1
BDBM50437001 CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4nc([nH]c34)C3CC3)CC2)CC1
BDBM50437002 CC(C)c1nc2cccc(C(=O)NCC3CCN(CC(O)CN4CCN(CC4)S(C)(=O)=O)CC3)c2[nH]1
BDBM50437003 CCc1nc2cccc(C(=O)NCC3CCN(CC(O)CN4CCN(CC4)S(C)(=O)=O)CC3)c2[nH]1
BDBM50437004 CS(=O)(=O)N1CCN(CC(O)CN2CCC(CC2)NC(=O)c2cccc3nc[nH]c23)CC1
BDBM50437005 CS(=O)(=O)N1CCN(CC(O)CN2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c2cccc3nc[nH]c23)CC1 |r,THB:11:12:17.19.18:15.14|
BDBM50437006 CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4nc[nH]c34)CC2)CC1
BDBM50449333 Oc1cccc2oc(CCc3ccccc3)cc(=O)c12
BDBM50445614 CN1CCc2c(C1)c1cccc3-c4ccccc4CCn2c13
BDBM50445615 CN1CCc2c(C1)c1cccc3Cc4ccccc4Cn2c13
BDBM50445616 CN1CCc2c(C1)c1cccc3CCc4ccccc4-n2c13
BDBM50014547 O=C1N(CCn2ccc3cccc1c23)[C@H]1CN2CCC1CC2 |r,wU:14.16,(3.92,-9.95,;5.4,-10.4,;6.45,-9.26,;7.99,-9.38,;8.86,-10.65,;8.41,-12.12,;9.35,-13.46,;8.44,-14.72,;6.97,-14.24,;5.64,-15.01,;4.3,-14.24,;4.31,-12.7,;5.63,-11.93,;6.97,-12.69,;5.89,-7.83,;4.36,-7.6,;3.8,-6.16,;4.76,-4.96,;6.28,-5.2,;6.84,-6.62,;5.89,-5.59,;5.13,-6.93,)|
BDBM50014548 O=C1N(CCn2ccc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:14.16,(3.92,-9.95,;5.4,-10.4,;6.45,-9.26,;7.99,-9.38,;8.86,-10.65,;8.41,-12.12,;9.35,-13.46,;8.44,-14.72,;6.97,-14.24,;5.64,-15.01,;4.3,-14.24,;4.31,-12.7,;5.63,-11.93,;6.97,-12.69,;5.89,-7.83,;4.36,-7.6,;3.8,-6.16,;4.76,-4.96,;6.28,-5.2,;6.84,-6.62,;5.89,-5.59,;5.13,-6.93,)|
BDBM50014549 Cc1cn2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cc(Cl)cc1c23 |r,wD:7.6,(8.92,-16.19,;8.45,-14.73,;9.36,-13.48,;8.42,-12.13,;8.87,-10.66,;7.99,-9.38,;6.46,-9.26,;5.89,-7.83,;4.36,-7.61,;3.8,-6.17,;4.77,-4.97,;6.29,-5.2,;6.84,-6.63,;5.89,-5.6,;5.13,-6.93,;5.4,-10.41,;3.93,-9.96,;5.64,-11.94,;4.31,-12.71,;4.31,-14.25,;2.98,-15.02,;5.64,-15.02,;6.97,-14.25,;6.98,-12.7,)|
BDBM50014550 O=C1N(CCn2ncc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:14.16,(5.44,-9.73,;6.92,-10.18,;7.97,-9.03,;9.51,-9.15,;10.38,-10.42,;9.94,-11.9,;10.88,-13.24,;9.97,-14.5,;8.49,-14.02,;7.16,-14.79,;5.83,-14.02,;5.83,-12.48,;7.16,-11.71,;8.5,-12.47,;7.41,-7.6,;5.88,-7.38,;5.32,-5.94,;6.28,-4.73,;7.8,-4.97,;8.36,-6.4,;7.41,-5.36,;6.65,-6.7,)|
BDBM50014551 Fc1cc2C(=O)N(CCn3ncc(c1)c23)[C@@H]1CN2CCC1CC2 |r,wD:15.17,(13.49,-14.18,;14.83,-13.41,;14.83,-11.87,;16.16,-11.1,;15.92,-9.57,;14.45,-9.12,;16.97,-8.43,;18.51,-8.55,;19.38,-9.82,;18.94,-11.29,;19.88,-12.64,;18.97,-13.89,;17.49,-13.41,;16.16,-14.18,;17.5,-11.87,;16.41,-6.99,;14.88,-6.77,;14.32,-5.33,;15.28,-4.13,;16.81,-4.36,;17.36,-5.79,;16.41,-4.76,;15.65,-6.09,)|
BDBM50014552 Clc1cc2C(=O)N(CCn3ncc(c1)c23)[C@@H]1CN2CCC1CC2 |r,wD:15.17,(22.97,-13.82,;24.31,-13.05,;24.31,-11.51,;25.64,-10.74,;25.4,-9.21,;23.93,-8.77,;26.45,-8.07,;27.99,-8.19,;28.86,-9.46,;28.42,-10.93,;29.36,-12.28,;28.45,-13.53,;26.97,-13.05,;25.64,-13.82,;26.98,-11.51,;25.89,-6.64,;24.36,-6.41,;23.8,-4.97,;24.76,-3.77,;26.29,-4,;26.84,-5.43,;25.89,-4.4,;25.13,-5.74,)|
BDBM50014553 Cc1cc2C(=O)N(CCn3ncc(c1)c23)[C@@H]1CN2CCC1CC2 |r,wD:15.17,(32.02,-14.44,;33.35,-13.67,;33.36,-12.13,;34.68,-11.36,;34.44,-9.83,;32.97,-9.38,;35.5,-8.68,;37.04,-8.8,;37.91,-10.07,;37.47,-11.55,;38.4,-12.89,;37.49,-14.15,;36.02,-13.67,;34.69,-14.44,;36.02,-12.12,;34.94,-7.25,;33.41,-7.03,;32.85,-5.59,;33.81,-4.38,;35.33,-4.62,;35.89,-6.05,;34.94,-5.01,;34.17,-6.35,)|
BDBM50014554 COc1cc2C(=O)N(CCn3ncc(c1)c23)[C@@H]1CN2CCC1CC2 |r,wD:16.18,(1.85,-13.55,;3.19,-14.32,;4.52,-13.55,;4.52,-12.01,;5.85,-11.24,;5.61,-9.71,;4.14,-9.26,;6.67,-8.57,;8.2,-8.69,;9.08,-9.96,;8.63,-11.43,;9.57,-12.78,;8.66,-14.03,;7.19,-13.55,;5.85,-14.32,;7.19,-12.01,;6.1,-7.13,;4.57,-6.91,;4.01,-5.47,;4.98,-4.27,;6.5,-4.5,;7.06,-5.93,;6.1,-4.9,;5.34,-6.23,)|
BDBM50014556 O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2 |r,wD:15.17,(7.11,-8.33,;8.59,-8.78,;9.64,-7.63,;11.18,-7.75,;12.05,-9.02,;11.61,-10.5,;10.17,-11.07,;8.83,-10.31,;7.5,-11.08,;7.5,-12.62,;8.83,-13.39,;10.16,-12.62,;11.64,-13.1,;12.55,-11.84,;14.09,-11.86,;9.08,-6.2,;7.55,-5.98,;6.99,-4.54,;7.95,-3.33,;9.47,-3.57,;10.03,-5,;9.08,-3.96,;8.32,-5.3,)|
BDBM50014557 O=C1N(CCN2c3c(NS2(=O)=O)cccc13)[C@@H]1CN2CCC1CC2 |r,wD:16.18,(16.89,-9.61,;18.36,-10.06,;19.41,-8.91,;20.95,-9.03,;21.82,-10.31,;21.38,-11.78,;19.94,-12.35,;19.93,-13.9,;21.41,-14.38,;22.32,-13.13,;23.64,-13.91,;23.66,-12.37,;18.6,-14.67,;17.27,-13.9,;17.27,-12.36,;18.6,-11.59,;18.85,-7.48,;17.32,-7.26,;16.76,-5.82,;17.72,-4.62,;19.24,-4.85,;19.8,-6.28,;18.85,-5.25,;18.09,-6.58,)|
BDBM50014558 Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C
BDBM50044849 COc1ccc(cc1)S(=O)(=O)Nc1c(C)cc(C)cc1C
BDBM50058069 COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
BDBM50058214 COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
BDBM225230 CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
BDBM233365 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2ccccn2)c2ccccc12
BDBM233364 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2cccnc2)c2ccccc12
BDBM221517 CN1C2CCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ccc(F)cc12 |THB:9:7:1:3.4|
BDBM221518 CN1C2CCC1CC(C2)OC(=O)c1cn([C@@H]2CCOC2)c2ccc(F)cc12 |r,THB:9:7:1:3.4|
BDBM221587 CN1C2CCC1CC(C2)NC(=O)c1cn(c2ccccc12)S(C)(=O)=O |THB:9:7:1:3.4|
BDBM221588 CN1C2CCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ccc(F)cc12 |THB:9:7:1:3.4|
BDBM221586 CN1C2CCC1CC(C2)OC(=O)c1c(C)n(CC(F)F)c2ccccc12 |THB:9:7:1:3.4|
BDBM221589 CN1C2CCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ncccc12 |THB:9:7:1:3.4|
BDBM221590 CN1C2CCCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221591 CS(=O)(=O)n1cc(C(=O)NC2CC3COCC(C2)N3)c2cc(F)ccc12 |TLB:9:10:18:13.15.14|
BDBM221593 CN1C2COCC1CC(C2)NC(=O)c1cn(c2ncccc12)C(F)(F)C(F)F |THB:10:8:1:3.5.4|
BDBM221594 CN1C2COCC1CC(C2)NC(=O)c1cn(C(F)C(F)(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221595 FC(F)Cn1cc(C(=O)NC2CC3COCC(C2)N3)c2cccnc12 |TLB:9:10:18:13.15.14|
BDBM221596 CN1C2CCC1CC(C2)OC(=O)c1cn([C@@H]2CCOC2)c2ccccc12 |r,THB:9:7:1:3.4|
BDBM221597 CN1C2CCC1CC(C2)OC(=O)c1c2OCCCCn2c2ccccc12 |THB:9:7:1:3.4|
BDBM221598 CN1C2CCC1CC(C2)OC(=O)c1c2OCCCn2c2ccccc12 |THB:9:7:1:3.4|
BDBM221599 CN1C2CCC1CC(C2)OC(=O)c1cn(c2ccc(F)cc12)S(C)(=O)=O |THB:9:7:1:3.4|
BDBM221600 CN1C2CCCC1CC(C2)OC(=O)c1cn(CCF)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221601 CN1C2CCCC1CC(C2)OC(=O)c1c(C)n(CCF)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221519 CN1C2CCC1CC(C2)OC(=O)c1c(C)n(c2ccccc12)S(C)(=O)=O |THB:9:7:1:3.4|
BDBM221520 CN1C2CCCC1CC(C2)OC(=O)c1nn(c2ccccc12)S(C)(=O)=O |THB:10:8:1:3.5.4|
BDBM221521 CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221522 Fc1ccc2n(CC(F)(F)F)cc(C(=O)NC3CC4COCC(C3)N4)c2c1 |TLB:15:16:24:19.21.20|
BDBM221602 CN1C2CCCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ccc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221603 CN1C2CCC1CC(C2)NC(=O)c1nn(CC(F)F)c2ccccc12 |THB:9:7:1:3.4|
BDBM221604 FC(F)Cn1cc(C(=O)OC2CCN3CCOC2C3)c2cc(F)ccc12
BDBM221605 CC(C)S(=O)(=O)n1cc(C(=O)NC2CC3COCC(C2)N3C)c2cc(F)ccc12 |TLB:11:12:20:15.17.16|
BDBM221606 CN1C2CCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ccccc12 |THB:9:7:1:3.4|
BDBM221607 CN1C2CCC1CC(C2)OC(=O)c1cn([C@H]2CCOC2)c2ccccc12 |r,THB:9:7:1:3.4|
BDBM221608 CN1C2CCC1CC(C2)OC(=O)c1cn([C@H]2CCOC2)c2ccc(F)cc12 |r,THB:9:7:1:3.4|
BDBM221609 CN1C2CCCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ccc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221523 CN1C2CCCC1CC(C2)NC(=O)c1nn(CC(F)F)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221610 CN1C2COCC1CC(C2)OC(=O)c1cn(c2ccc(F)cc12)S(C)(=O)=O |THB:10:8:1:3.5.4|
BDBM221612 FC(F)Cn1cc(C(=O)OC2CC3COCC(C2)N3)c2cccnc12 |TLB:9:10:18:13.15.14|
BDBM221613 CN1C2CCC1CC(C2)NC(=O)c1cn(CC(F)(F)F)c2ncccc12 |THB:9:7:1:3.4|
BDBM221614 CN1C2CCCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221615 FC(F)Cn1cc(C(=O)NC2CC3COCC(C2)N3C(F)(F)F)c2cccnc12 |TLB:9:10:18:13.15.14|
BDBM221616 Fc1cnc2n(CC(F)(F)F)cc(C(=O)NC3CC4COCC(C3)N4)c2c1 |TLB:15:16:24:19.21.20|
BDBM221618 CN1C2COCC1CC(C2)NC(=O)c1cn(CC(C)(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221623 FC(F)Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2cccnc12 |r,wD:10.9,(-3.94,-9.27,;-3.94,-7.73,;-2.61,-6.96,;-5.27,-6.96,;-5.27,-5.42,;-4.08,-4.45,;-4.63,-3.02,;-3.86,-1.68,;-4.63,-.35,;-1.29,-.89,;-.2,.2,;-.6,1.69,;.49,2.78,;1.98,2.38,;2.38,.89,;1.29,-.2,;1.76,.74,;1.36,2.23,;-6.17,-3.1,;-7.26,-2.01,;-8.74,-2.41,;-9.14,-3.89,;-8.05,-4.98,;-6.57,-4.58,)|
BDBM221625 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2nccs2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221626 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cncs2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221627 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cncnc2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221630 CN1C2COCC1CC(C2)NC(=O)c1nn(CC(F)(F)F)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221632 O=C(OC1CC2COCC(C1)N2)c1cn(-c2nccs2)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221636 CS(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc12 |TLB:9:10:18:13.15.14|
BDBM221637 CCS(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc12 |TLB:10:11:19:14.16.15|
BDBM221638 O=C(OC1CC2COCC(C1)N2)c1cn(c2ccccc12)S(=O)(=O)C1CC1 |TLB:2:3:11:6.8.7|
BDBM221639 CC(C)CS(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc12 |TLB:12:13:21:16.18.17|
BDBM221640 O=C(OC1CC2COCC(C1)N2)c1cn(-c2cccnn2)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221527 CN1C2CCCC1CC(C2)NC(=O)c1nn(CCF)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221528 CN1C2CCC1CC(C2)OC(=O)c1c(Cl)n(c2ccccc12)S(C)(=O)=O |THB:9:7:1:3.4|
BDBM221529 FC(F)(F)Cn1cc(C(=O)OC2CC3CCC(C2)N3)c2ccccc12 |TLB:10:11:18:14.15|
BDBM221530 CN1C2CCC1CC(C2)OC(=O)c1c(C)n(CCF)c2ccccc12 |THB:9:7:1:3.4|
BDBM221531 CN1C2CCCC1CC(C2)OC(=O)c1nn(CCF)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221532 CN1C2CCC1CC(C2)OC(=O)c1nn(CC(F)(F)F)c2ccccc12 |THB:9:7:1:3.4|
BDBM221533 CN1C2CCC1CC(C2)NC(=O)c1cn(c2ccc(F)cc12)S(C)(=O)=O |THB:9:7:1:3.4|
BDBM221641 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2ccc(F)nn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221642 O=C(OC1CC2COCC(C1)N2)c1cn(-c2cnccn2)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221643 CN1C2COCC1CC(C2)OC(=O)c1cn(CC#N)c2c(F)nccc12 |THB:10:8:1:3.5.4|
BDBM221644 O=C(OC1CC2COCC(C1)N2)c1cn(-c2cnsc2)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221645 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cnsc2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221646 O=C(OC1CC2COCC(C1)N2)c1cn(-c2ccsn2)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221647 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2nccs2)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221648 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cscn2)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221649 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cncs2)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221650 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccsn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221651 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cncn2C)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221652 O=C(OC1CC2COCC(C1)N2)c1cn(-c2ccns2)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221653 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccns2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221654 CN1C2COCC1CC(C2)NC(=O)c1cn(CC#N)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221655 CN1C2COCC1CC(C2)OC(=O)c1cn(CCF)c2ccc(cc12)C#N |THB:10:8:1:3.5.4|
BDBM221656 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2ccc(F)nn2)c2ccc(cc12)C#N |THB:10:8:1:3.5.4|
BDBM221534 CS(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2cc(F)ccc12 |TLB:9:10:18:13.15.14|
BDBM221535 CN1C2COCC1CC(C2)NC(=O)c1nn(CC(F)F)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221537 CN1C2COCC1CC(C2)NC(=O)c1cn([C@@H](F)C(F)(F)F)c2ncccc12 |r,THB:10:8:1:3.5.4|
BDBM221657 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2nccs2)c2ncc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221658 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cscn2)c2ncc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221659 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cncs2)c2ncc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221660 CN1C2COCC1CC(C2)NC(=O)c1nn(-c2cncs2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221661 Cn1ccc(cc1=O)-n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc12 |TLB:13:14:22:17.19.18|
BDBM221662 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2ccc(O)nn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221663 O=C(OC1CC2COCC(C1)N2)c1cn(-c2ccccc2C#N)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221539 O=C(OC1CC2COCC(C1)N2)c1cn(-c2ncccn2)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221540 CN1C2CCC1CC(C2)OC(=O)c1cn(c2ccccc12)S(C)(=O)=O |THB:9:7:1:3.4|
BDBM221541 CN1C2CCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ccc(F)cc12 |THB:9:7:1:3.4|
BDBM221542 CN1C2CCC1CC(C2)OC(=O)c1c2OCCn2c2ccccc12 |THB:9:7:1:3.4|
BDBM221543 CN1C2CCC1CC(C2)OC(=O)c1cn(C2CCOC2)c2ccc(F)cc12 |THB:9:7:1:3.4|
BDBM221544 CN1C2CCCC1CC(C2)OC(=O)c1c(Cl)n(CCF)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221545 FC(F)Cn1cc(C(=O)OC2CC3COCC(C2)N3)c2cc(F)ccc12 |TLB:9:10:18:13.15.14|
BDBM221664 O=C(OC1CC2COCC(C1)N2)c1cn(-c2cccc(c2)C#N)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221665 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccccc2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221666 O=C(OC1CC2COCC(C1)N2)c1cn(-c2ncco2)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221667 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ncco2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221668 O=C(OC1CC2COCC(C1)N2)c1cn(-c2ccc(cc2)C#N)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221669 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2cnccn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221670 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2ccsn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221671 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2cncs2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221546 CN1C2COCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ccc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221547 FCCN1C2COCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ccc(F)cc12 |THB:12:10:3:5.7.6|
BDBM221548 CN1C2CCCC1CC(C2)OC(=O)c1cn(c2ccc(F)cc12)S(C)(=O)=O |THB:10:8:1:3.5.4|
BDBM221549 CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)(F)F)c2ccc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221550 CN1C2COCC1CC(C2)NC(=O)c1cn(c2ccc(F)cc12)S(C)(=O)=O |THB:10:8:1:3.5.4|
BDBM221551 CS(=O)(=O)n1cc(C(=O)OC23CCN(CC2)CC3)c2cc(F)ccc12
BDBM221552 FC(F)(F)Cn1cc(C(=O)NC2CC3COCC(C2)N3)c2cccnc12 |TLB:10:11:19:14.16.15|
BDBM221553 FC(F)Cn1cc(C(=O)NC2CC3COCC(C2)N3)c2cc(F)cnc12 |TLB:9:10:18:13.15.14|
BDBM221672 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2cnc(F)cn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221673 CN(C1CC2COCC(C1)N2)C(=O)c1cn(-c2cnsc2)c2ccccc12 |TLB:1:2:10:5.7.6|
BDBM221674 CN(C1CC2COCC(C1)N2C)C(=O)c1cn(-c2cnsc2)c2ccccc12 |TLB:1:2:10:5.7.6|
BDBM221675 O=C(OC1CC2COCC(C1)N2)c1cn(CC#N)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM221676 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2ncccn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221677 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2cncnc2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221678 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccnnc2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221554 CN1C2CCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ccccc12 |THB:9:7:1:3.4|
BDBM221555 CN1C2CCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ncccc12 |THB:9:7:1:3.4|
BDBM221556 CN1C2CCC1CC(C2)OC(=O)c1cn(C2CCOC2)c2ccccc12 |THB:9:7:1:3.4|
BDBM221557 CN1C2CCC1CC(C2)OC(=O)c1c(Cl)n(CC(F)F)c2ccccc12 |THB:9:7:1:3.4|
BDBM221558 CN1C2CCC1CC(C2)OC(=O)c1c(Cl)n(CC(F)(F)F)c2ccccc12 |THB:9:7:1:3.4|
BDBM221559 FC(F)Cn1cc(C(=O)OC2CC3CCC(C2)N3)c2ccccc12 |TLB:9:10:17:13.14|
BDBM221560 CN1C2CCCC1CC(C2)NC(=O)c1nn(c2ccccc12)S(C)(=O)=O |THB:10:8:1:3.5.4|
BDBM221561 CN1C2COCC1CC(C2)OC(=O)c1cn(c2ccccc12)S(C)(=O)=O |THB:10:8:1:3.5.4|
BDBM221562 CN1C2COCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221563 CN1C2COCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221564 FCCN1C2COCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ccc(F)cc12 |THB:12:10:3:5.7.6|
BDBM221565 CN1C2COCC1CC(C2)OC(=O)c1cn(CCF)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221567 CN1C2COCC1CC(C2)NC(=O)c1cn(c2ncc(F)cc12)C(F)(F)C(F)F |THB:10:8:1:3.5.4|
BDBM221568 CC(C)S(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2cc(F)ccc12 |TLB:11:12:20:15.17.16|
BDBM221569 CN1C2CCC1CC(C2)OC(=O)c1c(Cl)n(CCF)c2ccccc12 |THB:9:7:1:3.4|
BDBM221570 CN1C2CCC1CC(C2)OC(=O)c1cn(CCF)c2ccccc12 |THB:9:7:1:3.4|
BDBM221571 CN1C2CCC1CC(C2)OC(=O)c1nn(CCF)c2ccccc12 |THB:9:7:1:3.4|
BDBM221572 CN1C2COCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ccc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221573 Fc1ccc2n(CC(F)(F)F)cc(C(=O)OC3CC4COCC(C3)N4)c2c1 |TLB:15:16:24:19.21.20|
BDBM221574 CN1C2CCCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ccc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221575 CN1C2CCCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221576 CN1C2CCC1CC(C2)NC(=O)c1nn(c2ccccc12)S(C)(=O)=O |THB:9:7:1:3.4|
BDBM221577 CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ccc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221578 CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221579 FC(F)Cn1nc(C(=O)NC2CC3COCC(C2)N3)c2ccccc12 |TLB:9:10:18:13.15.14|
BDBM221580 CN1C2COCC1CC(C2)NC(=O)c1nn(CC(F)F)c2ncccc12 |THB:10:8:1:3.5.4|
BDBM221581 FC(F)Cn1cc(C(=O)N[C@H]2CN3CCC2CC3)c2cccnc12 |r,wU:10.9,(2.78,-8.64,;2.01,-7.31,;2.78,-5.98,;.47,-7.31,;-.3,-5.98,;.25,-4.54,;-.95,-3.57,;-.95,-2.03,;-2.28,-1.26,;.38,-1.26,;.38,.28,;-.95,1.05,;-.95,2.59,;.38,3.36,;1.72,2.59,;1.72,1.05,;1.13,2.02,;-.36,1.62,;-2.24,-4.41,;-3.73,-4.01,;-4.82,-5.1,;-4.42,-6.58,;-2.93,-6.98,;-1.84,-5.89,)|
BDBM221583 CN1C2COCC1CC(C2)NC(=O)c1cn(c2ncccc12)C(C)(C)C(F)(F)F |THB:10:8:1:3.5.4|
BDBM221584 CN1C2COCC1CC(C2)NC(=O)c1cn([C@H](F)C(F)(F)F)c2ncccc12 |r,THB:10:8:1:3.5.4|
BDBM221585 CN1C2CCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ncccc12 |THB:9:7:1:3.4|
BDBM50148831 NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1 |c:20,t:1|
BDBM50148832 CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1 |c:14,t:11|
BDBM50148833 CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1 |c:14,t:11|
BDBM233369 CN1[C@H]2COC[C@@H]1C[C@@H](C2)OC(=O)c1cn(-c2ccccn2)c2ccccc12
BDBM233371 Cn1cc(cn1)-n1cc(C(=O)O[C@@H]2C[C@@H]3COC[C@H](C2)N3)c2ccccc12
BDBM233372 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2ccccn2)c2ncccc12
BDBM233373 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2cccnc2)c2ncccc12
BDBM233374 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2ccccn2)c2ncc(F)cc12
BDBM233375 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2cccnc2)c2ncc(F)cc12
BDBM221526 CC(C)S(=O)(=O)n1cc(C(=O)NC2CC3COCC(C2)N3C)c2ccccc12 |TLB:11:12:20:15.17.16|
BDBM221525 CC(C)S(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc12 |TLB:11:12:20:15.17.16|
BDBM233376 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1nn(-c2ccccn2)c2ccccc12
BDBM233377 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2cnn(C)c2)c2ccccc12
BDBM233378 Cn1ccc(n1)-n1cc(C(=O)O[C@@H]2C[C@@H]3COC[C@H](C2)N3)c2ccccc12
BDBM233379 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2ccn(C)n2)c2ccccc12
BDBM233380 CN1[C@H]2COC[C@@H]1C[C@@H](C2)OC(=O)c1cn(-c2cnn(CCF)c2)c2ccccc12
BDBM233381 O=C(O[C@@H]1C[C@@H]2COC[C@H](C1)N2)c1cn(-c2ccnc(c2)C#N)c2ccccc12
BDBM233382 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2cccnc2C)c2ccccc12
BDBM233383 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2cnccc2C)c2ccccc12
BDBM233384 Cn1nccc1-n1cc(C(=O)O[C@@H]2C[C@@H]3COC[C@H](C2)N3)c2ccccc12
BDBM233385 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2ccnn2C)c2ccccc12
BDBM233386 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2cnn(c2)C(F)F)c2ccccc12
BDBM233387 CN1[C@H]2COC[C@@H]1C[C@@H](C2)OC(=O)c1cn(-c2cnn(C)c2)c2ccccc12
BDBM233388 O=C(N[C@@H]1C[C@@H]2COC[C@H](C1)N2)c1cn(-c2cccnc2)c2ccccc12
BDBM221624 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cccnn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221633 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cnccn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221617 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ncccn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221524 CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)(F)F)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM221538 CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)(F)F)c2ncc(F)cc12 |THB:10:8:1:3.5.4|
BDBM233389 Cn1cc(cn1)-n1cc(C(=O)N[C@@H]2C[C@@H]3COC[C@H](C2)N3)c2ccccc12
BDBM233390 CN1[C@H]2COC[C@@H]1C[C@@H](C2)OC(=O)c1cn(-c2cn[nH]c2)c2ccccc12
BDBM233391 O=C(N[C@@H]1C[C@@H]2COC[C@H](C1)N2)c1cn(-c2cn[nH]c2)c2ccccc12
BDBM233392 CCN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2cnn(C)c2)c2ccccc12
BDBM233393 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2ccc[n+]([O-])c2)c2ccccc12
BDBM233363 O=C(O[C@@H]1C[C@@H]2COC[C@H](C1)N2)c1cn(-c2ccncc2)c2ccccc12
BDBM233366 CN1[C@H]2COC[C@@H]1C[C@@H](C2)NC(=O)c1cn(-c2ccncc2)c2ccccc12
BDBM233367 O=C(O[C@@H]1C[C@@H]2COC[C@H](C1)N2)c1cn(-c2cccnc2)c2ccccc12
BDBM221582 CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ncc(F)cc12 |THB:10:8:1:3.5.4|
BDBM221592 CN1C2COCC1CC(C2)NC(=O)c1cn(CCF)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM50148830 CCOC(=O)c1cccc(NC2=NC(=NC3(CCCCC3)N2)N(C)C)c1 |c:13,t:11|
BDBM50155252 [H][C@]12CC[C@]([H])(CC(C1)OC(=O)c1cc(Cl)cc(Cl)c1)N2C |TLB:9:7:20:3.2|
BDBM88549 CN1C2CCC1CC(C2)OC(=O)c1cn(C2CCOC2)c2ncc(F)cc12 |THB:9:7:1:3.4|
BDBM98795 CN1C2COCC1CC(C2)OC(=O)c1c(Cl)n(CC(F)F)c2ccccc12 |THB:0:1:7.8.9:4.3.5,10:8:1:4.3.5|
BDBM98817 CN1C2COCC1CC(C2)OC(=O)c1cn(CCF)c2ccccc12 |THB:0:1:7.8.9:4.3.5,10:8:1:4.3.5|
BDBM98842 CN1C2COCC1CC(C2)NC(=O)c1cn(c2ncc(F)cc12)C(F)(F)C(F)(F)F |THB:0:1:7.8.9:4.3.5,10:8:1:4.3.5|
BDBM88557 FC(F)Cn1cc(C(=O)OC2CC3COCC(C2)N3)c2cc(F)ccc12 |TLB:9:10:18:14.13.15|
BDBM111059 CN1C2COCC1CC(C2)NC(=O)c1nn(-c2cncs2)c2ccc(F)cc12 |THB:0:1:7.8.9:4.3.5,10:8:1:4.3.5|
BDBM107985 CN1C2CCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ccccc12 |THB:0:1:6.7.8:3.4,9:7:1:3.4|
BDBM143687 CN1C2CCCC1CC(C2)NC(=O)c1cn(c2ccc(F)cc12)S(C)(=O)=O |THB:10:8:1:3.5.4|
BDBM221622 CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM50211210 C1N=C(Nc2ccc3ccccc3n2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,THB:14:15:18.19:22.21,(48.06,-43.88,;48.9,-42.58,;47.93,-41.39,;48.32,-39.9,;49.81,-39.5,;50.19,-38.02,;51.67,-37.61,;52.77,-38.7,;54.25,-38.3,;55.34,-39.38,;54.95,-40.88,;53.46,-41.27,;52.37,-40.19,;50.89,-40.59,;46.49,-41.94,;46.57,-43.48,;46.88,-45,;45.38,-44.31,;43.72,-45.03,;43.51,-43.53,;45.11,-42.83,;45.18,-41.05,;45.66,-42.26,)|
BDBM50211211 C1N=C(Nc2nccs2)OC11CN2CCC1CC2 |t:1,THB:9:10:13.14:17.16,(7.52,-18.74,;8.35,-17.45,;7.38,-16.26,;7.78,-14.77,;9.26,-14.37,;10.47,-15.33,;11.76,-14.49,;11.35,-13,;9.82,-12.93,;5.94,-16.81,;6.03,-18.35,;6.33,-19.87,;4.84,-19.18,;3.18,-19.9,;2.96,-18.39,;4.56,-17.7,;4.64,-15.92,;5.11,-17.12,)|
BDBM50211212 C1N=C(Nc2ccccn2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(29.01,-30.28,;29.84,-28.99,;28.87,-27.79,;29.27,-26.3,;30.75,-25.9,;31.14,-24.42,;32.62,-24.01,;33.72,-25.1,;33.32,-26.59,;31.84,-26.99,;27.44,-28.35,;27.52,-29.88,;27.82,-31.4,;26.33,-30.72,;24.67,-31.43,;24.45,-29.93,;26.05,-29.23,;26.13,-27.45,;26.61,-28.66,)|
BDBM50211213 Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(70.55,-22.03,;69.46,-23.12,;69.87,-24.61,;68.78,-25.69,;67.3,-25.29,;66.02,-26.14,;64.82,-25.17,;63.33,-25.58,;62.93,-27.06,;63.91,-28.26,;63.07,-29.55,;61.58,-29.16,;61.88,-30.68,;60.39,-29.99,;58.73,-30.71,;58.51,-29.2,;60.11,-28.51,;60.19,-26.72,;60.67,-27.93,;61.5,-27.62,;65.37,-23.73,;66.91,-23.81,;67.99,-22.73,)|
BDBM50211214 [H][C@@]12CN(CC11CN=C(Nc3nc4ccccc4s3)O1)CCC2 |r,t:8,TLB:6:5:2:21.20.22,THB:19:5:2:21.20.22|
BDBM50211217 C1N\C(OC11CN2CCC1CC2)=N/c1cccnc1 |THB:3:4:7.8:11.10,(29.34,-41.81,;30.17,-40.52,;29.2,-39.32,;27.77,-39.88,;27.85,-41.42,;28.15,-42.93,;26.66,-42.25,;25,-42.96,;24.78,-41.46,;26.38,-40.76,;26.46,-38.98,;26.94,-40.19,;29.6,-37.83,;31.08,-37.43,;31.47,-35.95,;32.95,-35.55,;34.05,-36.63,;33.65,-38.12,;32.17,-38.52,)|
BDBM50211220 C1N=C(Nc2nc3ccccc3s2)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,THB:13:14:17.18:21.20,(28.88,-37.4,;29.71,-36.11,;28.74,-34.91,;29.14,-33.42,;30.62,-33.02,;31.83,-33.98,;33.11,-33.14,;34.59,-33.54,;35.68,-32.45,;35.27,-30.97,;33.79,-30.57,;32.72,-31.66,;31.18,-31.58,;27.31,-35.47,;27.39,-37,;27.69,-38.52,;26.2,-37.84,;24.54,-38.55,;24.32,-37.05,;25.92,-36.35,;26,-34.57,;26.47,-35.78,)|
BDBM50211221 C1N=C(Nc2ccc3scnc3c2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(27.32,-19.86,;28.16,-18.56,;27.19,-17.37,;27.58,-15.88,;29.07,-15.48,;29.45,-14,;30.93,-13.6,;32.03,-14.68,;33.57,-14.59,;34.13,-16.03,;32.94,-17,;31.64,-16.17,;30.15,-16.57,;25.75,-17.93,;25.84,-19.46,;26.14,-20.98,;24.65,-20.29,;22.99,-21.01,;22.77,-19.51,;24.37,-18.81,;24.45,-17.03,;24.92,-18.24,)|
BDBM50211222 COc1ccc2nc(NC3=NCCC4(CN5CCC4CC5)O3)sc2c1 |t:9,THB:21:13:16.17:20.19,(16.33,-21.9,;14.79,-21.9,;14.02,-23.24,;14.79,-24.58,;14.02,-25.91,;12.48,-25.9,;11.46,-27.05,;10.05,-26.42,;8.71,-27.18,;8.71,-28.73,;10.04,-29.5,;10.04,-31.04,;8.71,-31.8,;7.37,-31.03,;7.68,-32.55,;6.19,-31.86,;4.54,-32.58,;4.32,-31.08,;5.92,-30.38,;5.99,-28.61,;6.47,-29.81,;7.37,-29.49,;10.21,-24.89,;11.72,-24.57,;12.49,-23.24,)|
BDBM50204306 [H][C@@]12CCC[C@@]3([H])N(CCC)CC[C@@]([H])(c4cc5ccc(cc5nc4[C@@H]1CC)C(F)(F)F)[C@]23[H] |r|
BDBM50204312 [H][C@]12CCN(C)[C@]3([H])CCC[C@]([H])([C@@H](Cc4ccccc4)C(=O)C1)[C@@]23[H] |r|
BDBM50206265 C1N=C(Nc2nccc3ccccc23)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,THB:14:15:18.19:22.21,(64.82,-20.78,;65.66,-19.49,;64.69,-18.29,;65.08,-16.8,;66.57,-16.4,;67.65,-17.49,;69.14,-17.09,;69.54,-15.6,;68.43,-14.52,;68.83,-13.04,;67.74,-11.96,;66.25,-12.37,;65.87,-13.84,;66.95,-14.92,;63.25,-18.85,;63.33,-20.39,;63.63,-21.91,;62.14,-21.22,;60.48,-21.94,;60.26,-20.43,;61.86,-19.73,;61.94,-17.95,;62.42,-19.16,)|
BDBM50206266 C1N=C(Nc2nccc3occc23)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,TLB:13:14:17.18:21.20,THB:0:14:17.18:21.20,(19.68,-16.43,;21.06,-15.73,;20.82,-14.2,;21.92,-13.1,;23.42,-13.5,;23.81,-15,;25.3,-15.4,;26.4,-14.3,;25.98,-12.8,;26.81,-11.5,;25.84,-10.31,;24.41,-10.87,;24.5,-12.4,;19.29,-13.95,;18.58,-15.33,;17.84,-16.62,;16.55,-16.03,;16.55,-14.1,;17.4,-13.01,;17.4,-14.65,;15.82,-15.33,;15.02,-16.52,)|
BDBM50206268 Cn1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnc12 |r,wU:10.19,t:7,TLB:18:10:13.14:17.16,THB:9:10:13.14:17.16,(27.73,-20.49,;26.19,-20.57,;25.22,-19.38,;23.78,-19.94,;23.87,-21.48,;22.78,-22.57,;21.28,-22.17,;20.18,-23.28,;20.43,-24.81,;19.04,-25.51,;17.94,-24.41,;17.2,-25.7,;15.91,-25.11,;15.91,-23.17,;16.76,-22.09,;16.76,-23.72,;15.18,-24.41,;14.38,-25.6,;18.65,-23.03,;23.18,-24.07,;24.68,-24.47,;25.77,-23.37,;25.36,-21.87,)|
BDBM50207463 Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
BDBM50207516 Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
BDBM50206241 Cc1cn2cccc2c(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:13.23,t:11,TLB:21:13:16.17:20.19,THB:12:13:16.17:20.19,(11.73,-42.59,;11.34,-41.11,;12.43,-40.02,;12.03,-38.53,;12.87,-37.24,;11.9,-36.04,;10.46,-36.59,;10.54,-38.13,;9.47,-39.22,;7.98,-38.83,;6.89,-39.92,;7.13,-41.44,;5.75,-42.13,;4.66,-41.04,;3.93,-42.32,;2.65,-41.73,;2.65,-39.82,;3.49,-38.74,;3.49,-40.36,;1.92,-41.04,;1.13,-42.22,;5.37,-39.67,;9.86,-40.71,)|
BDBM50206242 Brc1cc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnn2c1 |r,wU:9.18,t:6,TLB:17:9:12.13:16.15,THB:8:9:12.13:16.15,(28.03,-.84,;27.63,-2.32,;26.2,-2.87,;26.28,-4.41,;25.2,-5.5,;23.71,-5.11,;22.62,-6.2,;22.86,-7.72,;21.49,-8.41,;20.4,-7.32,;19.66,-8.6,;18.39,-8.01,;18.39,-6.1,;19.22,-5.02,;19.22,-6.64,;17.66,-7.32,;16.87,-8.5,;21.1,-5.95,;25.59,-6.99,;27.07,-7.39,;28.16,-6.3,;27.76,-4.81,;28.6,-3.52,)|
BDBM50206243 C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
BDBM50206244 C1N=C(Nc2ccc3nccn3n2)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,TLB:13:14:17.18:21.20,THB:0:14:17.18:21.20,(32.64,-24.37,;34.02,-23.68,;33.78,-22.15,;34.87,-21.06,;36.37,-21.46,;36.76,-22.94,;38.24,-23.34,;39.34,-22.25,;40.88,-22.32,;41.43,-20.88,;40.23,-19.92,;38.94,-20.76,;37.45,-20.36,;32.25,-21.9,;31.55,-23.28,;30.81,-24.56,;29.53,-23.97,;29.53,-22.05,;30.37,-20.97,;30.37,-22.6,;28.8,-23.28,;28.01,-24.46,)|
BDBM50206245 Cc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnn12 |r,wU:10.19,t:7,TLB:18:10:13.14:17.16,THB:9:10:13.14:17.16,(41.57,-46.49,;40.04,-46.57,;39.07,-45.37,;37.63,-45.93,;37.71,-47.46,;36.63,-48.56,;35.14,-48.16,;34.05,-49.25,;34.29,-50.77,;32.92,-51.47,;31.83,-50.38,;31.1,-51.65,;29.82,-51.07,;29.82,-49.15,;30.66,-48.07,;30.66,-49.69,;29.09,-50.37,;28.3,-51.56,;32.53,-49,;37.02,-50.04,;38.5,-50.44,;39.6,-49.36,;39.2,-47.86,)|
BDBM50206246 Clc1ccc2c(NC3=NC[C@]4(CN5CCC4CC5)O3)ncnn12 |r,wD:10.19,t:7,TLB:18:10:13.14:17.16,THB:9:10:13.14:17.16,(30.39,-13.24,;28.86,-13.32,;27.89,-12.12,;26.45,-12.67,;26.53,-14.21,;25.45,-15.3,;23.97,-14.9,;22.88,-15.99,;23.12,-17.51,;21.74,-18.21,;20.65,-17.12,;19.92,-18.39,;18.64,-17.81,;18.64,-15.89,;19.48,-14.82,;19.48,-16.44,;17.91,-17.12,;17.12,-18.3,;21.36,-15.75,;25.85,-16.79,;27.32,-17.18,;28.42,-16.1,;28.02,-14.61,)|
BDBM50206240 C1N=C(Nc2ncnc3ccsc23)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,TLB:13:14:17.18:21.20,THB:0:14:17.18:21.20,(5.4,-25.63,;6.78,-24.93,;6.54,-23.39,;7.64,-22.29,;9.14,-22.69,;9.54,-24.19,;11.04,-24.59,;12.13,-23.49,;11.71,-21.98,;12.55,-20.69,;11.57,-19.5,;10.14,-20.06,;10.23,-21.59,;5.01,-23.14,;4.3,-24.53,;3.56,-25.81,;2.27,-25.23,;2.27,-23.29,;3.11,-22.2,;3.11,-23.84,;1.53,-24.52,;.74,-25.72,)|
BDBM50206251 Brc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)nccn12 |r,wU:10.19,t:7,TLB:18:10:13.14:17.16,THB:9:10:13.14:17.16,(43.91,-27.94,;42.38,-28.02,;41.42,-26.82,;39.98,-27.37,;40.06,-28.91,;38.98,-30,;37.49,-29.61,;36.4,-30.7,;36.64,-32.22,;35.27,-32.91,;34.18,-31.82,;33.44,-33.1,;32.17,-32.51,;32.17,-30.6,;33.01,-29.52,;33.01,-31.14,;31.44,-31.82,;30.65,-33,;34.88,-30.45,;39.37,-31.49,;40.85,-31.89,;41.94,-30.8,;41.54,-29.31,)|
BDBM50206247 Brc1ccn2ncnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)c12 |r,wU:13.22,t:10,TLB:21:13:16.17:20.19,THB:12:13:16.17:20.19,(38.66,-1.75,;39.95,-2.58,;41.38,-2.03,;42.35,-3.23,;41.51,-4.52,;41.91,-6.02,;40.82,-7.1,;39.34,-6.7,;38.95,-5.22,;37.46,-4.82,;36.37,-5.91,;36.61,-7.43,;35.24,-8.13,;34.15,-7.04,;33.41,-8.31,;32.13,-7.73,;32.13,-5.81,;32.97,-4.73,;32.97,-6.35,;31.41,-7.03,;30.62,-8.21,;34.85,-5.66,;40.02,-4.12,)|
BDBM50206248 Brc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnn12 |r,wU:10.19,t:7,TLB:18:10:13.14:17.16,THB:9:10:13.14:17.16,(40.57,-37.22,;39.04,-37.3,;38.07,-36.1,;36.63,-36.65,;36.71,-38.19,;35.64,-39.28,;34.15,-38.88,;33.06,-39.97,;33.3,-41.49,;31.93,-42.19,;30.84,-41.1,;30.1,-42.37,;28.82,-41.79,;28.82,-39.87,;29.66,-38.79,;29.66,-40.42,;28.1,-41.09,;27.31,-42.28,;31.54,-39.73,;36.03,-40.76,;37.51,-41.16,;38.6,-40.08,;38.2,-38.59,)|
BDBM50206249 Clc1ccc2c(NC3=NC4(CO3)CN3CCC4CC3)ncnn12 |t:7,TLB:8:9:14.15:18.17,THB:10:9:14.15:18.17,(44.76,-13.12,;43.23,-13.2,;42.26,-12,;40.82,-12.55,;40.9,-14.09,;39.82,-15.18,;38.33,-14.79,;37.24,-15.88,;35.72,-15.63,;35.02,-17,;36.11,-18.09,;37.48,-17.4,;34.29,-18.28,;33.01,-17.7,;33.01,-15.78,;33.85,-14.7,;33.85,-16.32,;32.28,-17,;31.49,-18.18,;40.21,-16.67,;41.69,-17.07,;42.79,-15.98,;42.39,-14.49,)|
BDBM50206250 Fc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnn12 |r,wU:10.19,t:7,TLB:18:10:13.14:17.16,THB:9:10:13.14:17.16,(27.6,-47.37,;26.08,-47.44,;25.11,-46.25,;23.67,-46.8,;23.75,-48.33,;22.67,-49.43,;21.18,-49.03,;20.09,-50.12,;20.33,-51.64,;18.96,-52.34,;17.87,-51.25,;17.14,-52.52,;15.86,-51.94,;15.86,-50.02,;16.7,-48.94,;16.7,-50.57,;15.13,-51.24,;14.34,-52.43,;18.57,-49.88,;23.06,-50.91,;24.54,-51.31,;25.63,-50.23,;25.23,-48.74,)|
BDBM50206253 Brc1cc(Br)n2ncnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)c12 |r,wU:14.23,t:11,TLB:22:14:17.18:21.20,THB:13:14:17.18:21.20,(9.24,-11.95,;10.52,-12.78,;11.96,-12.23,;12.93,-13.43,;14.46,-13.35,;12.09,-14.72,;12.49,-16.22,;11.39,-17.3,;9.92,-16.9,;9.52,-15.42,;8.04,-15.02,;6.95,-16.11,;7.19,-17.63,;5.81,-18.33,;4.72,-17.24,;3.99,-18.51,;2.71,-17.93,;2.71,-16.01,;3.55,-14.93,;3.55,-16.55,;1.98,-17.23,;1.19,-18.41,;5.43,-15.86,;10.6,-14.32,)|
BDBM50206254 Cn1cnc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12 |r,wU:12.21,t:9,TLB:20:12:15.16:19.18,THB:11:12:15.16:19.18,(40.07,-1.29,;40,-2.83,;41.21,-3.79,;40.66,-5.24,;39.12,-5.17,;38.03,-6.26,;36.55,-5.86,;36.16,-4.38,;34.67,-3.98,;33.58,-5.07,;33.82,-6.59,;32.44,-7.29,;31.35,-6.2,;30.62,-7.47,;29.34,-6.89,;29.34,-4.97,;30.18,-3.89,;30.18,-5.51,;28.61,-6.19,;27.82,-7.38,;32.06,-4.82,;37.23,-3.29,;38.71,-3.68,)|
BDBM50206255 C1N=C(Nc2ncnc3sccc23)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,TLB:13:14:17.18:21.20,THB:0:14:17.18:21.20,(32.53,-15.53,;33.92,-14.83,;33.67,-13.3,;34.77,-12.19,;36.28,-12.59,;36.67,-14.09,;38.17,-14.49,;39.26,-13.39,;38.85,-11.89,;39.68,-10.59,;38.71,-9.4,;37.27,-9.96,;37.36,-11.49,;32.14,-13.05,;31.43,-14.43,;30.69,-15.72,;29.4,-15.13,;29.4,-13.19,;30.25,-12.11,;30.25,-13.74,;28.66,-14.43,;27.87,-15.62,)|
BDBM50206256 Clc1cnn2ccc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc12 |r,wU:12.21,t:9,TLB:20:12:15.16:19.18,THB:11:12:15.16:19.18,(13.35,-28.59,;13.27,-30.12,;14.47,-31.09,;13.92,-32.53,;12.39,-32.45,;11.28,-33.55,;9.8,-33.15,;9.41,-31.66,;7.91,-31.26,;6.82,-32.35,;7.06,-33.88,;5.68,-34.58,;4.59,-33.48,;3.85,-34.76,;2.57,-34.18,;2.57,-32.25,;3.41,-31.17,;3.41,-32.8,;1.84,-33.48,;1.04,-34.67,;5.29,-32.11,;10.49,-30.56,;11.98,-30.96,)|
BDBM50206258 C1N=C(Nc2nccn3cccc23)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,TLB:13:14:17.18:21.20,THB:0:14:17.18:21.20,(21.01,-33.98,;22.38,-33.28,;22.14,-31.76,;23.23,-30.67,;24.72,-31.07,;25.11,-32.55,;26.59,-32.95,;27.68,-31.87,;27.28,-30.38,;28.12,-29.09,;27.16,-27.89,;25.72,-28.44,;25.8,-29.98,;20.62,-31.52,;19.92,-32.89,;19.18,-34.16,;17.91,-33.58,;17.91,-31.66,;18.74,-30.58,;18.74,-32.21,;17.18,-32.89,;16.39,-34.07,)|
BDBM50206260 Clc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnn12 |r,wU:10.19,t:7,TLB:18:10:13.14:17.16,THB:9:10:13.14:17.16,(13.58,-47.6,;12.05,-47.68,;11.08,-46.48,;9.64,-47.03,;9.72,-48.57,;8.64,-49.66,;7.16,-49.26,;6.06,-50.36,;6.3,-51.88,;4.93,-52.57,;3.84,-51.48,;3.11,-52.75,;1.83,-52.17,;1.83,-50.25,;2.67,-49.18,;2.67,-50.8,;1.1,-51.48,;.31,-52.66,;4.54,-50.11,;9.03,-51.15,;10.51,-51.54,;11.61,-50.46,;11.21,-48.97,)|
BDBM50206261 N#Cc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnn12 |r,wU:11.20,t:8,TLB:19:11:14.15:18.17,THB:10:11:14.15:18.17,(15.55,-3,;14.03,-3.09,;12.5,-3.16,;11.53,-1.96,;10.09,-2.52,;10.17,-4.05,;9.09,-5.15,;7.61,-4.75,;6.51,-5.84,;6.75,-7.36,;5.38,-8.06,;4.29,-6.97,;3.56,-8.24,;2.28,-7.66,;2.28,-5.74,;3.12,-4.66,;3.12,-6.28,;1.55,-6.96,;.76,-8.15,;4.99,-5.6,;9.48,-6.63,;10.96,-7.03,;12.06,-5.95,;11.66,-4.45,)|
BDBM50206262 [H][C@@]12CCN(C1)C[C@@]21CN=C(Nc2ncnn3cccc23)O1 |r,t:11,TLB:21:7:2.3:5,THB:8:7:2.3:5|
BDBM50206263 Cn1cnc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc12 |r,wU:11.20,t:8,TLB:19:11:14.15:18.17,THB:10:11:14.15:18.17,(13.74,-15.62,;12.89,-14.34,;13.44,-12.89,;12.23,-11.93,;10.94,-12.78,;9.46,-12.39,;8.39,-13.48,;6.9,-13.08,;5.81,-14.17,;6.05,-15.7,;4.67,-16.39,;3.58,-15.3,;2.85,-16.58,;1.57,-15.99,;1.57,-14.07,;2.41,-12.99,;2.41,-14.62,;.84,-15.3,;.05,-16.48,;4.29,-13.93,;8.78,-14.97,;10.26,-15.36,;11.35,-14.27,)|
BDBM50206264 C1N=C(Nc2ncnn3cccc23)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,TLB:13:14:17.18:21.20,THB:0:14:17.18:21.20,(18.77,-42.77,;20.14,-42.08,;19.91,-40.56,;21,-39.47,;22.48,-39.87,;22.87,-41.35,;24.35,-41.75,;25.45,-40.66,;25.05,-39.17,;25.89,-37.88,;24.92,-36.68,;23.48,-37.23,;23.56,-38.77,;18.39,-40.31,;17.68,-41.68,;16.95,-42.96,;15.67,-42.38,;15.67,-40.46,;16.51,-39.38,;16.51,-41,;14.94,-41.68,;14.15,-42.86,)|
BDBM50211096 C1N=C(Nc2nc3ccccc3s2)O[C@@]11CN2CCC1CC2 |r,wD:14.15,t:1,THB:13:14:17.18:21.20,(28.88,-37.4,;29.71,-36.11,;28.74,-34.91,;29.14,-33.42,;30.62,-33.02,;31.83,-33.98,;33.11,-33.14,;34.59,-33.54,;35.68,-32.45,;35.27,-30.97,;33.79,-30.57,;32.72,-31.66,;31.18,-31.58,;27.31,-35.47,;27.39,-37,;27.69,-38.52,;26.2,-37.84,;24.54,-38.55,;24.32,-37.05,;25.92,-36.35,;26,-34.57,;26.47,-35.78,)|
BDBM50211097 C1N=C(Nc2ccccc2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(7.22,-8.53,;8.06,-7.24,;7.09,-6.04,;7.48,-4.55,;8.97,-4.15,;10.05,-5.24,;11.54,-4.84,;11.93,-3.35,;10.83,-2.26,;9.35,-2.67,;5.65,-6.6,;5.73,-8.13,;6.04,-9.65,;4.54,-8.97,;2.88,-9.68,;2.67,-8.18,;4.27,-7.48,;4.34,-5.7,;4.82,-6.91,)|
BDBM50211098 C1N=C(Nc2ccncc2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(43.47,-8.64,;44.31,-7.34,;43.34,-6.15,;43.73,-4.66,;45.22,-4.26,;46.3,-5.35,;47.79,-4.95,;48.18,-3.46,;47.08,-2.37,;45.6,-2.78,;41.9,-6.71,;41.98,-8.24,;42.29,-9.76,;40.79,-9.07,;39.13,-9.79,;38.92,-8.29,;40.52,-7.59,;40.59,-5.81,;41.07,-7.02,)|
BDBM50211190 COc1cc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2cc1OC |t:8,THB:19:11:14.15:18.17,(71.43,-3.57,;70.34,-4.65,;68.86,-4.26,;67.77,-5.34,;66.29,-4.94,;65.01,-5.79,;63.81,-4.82,;62.32,-5.23,;61.92,-6.71,;62.9,-7.91,;62.06,-9.2,;60.57,-8.81,;60.87,-10.33,;59.38,-9.64,;57.72,-10.35,;57.5,-8.85,;59.11,-8.16,;59.18,-6.37,;59.66,-7.58,;60.49,-7.27,;64.36,-3.38,;65.9,-3.46,;66.98,-2.38,;68.46,-2.77,;69.54,-1.68,;71.03,-2.07,)|
BDBM50211191 COc1ccc2nc(\N=C3\OC4(CN3C)CN3CCC4CC3)sc2c1 |THB:10:11:17.18:21.20,(18.25,-13.3,;16.76,-12.91,;15.67,-14,;16.07,-15.49,;14.99,-16.58,;13.51,-16.18,;12.23,-17.02,;11.02,-16.06,;9.53,-16.46,;9.14,-17.95,;7.7,-18.5,;7.79,-20.04,;9.28,-20.44,;10.11,-19.14,;11.65,-19.06,;8.09,-21.56,;6.6,-20.87,;4.93,-21.59,;4.72,-20.09,;6.32,-19.39,;6.4,-17.61,;6.87,-18.82,;11.58,-14.62,;13.11,-14.69,;14.19,-13.61,)|
BDBM50211192 COc1ccc2nc(NC3=NC[C@]4(CN5CCC4CC5)O3)sc2c1 |r,wD:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
BDBM50211194 COc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:9,THB:20:12:15.16:19.18,(53.71,-31.69,;52.22,-31.29,;51.13,-32.39,;51.54,-33.87,;50.45,-34.96,;48.97,-34.56,;47.69,-35.41,;46.48,-34.44,;45,-34.84,;44.6,-36.33,;45.57,-37.53,;44.74,-38.82,;43.25,-38.42,;43.55,-39.94,;42.06,-39.26,;40.4,-39.97,;40.18,-38.47,;41.78,-37.77,;41.86,-35.99,;42.33,-37.2,;43.16,-36.89,;47.04,-33,;48.58,-33.08,;49.65,-32,)|
BDBM50211195 COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
BDBM50211196 C1N=C(Nc2nc3ccccc3s2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(24.52,-9.98,;25.36,-8.69,;24.39,-7.5,;24.78,-6.01,;26.27,-5.61,;27.47,-6.57,;28.75,-5.73,;30.23,-6.12,;31.32,-5.04,;30.92,-3.55,;29.44,-3.16,;28.36,-4.24,;26.82,-4.16,;22.95,-8.05,;23.03,-9.59,;23.33,-11.11,;21.84,-10.42,;20.18,-11.14,;19.97,-9.63,;21.57,-8.94,;21.64,-7.16,;22.12,-8.36,)|
BDBM50211197 [H][C@@]12CCN(C1)C[C@@]21CN=C(Nc2nc3ccccc3s2)O1 |r,t:11,TLB:21:7:5:3.2|
BDBM50211198 COc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12 |t:10,THB:21:13:16.17:20.19,(49.13,-16.73,;50.22,-15.65,;49.82,-14.17,;50.91,-13.09,;50.51,-11.6,;49.03,-11.21,;47.95,-12.29,;46.41,-12.21,;45.86,-13.65,;44.37,-14.06,;43.97,-15.54,;44.95,-16.74,;44.11,-18.03,;42.62,-17.64,;42.92,-19.16,;41.43,-18.47,;39.77,-19.19,;39.55,-17.68,;41.15,-16.99,;41.23,-15.21,;41.71,-16.41,;42.54,-16.1,;47.06,-14.62,;48.34,-13.77,)|
BDBM50211199 Oc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(85.99,-.78,;84.9,-1.87,;85.31,-3.36,;84.22,-4.44,;82.74,-4.04,;81.46,-4.89,;80.25,-3.92,;78.77,-4.33,;78.37,-5.81,;79.34,-7.01,;78.51,-8.3,;77.02,-7.91,;77.32,-9.43,;75.83,-8.74,;74.17,-9.46,;73.95,-7.95,;75.55,-7.26,;75.63,-5.47,;76.1,-6.68,;76.94,-6.37,;80.81,-2.48,;82.35,-2.56,;83.42,-1.48,)|
BDBM50211200 C1N=C(Nc2nc(cs2)-c2ccccc2)OC11CN2CCC1CC2 |t:1,THB:15:16:19.20:23.22,(8.78,-39.79,;9.61,-38.49,;8.64,-37.3,;9.04,-35.81,;10.52,-35.41,;11.73,-36.37,;13.02,-35.53,;12.61,-34.04,;11.08,-33.97,;14.45,-36.08,;14.69,-37.6,;16.13,-38.15,;17.33,-37.18,;17.07,-35.65,;15.64,-35.11,;7.2,-37.85,;7.29,-39.39,;7.59,-40.91,;6.1,-40.22,;4.44,-40.94,;4.22,-39.44,;5.82,-38.74,;5.9,-36.96,;6.37,-38.17,)|
BDBM50211202 COc1ccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc2c1 |t:9,THB:20:12:15.16:19.18,(53.42,-23.9,;53.02,-22.42,;51.54,-22.03,;51.13,-20.54,;49.65,-20.15,;48.58,-21.23,;47.04,-21.15,;46.48,-22.59,;45,-22.99,;44.6,-24.48,;45.57,-25.68,;44.74,-26.97,;43.25,-26.58,;43.55,-28.09,;42.06,-27.41,;40.4,-28.12,;40.18,-26.62,;41.78,-25.92,;41.86,-24.14,;42.33,-25.35,;43.16,-25.04,;47.69,-23.56,;48.97,-22.71,;50.45,-23.11,)|
BDBM50211203 CCOc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:10,THB:21:13:16.17:20.19,(72.49,-11.87,;71.4,-12.97,;69.91,-12.57,;68.83,-13.67,;69.23,-15.15,;68.14,-16.24,;66.66,-15.84,;65.38,-16.68,;64.18,-15.72,;62.69,-16.12,;62.29,-17.61,;63.27,-18.8,;62.43,-20.1,;60.94,-19.7,;61.24,-21.22,;59.75,-20.53,;58.09,-21.25,;57.88,-19.75,;59.48,-19.05,;59.55,-17.27,;60.03,-18.48,;60.86,-18.17,;64.73,-14.28,;66.27,-14.36,;67.35,-13.27,)|
BDBM50211204 Cc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(71.05,-33.3,;69.97,-34.4,;70.37,-35.88,;69.29,-36.97,;67.81,-36.57,;66.52,-37.42,;65.32,-36.45,;63.83,-36.85,;63.44,-38.34,;64.41,-39.54,;63.57,-40.83,;62.08,-40.43,;62.39,-41.95,;60.89,-41.27,;59.23,-41.98,;59.02,-40.48,;60.62,-39.78,;60.69,-38,;61.17,-39.21,;62,-38.9,;65.87,-35.01,;67.41,-35.09,;68.49,-34.01,)|
BDBM50211205 COc1ccc2nc(NC3=NC4(CO3)CN3CCC4CC3)sc2c1 |t:9,THB:10:11:16.17:20.19,(18.31,-2.53,;16.82,-2.14,;15.74,-3.23,;16.14,-4.72,;15.05,-5.8,;13.58,-5.41,;12.29,-6.25,;11.09,-5.29,;9.6,-5.69,;9.21,-7.18,;7.77,-7.73,;7.85,-9.27,;9.34,-9.66,;10.18,-8.37,;8.16,-10.79,;6.66,-10.1,;5,-10.82,;4.79,-9.31,;6.39,-8.62,;6.46,-6.84,;6.94,-8.04,;11.64,-3.84,;13.18,-3.92,;14.26,-2.84,)|
BDBM50211206 C1CN2CC1C1(CN=C(Nc3nc4ccccc4s3)O1)C2 |t:8,TLB:6:5:1.0:3,THB:19:5:1.0:3|
BDBM50211207 C1C2CCCN1CC21CN=C(Nc2nc3ccccc3s2)O1 |t:11,TLB:21:7:0:4.2.3|
BDBM50211208 C1N=C(Nc2cc(ccn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,THB:16:17:20.21:24.23,(46.52,-20.21,;47.35,-18.92,;46.38,-17.72,;46.78,-16.24,;48.26,-15.84,;48.64,-14.36,;50.12,-13.96,;51.22,-15.04,;50.82,-16.53,;49.34,-16.93,;50.5,-12.47,;52,-12.06,;52.39,-10.57,;51.29,-9.48,;49.79,-9.9,;49.41,-11.39,;44.95,-18.28,;45.04,-19.81,;45.34,-21.33,;43.85,-20.64,;42.19,-21.36,;41.98,-19.86,;43.57,-19.16,;43.65,-17.39,;44.12,-18.59,)|
BDBM50211209 C1N=C(Nc2ccc(cn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,THB:16:17:20.21:24.23,(11.88,-26.96,;12.71,-25.67,;11.74,-24.47,;12.13,-22.98,;13.62,-22.58,;14,-21.1,;15.48,-20.69,;16.59,-21.78,;16.19,-23.27,;14.7,-23.67,;18.07,-21.38,;19.16,-22.47,;20.65,-22.07,;21.05,-20.57,;19.94,-19.48,;18.46,-19.9,;10.3,-25.03,;10.39,-26.57,;10.69,-28.08,;9.19,-27.4,;7.53,-28.11,;7.32,-26.61,;8.92,-25.92,;8.99,-24.14,;9.47,-25.34,)|
BDBM50211201 C1N=C(Nc2ncc(s2)-c2ccccc2)OC11CN2CCC1CC2 |t:1,THB:15:16:19.20:23.22,(8.59,-29.71,;9.43,-28.42,;8.46,-27.22,;8.85,-25.73,;10.34,-25.33,;11.54,-26.3,;12.83,-25.45,;12.43,-23.97,;10.89,-23.89,;13.39,-22.77,;14.91,-23.01,;15.88,-21.81,;15.32,-20.38,;13.79,-20.14,;12.84,-21.34,;7.02,-27.78,;7.1,-29.31,;7.41,-30.83,;5.91,-30.15,;4.25,-30.86,;4.04,-29.36,;5.64,-28.66,;5.71,-26.88,;6.19,-28.09,)|
BDBM50211215 C1N=C(Nc2ccccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,THB:10:11:14.15:18.17,(46.07,-8.61,;46.9,-7.32,;45.93,-6.12,;46.33,-4.64,;47.81,-4.23,;48.2,-2.75,;49.68,-2.35,;50.78,-3.44,;50.38,-4.92,;48.9,-5.33,;44.5,-6.68,;44.58,-8.22,;44.88,-9.74,;43.39,-9.05,;41.73,-9.76,;41.51,-8.26,;43.11,-7.57,;43.19,-5.78,;43.67,-6.99,)|
BDBM199091 O=C(OC1CC2COCC(C1)N2)c1cn(-c2ccncc2)c2ccccc12 |TLB:2:3:11:6.7.8|
BDBM199518 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2cnn(C)c2)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199094 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccccn2)c2ccccc12 |THB:10:8:3.4.5:1|
BDBM50206252 Clc1ccc2c(NC3=NCCC4(CN5CCC4CC5)O3)ncnn12 |t:7,TLB:19:11:14.15:18.17,THB:10:11:14.15:18.17,(13.31,-23.78,;11.85,-24.26,;10.59,-23.35,;9.34,-24.26,;9.82,-25.73,;9.06,-27.08,;7.52,-27.08,;6.74,-28.41,;7.51,-29.74,;6.73,-31.06,;5.21,-31.05,;4.45,-29.73,;3.72,-31.01,;2.43,-30.43,;2.43,-28.5,;3.28,-27.42,;3.28,-29.05,;1.7,-29.73,;.91,-30.92,;5.21,-28.4,;9.83,-28.41,;11.37,-28.41,;12.15,-27.07,;11.37,-25.73,)|
BDBM199096 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccncc2)c2ccccc12 |THB:10:8:3.4.5:1|
BDBM199098 O=C(OC1CC2COCC(C1)N2)c1cn(-c2cccnc2)c2ccccc12 |TLB:2:3:6.7.8:11|
BDBM199110 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2ccccn2)c2ccccc12 |THB:10:8:3.4.5:1|
BDBM199482 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccccn2)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199484 Cn1cc(cn1)-n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc12 |TLB:11:12:20:15.16.17|
BDBM199485 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccccn2)c2ncccc12 |THB:10:8:1:3.4.5|
BDBM199498 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cccnc2)c2ncccc12 |THB:10:8:1:3.4.5|
BDBM199500 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccccn2)c2ncc(F)cc12 |THB:10:8:1:3.4.5|
BDBM199501 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cccnc2)c2ncc(F)cc12 |THB:10:8:1:3.4.5|
BDBM199503 CN1C2COCC1CC(C2)NC(=O)c1nn(-c2ccccn2)c2ncccc12 |THB:10:8:1:3.4.5|
BDBM199504 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cnn(C)c2)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199512 Cn1ccc(n1)-n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc12 |TLB:11:12:20:15.16.17|
BDBM199513 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccn(C)n2)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199519 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2ccnc(c2)C#N)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199520 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cccnc2C)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199521 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cnccc2C)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199522 Cn1nccc1-n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc12 |TLB:11:12:20:15.16.17|
BDBM199524 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccnn2C)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199527 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cnn(c2)C(F)F)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199533 O=C(NC1CC2COCC(C1)N2)c1cn(-c2cccnc2)c2ccccc12 |TLB:2:3:11:6.7.8|
BDBM199538 Cn1cc(cn1)-n1cc(C(=O)NC2CC3COCC(C2)N3)c2ccccc12 |TLB:11:12:20:15.16.17|
BDBM199539 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2cn[nH]c2)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199541 O=C(NC1CC2COCC(C1)N2)c1cn(-c2cn[nH]c2)c2ccccc12 |TLB:2:3:11:6.7.8|
BDBM199542 CCN1C2COCC1CC(C2)NC(=O)c1cn(-c2cnn(C)c2)c2ccccc12 |THB:11:9:2:4.5.6|
BDBM199544 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccc[n+]([O-])c2)c2ccccc12 |THB:10:8:1:3.4.5|
BDBM199092 CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cccnc2)c2ccccc12 |THB:10:8:3.4.5:1|
BDBM50214493 CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@@H]1CN2CCC1CC2 |wD:16.17,(10.97,-11.6,;11.99,-10.46,;13.51,-10.76,;11.51,-8.99,;12.41,-7.75,;11.5,-6.49,;10.03,-6.98,;8.7,-6.21,;7.37,-7.01,;7.37,-8.55,;6.03,-9.32,;8.7,-9.32,;10.04,-8.52,;8.69,-4.67,;7.36,-3.93,;10.03,-3.9,;10.02,-2.36,;8.69,-1.62,;8.69,-.08,;10.03,.72,;11.36,-.08,;11.36,-1.59,;10.58,-.26,;9.48,-1.36,)|
BDBM50214494 CC(C)n1cnc2c(cc(Cl)cc12)C(=O)NC1CC2CCC(C1)N2C |TLB:15:16:23:19.20|
BDBM50214492 CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@H]1CN2CCC1CC2 |wU:16.17,(10.96,-11.59,;11.99,-10.44,;13.49,-10.75,;11.5,-8.98,;12.41,-7.74,;11.49,-6.49,;10.03,-6.98,;8.69,-6.21,;7.36,-6.98,;7.36,-8.53,;6.02,-9.3,;8.69,-9.3,;10.03,-8.51,;8.68,-4.67,;7.35,-3.92,;10.02,-3.9,;10.01,-2.36,;8.68,-1.61,;8.68,-.05,;10.02,.71,;11.35,-.05,;11.35,-1.59,;10.56,-.26,;9.47,-1.35,)|
BDBM299207 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2cccnc2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM294368 CNC1CN(C1)c1nc2ncc(Cl)cc2n2cnnc12
BDBM299216 CN1C2COCC1CC(C2)NC(=O)c1nn(-c2ccccn2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM299220 CN1C2COCC1CC(C2)OC(=O)c1cn(-c2cnn(CCF)c2)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM299221 O=C(OC1CC2COCC(C1)N2)c1cn(-c2ccnc(c2)C#N)c2ccccc12 |TLB:2:3:11:6.8.7|
BDBM294374 CNC1CN(C1)c1nc2ncc(cc2n2cnnc12)[N+]#[C-]
BDBM294385 CNC1CN(C1)c1nc2ncc(I)cc2n2cnnc12
BDBM294415 CNC1CN(C1)c1nc2ncc(Cl)cc2n2nnnc12
BDBM264253 COc1cc(NC(=O)Nc2ccc3cc(sc3c2)C(=O)N[C@H]2CN3CCC2CC3)cc(OC)c1OC |r,wU:21.22,(10.34,.06,;9.55,-1.31,;8.01,-1.31,;7.24,.02,;5.7,.02,;4.93,1.36,;3.39,1.36,;2.62,.02,;2.62,2.69,;1.08,2.69,;.31,4.02,;-1.23,4.02,;-2,2.69,;-3.51,2.37,;-3.67,.84,;-2.27,.21,;-1.23,1.36,;.31,1.36,;-5.01,.07,;-5.01,-1.47,;-6.34,.84,;-7.67,.07,;-7.67,-1.47,;-9.01,-2.24,;-10.34,-1.47,;-10.34,.07,;-9.01,.84,;-8.24,-.5,;-9.72,-.9,;4.93,-1.31,;5.7,-2.65,;4.9,-4.02,;3.31,-4.02,;7.24,-2.65,;8.03,-4.02,;9.62,-4.02,)|
BDBM322304 COc1ccc2sc(cc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322302 COc1ccc2cc(sc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322300 O=C(NC1C2CCN(CC2)C11CC1)c1cc2cc(ccc2s1)C1CC1
BDBM322298 O=C(NC1C2CCN(CC2)C11CC1)c1cc2ccc(cc2s1)C1CC1
BDBM322271 O=C(NC1C2CCN(CC2)C11CC1)c1cc2ccccc2s1
BDBM322275 Fc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322294 Cc1ccc2sc(cc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM50232613 Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(22.65,-23.58,;21.11,-23.58,;20.35,-24.92,;18.81,-24.91,;18.04,-23.58,;16.5,-23.58,;15.73,-24.91,;16.35,-26.32,;15.21,-27.34,;13.88,-26.57,;13.86,-27.99,;11.7,-27.45,;11.71,-25.65,;12.27,-24.38,;12.35,-25.9,;10.95,-26.66,;10.63,-28.21,;14.2,-25.07,;18.8,-22.24,;20.34,-22.24,)|
BDBM50232615 Cc1nccnc1NC1=NC[C@@]2(CN3CCC2CC3)O1 |r,wU:11.21,t:9,TLB:19:11:15.14:17.18,THB:10:11:15.14:17.18,(8.41,-30.01,;9.19,-31.34,;10.73,-31.33,;11.5,-32.68,;10.73,-34.01,;9.19,-34.01,;8.42,-32.67,;6.88,-32.67,;6.11,-34.01,;6.73,-35.42,;5.59,-36.44,;4.25,-35.67,;4.24,-37.09,;2.07,-36.55,;2.08,-34.75,;2.65,-33.47,;2.73,-35,;1.33,-35.76,;1,-37.31,;4.58,-34.17,)|
BDBM322156 CC1(C)C(NC(=O)c2cc3ccccc3s2)C2CCN1CC2 |(3.67,-2.1,;3.67,-.56,;2.34,-1.33,;2.9,.77,;1.36,.77,;.59,-.56,;1.36,-1.9,;-.95,-.56,;-1.85,-1.81,;-3.32,-1.33,;-4.65,-2.1,;-5.98,-1.33,;-5.98,.21,;-4.65,.98,;-3.32,.21,;-1.85,.68,;3.67,2.1,;4.71,1.59,;5.28,.59,;5.21,-.56,;5.98,.77,;5.21,2.1,)|
BDBM50232616 COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(48.39,-32.21,;47.62,-33.55,;46.09,-33.55,;45.32,-34.89,;43.78,-34.89,;43.01,-33.55,;41.47,-33.55,;40.7,-34.88,;41.32,-36.29,;40.18,-37.32,;38.84,-36.55,;38.83,-37.96,;36.66,-37.43,;36.67,-35.63,;37.24,-34.35,;37.31,-35.88,;35.92,-36.64,;35.59,-38.19,;39.17,-35.04,;43.78,-32.21,;45.31,-32.21,)|
BDBM50232593 C1N=C(Nc2cnccn2)OC11CN2CCC1CC2 |t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)|
BDBM50232595 C1N=C(Nc2ncccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(52.08,-7.56,;53.22,-6.53,;52.6,-5.12,;53.37,-3.79,;54.91,-3.79,;55.68,-5.13,;57.22,-5.13,;57.98,-3.79,;57.21,-2.45,;55.68,-2.46,;51.07,-5.28,;50.75,-6.79,;50.73,-8.2,;48.57,-7.67,;48.58,-5.86,;49.15,-4.59,;49.22,-6.12,;47.82,-6.87,;47.5,-8.43,)|
BDBM50232597 C1N=C(Nc2cncnc2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(16.17,-17.15,;17.32,-16.12,;16.69,-14.71,;17.47,-13.38,;19.01,-13.38,;19.77,-14.72,;21.32,-14.72,;22.08,-13.38,;21.31,-12.04,;19.77,-12.05,;15.16,-14.87,;14.84,-16.38,;14.83,-17.79,;12.66,-17.26,;12.67,-15.46,;13.24,-14.18,;13.31,-15.71,;11.91,-16.47,;11.59,-18.02,)|
BDBM50232599 CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:12.21,t:9,TLB:20:12:16.15:18.19,THB:11:12:16.15:18.19,(58.53,-10.45,;56.99,-10.45,;56.22,-9.12,;56.22,-11.78,;56.99,-13.12,;56.22,-14.46,;54.68,-14.45,;53.92,-13.12,;52.38,-13.12,;51.61,-14.45,;52.23,-15.86,;51.09,-16.88,;49.76,-16.11,;49.74,-17.52,;47.58,-16.99,;47.59,-15.19,;48.16,-13.92,;48.23,-15.44,;46.84,-16.2,;46.51,-17.75,;50.08,-14.61,;54.68,-11.79,)|
BDBM50232601 COc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(56.71,-39.75,;57.48,-41.09,;56.71,-42.42,;55.17,-42.43,;54.41,-43.76,;52.87,-43.76,;52.1,-45.1,;52.72,-46.51,;51.57,-47.53,;50.24,-46.76,;50.23,-48.18,;48.06,-47.64,;48.07,-45.84,;48.64,-44.56,;48.71,-46.09,;47.31,-46.85,;46.99,-48.4,;50.56,-45.26,;55.18,-45.1,;56.72,-45.1,;57.49,-43.77,)|
BDBM322286 Clc1ccc2cc(sc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322288 Clc1ccc2sc(cc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM50232594 C1N=C(Nc2cc(ncn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wD:17.19,t:1,TLB:0:17:20.21:24.23,THB:16:17:20.21:24.23,(15.47,-25.27,;15.91,-23.79,;14.64,-22.92,;14.61,-21.38,;15.93,-20.58,;15.89,-19.04,;17.21,-18.24,;18.57,-18.98,;18.6,-20.53,;17.28,-21.33,;17.16,-16.7,;18.48,-15.9,;18.45,-14.36,;17.09,-13.62,;15.77,-14.43,;15.82,-15.97,;13.42,-23.85,;13.93,-25.31,;14.79,-26.41,;13.02,-27.37,;12.76,-28.49,;11.95,-27.32,;12.44,-25.93,;11.22,-24.85,;11.51,-26.06,)|
BDBM50232602 Clc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:8.17,t:5,TLB:16:8:12.11:14.15,THB:7:8:12.11:14.15,(45.28,-41.37,;44.51,-42.71,;42.97,-42.71,;42.21,-44.05,;40.67,-44.05,;39.89,-45.38,;40.52,-46.79,;39.37,-47.82,;38.04,-47.05,;38.03,-48.46,;35.86,-47.93,;35.87,-46.12,;36.44,-44.85,;36.51,-46.38,;35.11,-47.13,;34.79,-48.69,;38.36,-45.54,;42.97,-45.39,;44.52,-45.39,;45.28,-44.05,)|
BDBM50232603 Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:8.17,t:5,TLB:16:8:12.11:14.15,THB:7:8:12.11:14.15,(24.2,-40.79,;23.43,-42.13,;21.89,-42.13,;21.13,-43.47,;19.59,-43.46,;18.81,-44.8,;19.44,-46.21,;18.29,-47.24,;16.96,-46.47,;16.95,-47.88,;14.78,-47.34,;14.79,-45.54,;15.36,-44.27,;15.43,-45.79,;14.03,-46.55,;13.71,-48.11,;17.28,-44.96,;21.89,-44.8,;23.44,-44.81,;24.2,-43.47,)|
BDBM50232604 C1N=C(Nc2cnc(cn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(5.45,-45.54,;6.6,-44.51,;5.98,-43.11,;6.75,-41.77,;8.29,-41.77,;9.05,-40.44,;10.59,-40.43,;11.36,-41.77,;10.6,-43.11,;9.06,-43.11,;12.9,-41.77,;13.67,-43.11,;15.21,-43.11,;15.99,-41.77,;15.21,-40.43,;13.67,-40.44,;4.44,-43.26,;4.12,-44.77,;4.11,-46.18,;1.94,-45.65,;1.95,-43.85,;2.52,-42.57,;2.59,-44.1,;1.2,-44.86,;.87,-46.41,)|
BDBM50232605 Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(59.32,-34.01,;57.78,-34.01,;57.01,-35.35,;55.47,-35.35,;54.7,-34.01,;53.16,-34.01,;52.39,-35.34,;53.01,-36.75,;51.87,-37.78,;50.53,-37.01,;50.52,-38.42,;48.35,-37.89,;48.36,-36.08,;48.93,-34.81,;49,-36.34,;47.61,-37.09,;47.28,-38.65,;50.85,-35.5,;55.47,-32.67,;57,-32.67,)|
BDBM50232606 Cc1cncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(34.42,-36.17,;33.64,-34.83,;34.41,-33.5,;33.64,-32.16,;32.1,-32.16,;31.34,-33.49,;29.79,-33.49,;29.02,-34.83,;29.65,-36.24,;28.5,-37.27,;27.17,-36.49,;27.15,-37.91,;24.99,-37.37,;25,-35.57,;25.56,-34.29,;25.64,-35.82,;24.24,-36.58,;23.92,-38.14,;27.49,-34.99,;32.1,-34.83,)|
BDBM50232607 Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(23.81,-33.08,;22.27,-33.08,;21.5,-34.42,;19.96,-34.42,;19.19,-33.08,;17.65,-33.08,;16.88,-34.41,;17.5,-35.82,;16.36,-36.85,;15.02,-36.08,;15.01,-37.49,;12.84,-36.96,;12.85,-35.15,;13.42,-33.88,;13.5,-35.41,;12.1,-36.16,;11.77,-37.72,;15.35,-34.57,;19.96,-31.74,;21.5,-31.74,)|
BDBM50232609 C1N=C(Nc2nccc(n2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(38.44,-28.23,;39.58,-27.21,;38.96,-25.8,;39.73,-24.47,;41.27,-24.47,;42.04,-25.8,;43.58,-25.8,;44.34,-24.47,;43.57,-23.13,;42.04,-23.13,;44.34,-21.8,;45.89,-21.8,;46.66,-20.47,;45.88,-19.13,;44.33,-19.13,;43.57,-20.47,;37.43,-25.96,;37.11,-27.46,;37.09,-28.88,;34.93,-28.34,;34.94,-26.54,;35.51,-25.27,;35.58,-26.79,;34.18,-27.55,;33.86,-29.1,)|
BDBM50232610 COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(35.32,-21.48,;34.55,-22.82,;33.02,-22.82,;32.25,-24.16,;30.71,-24.16,;29.95,-22.82,;28.4,-22.82,;27.63,-24.15,;28.26,-25.56,;27.11,-26.59,;25.78,-25.82,;25.77,-27.23,;23.6,-26.69,;23.61,-24.89,;24.18,-23.62,;24.25,-25.14,;22.86,-25.9,;22.53,-27.46,;26.1,-24.31,;30.71,-21.49,;32.25,-21.48,)|
BDBM50232611 C1N=C(Nc2ncc3ccccc3n2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:19.18:21.22,THB:0:15:19.18:21.22,(28.62,-8.14,;29.77,-7.11,;29.14,-5.71,;29.91,-4.37,;31.46,-4.37,;32.22,-5.71,;33.76,-5.71,;34.53,-4.38,;36.07,-4.38,;36.84,-3.04,;36.06,-1.7,;34.52,-1.7,;33.76,-3.04,;32.22,-3.04,;27.61,-5.87,;27.29,-7.37,;27.28,-8.78,;25.11,-8.25,;25.12,-6.45,;25.69,-5.17,;25.76,-6.7,;24.37,-7.46,;24.04,-9.01,)|
BDBM50232612 C1N=C(Nc2cc3cccnc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:19.18:21.22,THB:0:15:19.18:21.22,(16.97,-7.96,;18.11,-6.94,;17.49,-5.53,;18.26,-4.19,;19.81,-4.2,;20.57,-2.86,;22.11,-2.86,;22.87,-1.52,;24.41,-1.52,;25.19,-2.86,;24.42,-4.2,;22.88,-4.2,;22.11,-5.53,;20.57,-5.53,;15.96,-5.69,;15.64,-7.19,;15.62,-8.6,;13.46,-8.07,;13.47,-6.27,;14.04,-4.99,;14.11,-6.52,;12.71,-7.28,;12.39,-8.83,)|
BDBM322290 Clc1cc2cc(sc2cc1Cl)C(=O)NC1C2CCN(CC2)C11CC1
BDBM50232596 C1N=C(Nc2ccncn2)OC11CN2CCC1CC2 |t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(5.42,-16.68,;6.57,-15.65,;5.95,-14.24,;6.72,-12.9,;8.26,-12.91,;9.02,-11.57,;10.56,-11.57,;11.33,-12.91,;10.57,-14.24,;9.03,-14.24,;4.41,-14.4,;4.09,-15.9,;4.08,-17.32,;1.91,-16.78,;1.92,-14.98,;2.49,-13.7,;2.56,-15.23,;1.16,-15.99,;.84,-17.55,)|
BDBM50232598 Cc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(45.92,-10.63,;45.15,-11.97,;45.92,-13.31,;45.15,-14.64,;43.61,-14.64,;42.85,-13.3,;41.31,-13.3,;40.53,-14.64,;41.16,-16.04,;40.01,-17.07,;38.68,-16.3,;38.67,-17.71,;36.5,-17.18,;36.51,-15.38,;37.08,-14.1,;37.15,-15.63,;35.76,-16.39,;35.43,-17.94,;39,-14.8,;43.61,-11.97,)|
BDBM50232600 COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:11.20,t:8,TLB:19:11:15.14:17.18,THB:10:11:15.14:17.18,(10.08,-19.52,;10.85,-20.85,;10.08,-22.18,;10.85,-23.52,;10.08,-24.86,;8.54,-24.86,;7.78,-23.52,;6.24,-23.52,;5.46,-24.85,;6.09,-26.26,;4.94,-27.29,;3.61,-26.52,;3.6,-27.93,;1.43,-27.39,;1.44,-25.59,;2.01,-24.32,;2.08,-25.85,;.69,-26.6,;.36,-28.16,;3.93,-25.01,;8.54,-22.19,)|
BDBM322356 FC(F)(F)Oc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322296 FC(F)(F)c1ccc2sc(cc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322280 FC(F)(F)c1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322283 Nc1ccc2cc(sc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322253 CC1(C)[C@H](NC(=O)c2cnc3occc3c2)C2CCN1CC2 |wU:3.3,(-1.65,-1.64,;-3.19,-1.64,;-2.42,-2.98,;-3.19,-.1,;-1.85,.67,;-.52,-.1,;-.52,-1.64,;.82,.67,;.82,2.21,;2.15,2.98,;3.48,2.21,;4.95,2.68,;5.85,1.44,;4.95,.19,;3.48,.67,;2.15,-.1,;-4.52,.67,;-5.16,-.29,;-5.16,-1.45,;-4.52,-2.41,;-5.85,-1.64,;-5.85,-.1,)|
BDBM322361 CC1(C)[C@H](NC(=O)c2cc3cc(F)c(Cl)c(F)c3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.31,;4.34,-.77,;3.01,-1.54,;3.57,.56,;2.03,.56,;1.26,-.77,;2.03,-2.1,;-.28,-.77,;-1.18,-2.02,;-2.65,-1.54,;-3.98,-2.31,;-5.32,-1.54,;-6.65,-2.31,;-5.32,,;-6.65,.77,;-3.98,.77,;-3.98,2.31,;-2.65,,;-1.18,.48,;4.34,1.9,;5.37,1.38,;5.95,.38,;5.88,-.77,;6.65,.56,;5.88,1.9,)|
BDBM322362 Cc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:13.14,(-4.65,2.31,;-4.65,.77,;-5.98,,;-5.98,-1.54,;-4.65,-2.31,;-3.32,-1.54,;-1.85,-2.02,;-.95,-.77,;-1.85,.48,;-3.32,,;.59,-.77,;1.36,-2.1,;1.36,.56,;2.9,.56,;3.67,1.9,;4.71,1.38,;5.28,.38,;5.21,-.77,;5.98,.56,;5.21,1.9,;3.67,-.77,;3.67,-2.31,;2.34,-1.54,)|
BDBM322363 CC1(C)[C@H](NC(=O)c2cc3cccc(CC(F)(F)F)c3s2)C2CCN1CC2 |wD:3.3,(4.34,-3.46,;4.34,-1.93,;3.01,-2.7,;3.57,-.59,;2.03,-.59,;1.26,-1.93,;2.03,-3.26,;-.28,-1.93,;-1.18,-3.17,;-2.65,-2.7,;-3.98,-3.46,;-5.32,-2.7,;-5.32,-1.16,;-3.98,-.38,;-3.98,1.16,;-5.32,1.93,;-6.65,2.7,;-6.65,1.16,;-5.32,3.46,;-2.65,-1.16,;-1.18,-.68,;4.34,.74,;5.37,.23,;5.95,-.77,;5.88,-1.93,;6.65,-.59,;5.88,.74,)|
BDBM50232608 Cc1cccc(c1)-c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:15.25,t:13,TLB:23:15:19.18:21.22,THB:14:15:19.18:21.22,(60.25,-21.45,;59.49,-22.79,;60.27,-24.13,;59.49,-25.47,;57.95,-25.47,;57.18,-24.13,;57.95,-22.8,;55.65,-24.13,;54.88,-25.47,;53.34,-25.47,;52.58,-24.13,;51.04,-24.13,;50.27,-25.46,;50.89,-26.87,;49.75,-27.9,;48.42,-27.13,;48.4,-28.54,;46.24,-28.01,;46.25,-26.21,;46.81,-24.93,;46.89,-26.46,;45.49,-27.21,;45.17,-28.77,;48.74,-25.62,;53.34,-22.8,;54.88,-22.79,)|
BDBM50232614 C1N=C(Nc2cnccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)|
BDBM322260 CC1(C)[C@H](NC(=O)c2cc3ccsc3cn2)C2CCN1CC2 |wU:3.3,(-1.65,-1.64,;-3.19,-1.64,;-2.42,-2.98,;-3.19,-.1,;-1.85,.67,;-.52,-.1,;-.52,-1.64,;.82,.67,;2.15,-.1,;3.48,.67,;4.95,.19,;5.85,1.44,;4.95,2.68,;3.48,2.21,;2.15,2.98,;.82,2.21,;-4.52,.67,;-5.16,-.29,;-5.16,-1.45,;-4.52,-2.41,;-5.85,-1.64,;-5.85,-.1,)|
BDBM322365 CC1(C)[C@H](NC(=O)c2cc3cccc(-c4nccs4)c3s2)C2CCN1CC2 |wD:3.3,(3.67,-3.49,;3.67,-1.95,;2.34,-2.72,;2.9,-.62,;1.36,-.62,;.59,-1.95,;1.36,-3.29,;-.95,-1.95,;-1.85,-3.2,;-3.32,-2.72,;-4.65,-3.49,;-5.98,-2.72,;-5.98,-1.18,;-4.65,-.41,;-4.65,1.13,;-5.9,2.03,;-5.42,3.49,;-3.88,3.49,;-3.4,2.03,;-3.32,-1.18,;-1.85,-.71,;3.67,.71,;4.71,.2,;5.28,-.8,;5.21,-1.95,;5.98,-.62,;5.21,.71,)|
BDBM322368 CC1(C)[C@H](NC(=O)c2cc3cccc(-c4ccccc4)c3s2)C2CCN1CC2 |wD:3.3,(3.67,-3.85,;3.67,-2.31,;2.34,-3.08,;2.9,-.98,;1.36,-.98,;.59,-2.31,;1.36,-3.64,;-.95,-2.31,;-1.85,-3.56,;-3.32,-3.08,;-4.65,-3.85,;-5.98,-3.08,;-5.98,-1.54,;-4.65,-.77,;-4.65,.77,;-5.98,1.54,;-5.98,3.08,;-4.65,3.85,;-3.32,3.08,;-3.32,1.54,;-3.32,-1.54,;-1.85,-1.06,;3.67,.36,;4.71,-.16,;5.28,-1.16,;5.21,-2.31,;5.98,-.98,;5.21,.36,)|
BDBM322369 CC1(CC1)c1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:16.18,(-3.32,.77,;-4.65,1.54,;-5.98,2.31,;-4.65,3.08,;-4.65,,;-5.98,-.77,;-5.98,-2.31,;-4.65,-3.08,;-3.32,-2.31,;-1.85,-2.79,;-.95,-1.54,;-1.85,-.29,;-3.32,-.77,;.59,-1.54,;1.36,-2.87,;1.36,-.21,;2.9,-.21,;3.67,1.13,;4.71,.61,;5.28,-.39,;5.21,-1.54,;5.98,-.21,;5.21,1.13,;3.67,-1.54,;3.67,-3.08,;2.34,-2.31,)|
BDBM322263 CC1(C)[C@H](NC(=O)c2cc3ccc(Br)cc3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.1,;4.34,-.56,;3.01,-1.33,;3.57,.77,;2.03,.77,;1.26,-.56,;2.03,-1.9,;-.28,-.56,;-1.18,-1.81,;-2.65,-1.33,;-3.98,-2.1,;-5.32,-1.33,;-5.32,.21,;-6.65,.98,;-3.98,.98,;-2.65,.21,;-1.18,.68,;4.34,2.1,;5.37,1.59,;5.95,.59,;5.88,-.56,;6.65,.77,;5.88,2.1,)|
BDBM322265 CC1(C)[C@H](NC(=O)c2cc3ccc(cc3s2)S(C)(=O)=O)C2CCN1CC2 |wD:3.3,(5.01,-2.21,;5.01,-.67,;3.67,-1.44,;4.24,.67,;2.7,.67,;1.93,-.67,;2.7,-2,;.39,-.67,;-.52,-1.91,;-1.98,-1.44,;-3.32,-2.21,;-4.65,-1.44,;-4.65,.1,;-3.32,.87,;-1.98,.1,;-.52,.58,;-5.98,.87,;-7.32,1.64,;-5.21,2.21,;-6.75,-.46,;5.01,2,;6.04,1.49,;6.62,.49,;6.55,-.67,;7.32,.67,;6.55,2,)|
BDBM322268 COc1ccc2cc(sc2c1F)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:15.16,(-7.32,,;-5.98,.77,;-4.65,,;-4.65,-1.54,;-3.32,-2.31,;-1.98,-1.54,;-.52,-2.02,;.39,-.77,;-.52,.48,;-1.98,,;-3.32,.77,;-3.32,2.31,;1.93,-.77,;2.7,-2.1,;2.7,.56,;4.24,.56,;5.01,1.9,;6.04,1.38,;6.62,.38,;6.55,-.77,;7.32,.56,;6.55,1.9,;5.01,-.77,;5.01,-2.31,;3.67,-1.54,)|
BDBM322269 Cc1ccc2cc(sc2c1Cl)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:14.15,(-6.65,.77,;-5.32,,;-5.32,-1.54,;-3.98,-2.31,;-2.65,-1.54,;-1.18,-2.02,;-.28,-.77,;-1.18,.48,;-2.65,,;-3.98,.77,;-3.98,2.31,;1.26,-.77,;2.03,-2.1,;2.03,.56,;3.57,.56,;4.34,1.9,;5.37,1.38,;5.95,.38,;5.88,-.77,;6.65,.56,;5.88,1.9,;4.34,-.77,;4.34,-2.31,;3.01,-1.54,)|
BDBM322270 Cc1ccc2cc(sc2c1F)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:14.15,(-6.65,.77,;-5.32,,;-5.32,-1.54,;-3.98,-2.31,;-2.65,-1.54,;-1.18,-2.02,;-.28,-.77,;-1.18,.48,;-2.65,,;-3.98,.77,;-3.98,2.31,;1.26,-.77,;2.03,-2.1,;2.03,.56,;3.57,.56,;4.34,1.9,;5.37,1.38,;5.95,.38,;5.88,-.77,;6.65,.56,;5.88,1.9,;4.34,-.77,;4.34,-2.31,;3.01,-1.54,)|
BDBM322377 Cc1ccc2cc(sc2c1C1CC1)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:16.18,(-6.65,.1,;-5.32,-.67,;-5.32,-2.21,;-3.98,-2.98,;-2.65,-2.21,;-1.18,-2.68,;-.28,-1.44,;-1.18,-.19,;-2.65,-.67,;-3.98,.1,;-3.98,1.64,;-4.75,2.98,;-3.21,2.98,;1.26,-1.44,;2.03,-2.77,;2.03,-.1,;3.57,-.1,;4.34,1.23,;5.37,.72,;5.95,-.28,;5.88,-1.44,;6.65,-.1,;5.88,1.23,;4.34,-1.44,;4.34,-2.98,;3.01,-2.21,)|
BDBM322273 Clc1ccc(cc1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322274 Clc1cccc2cc(sc12)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322277 O=C(NC1C2CCN(CC2)C11CC1)c1ccc2ccsc2c1
BDBM322278 O=C(NC1C2CCN(CC2)C11CC1)c1ccc2occc2c1
BDBM322279 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1ccc2occc2c1
BDBM322380 COCc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:15.16,(-5.98,3.46,;-5.98,1.93,;-4.65,1.16,;-4.65,-.38,;-5.98,-1.16,;-5.98,-2.7,;-4.65,-3.46,;-3.32,-2.7,;-1.85,-3.17,;-.95,-1.93,;-1.85,-.68,;-3.32,-1.16,;.59,-1.93,;1.36,-3.26,;1.36,-.59,;2.9,-.59,;3.67,.74,;4.71,.23,;5.28,-.77,;5.21,-1.93,;5.98,-.59,;5.21,.74,;3.67,-1.93,;3.67,-3.46,;2.34,-2.7,)|
BDBM322282 Fc1ccc2cc(sc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322285 Fc1ccc2sc(cc2c1)C(=O)NC1C2CCN(CC2)C11CC1
BDBM322386 Nc1ncc2cc(sc2n1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322387 Clc1ccc2cc(sc2c1Cl)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322388 Fc1c(Cl)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322389 FC(F)(F)c1c(Cl)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322391 COc1ccc2cc(sc2c1Cl)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322392 COc1ccc2cc(sc2c1F)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322192 CC1(C)C(NC(=O)c2ccc(Cl)cc2)C2CCN1CC2 |(-1.9,2.98,;-2.67,1.64,;-1.13,1.64,;-2.67,.1,;-1.33,-.67,;,.1,;,1.64,;1.33,-.67,;2.67,.1,;4,-.67,;4,-2.21,;5.33,-2.98,;2.67,-2.98,;1.33,-2.21,;-4,-.67,;-4.64,.29,;-4.64,1.45,;-4,2.41,;-5.33,1.64,;-5.33,.1,)|
BDBM322393 Cc1ccc2cc(sc2c1Cl)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322509 COc1c(ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1)C1CC1
BDBM322193 CC1(C)[C@H](NC(=O)c2cc3cccc(Cl)c3s2)C2CCN1CC2 |wD:3.3,(3.67,-2.31,;3.67,-.77,;2.34,-1.54,;2.9,.56,;1.36,.56,;.59,-.77,;1.36,-2.1,;-.95,-.77,;-1.85,-2.02,;-3.32,-1.54,;-4.65,-2.31,;-5.98,-1.54,;-5.98,,;-4.65,.77,;-4.65,2.31,;-3.32,,;-1.85,.48,;3.67,1.9,;4.71,1.38,;5.28,.38,;5.21,-.77,;5.98,.56,;5.21,1.9,)|
BDBM322195 CC1(C)[C@H](NC(=O)c2cc3cccc(F)c3s2)C2CCN1CC2 |wD:3.3,(3.67,-2.31,;3.67,-.77,;2.34,-1.54,;2.9,.56,;1.36,.56,;.59,-.77,;1.36,-2.1,;-.95,-.77,;-1.85,-2.02,;-3.32,-1.54,;-4.65,-2.31,;-5.98,-1.54,;-5.98,,;-4.65,.77,;-4.65,2.31,;-3.32,,;-1.85,.48,;3.67,1.9,;4.71,1.38,;5.28,.38,;5.21,-.77,;5.98,.56,;5.21,1.9,)|
BDBM322197 CC1(C)[C@H](NC(=O)c2ccc3ccsc3c2)C2CCN1CC2 |wD:3.3,(-2.42,2.98,;-3.19,1.64,;-1.65,1.64,;-3.19,.1,;-1.85,-.67,;-.52,.1,;-.52,1.64,;.82,-.67,;.82,-2.21,;2.15,-2.98,;3.48,-2.21,;4.95,-2.68,;5.85,-1.44,;4.95,-.19,;3.48,-.67,;2.15,.1,;-4.52,-.67,;-5.16,.29,;-5.16,1.45,;-4.52,2.41,;-5.85,1.64,;-5.85,.1,)|
BDBM322199 CC1(C)[C@H](NC(=O)c2ccc3occc3c2)C2CCN1CC2 |wU:3.3,(-1.65,-1.64,;-3.19,-1.64,;-2.42,-2.98,;-3.19,-.1,;-1.85,.67,;-.52,-.1,;-.52,-1.64,;.82,.67,;.82,2.21,;2.15,2.98,;3.48,2.21,;4.95,2.68,;5.85,1.44,;4.95,.19,;3.48,.67,;2.15,-.1,;-4.52,.67,;-5.16,-.29,;-5.16,-1.45,;-4.52,-2.41,;-5.85,-1.64,;-5.85,-.1,)|
BDBM322201 CC1(C)[C@H](NC(=O)c2cc3cccc(c3s2)C(F)(F)F)C2CCN1CC2 |wD:3.3,(3.67,-3.08,;3.67,-1.54,;2.34,-2.31,;2.9,-.21,;1.36,-.21,;.59,-1.54,;1.36,-2.87,;-.95,-1.54,;-1.85,-2.79,;-3.32,-2.31,;-4.65,-3.08,;-5.98,-2.31,;-5.98,-.77,;-4.65,,;-3.32,-.77,;-1.85,-.29,;-4.65,1.54,;-3.32,2.31,;-4.65,3.08,;-5.98,2.31,;3.67,1.13,;4.71,.61,;5.28,-.39,;5.21,-1.54,;5.98,-.21,;5.21,1.13,)|
BDBM322203 CC1(C)[C@H](NC(=O)c2cc3ccc(F)cc3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.1,;4.34,-.56,;3.01,-1.33,;3.57,.77,;2.03,.77,;1.26,-.56,;2.03,-1.9,;-.28,-.56,;-1.18,-1.81,;-2.65,-1.33,;-3.98,-2.1,;-5.32,-1.33,;-5.32,.21,;-6.65,.98,;-3.98,.98,;-2.65,.21,;-1.18,.68,;4.34,2.1,;5.37,1.59,;5.95,.59,;5.88,-.56,;6.65,.77,;5.88,2.1,)|
BDBM322306 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2ccoc2cn1
BDBM322308 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2OCCOc2cn1
BDBM322310 Cc1csc2ccc(cc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322205 CC1(C)[C@H](NC(=O)c2cc3ccc(cc3s2)C#N)C2CCN1CC2 |wD:3.3,(5.01,-2.1,;5.01,-.56,;3.67,-1.33,;4.24,.77,;2.7,.77,;1.93,-.56,;2.7,-1.9,;.39,-.56,;-.52,-1.81,;-1.98,-1.33,;-3.32,-2.1,;-4.65,-1.33,;-4.65,.21,;-3.32,.98,;-1.98,.21,;-.52,.68,;-5.98,.98,;-7.32,1.75,;5.01,2.1,;6.04,1.59,;6.62,.59,;6.55,-.56,;7.32,.77,;6.55,2.1,)|
BDBM322207 CC1(C)[C@H](NC(=O)c2cc3ccc(cc3s2)C(F)(F)F)C2CCN1CC2 |wD:3.3,(5.01,-2.31,;5.01,-.77,;3.67,-1.54,;4.24,.56,;2.7,.56,;1.93,-.77,;2.7,-2.1,;.39,-.77,;-.52,-2.02,;-1.98,-1.54,;-3.32,-2.31,;-4.65,-1.54,;-4.65,,;-3.32,.77,;-1.98,,;-.52,.48,;-5.98,.77,;-5.98,2.31,;-7.32,1.54,;-7.32,,;5.01,1.9,;6.04,1.38,;6.62,.38,;6.55,-.77,;7.32,.56,;6.55,1.9,)|
BDBM322209 CC1(C)[C@H](NC(=O)c2cc3cc(F)ccc3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.1,;4.34,-.56,;3.01,-1.33,;3.57,.77,;2.03,.77,;1.26,-.56,;2.03,-1.9,;-.28,-.56,;-1.18,-1.81,;-2.65,-1.33,;-3.98,-2.1,;-5.32,-1.33,;-6.65,-2.1,;-5.32,.21,;-3.98,.98,;-2.65,.21,;-1.18,.68,;4.34,2.1,;5.37,1.59,;5.95,.59,;5.88,-.56,;6.65,.77,;5.88,2.1,)|
BDBM322311 Cc1csc2cc(ccc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322312 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1ccc2cc[nH]c2c1
BDBM322211 CC1(C)[C@H](NC(=O)c2cc3ccc(Cl)cc3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.1,;4.34,-.56,;3.01,-1.33,;3.57,.77,;2.03,.77,;1.26,-.56,;2.03,-1.9,;-.28,-.56,;-1.18,-1.81,;-2.65,-1.33,;-3.98,-2.1,;-5.32,-1.33,;-5.32,.21,;-6.65,.98,;-3.98,.98,;-2.65,.21,;-1.18,.68,;4.34,2.1,;5.37,1.59,;5.95,.59,;5.88,-.56,;6.65,.77,;5.88,2.1,)|
BDBM322213 CC1(C)[C@H](NC(=O)c2cc3cc(Cl)ccc3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.1,;4.34,-.56,;3.01,-1.33,;3.57,.77,;2.03,.77,;1.26,-.56,;2.03,-1.9,;-.28,-.56,;-1.18,-1.81,;-2.65,-1.33,;-3.98,-2.1,;-5.32,-1.33,;-6.65,-2.1,;-5.32,.21,;-3.98,.98,;-2.65,.21,;-1.18,.68,;4.34,2.1,;5.37,1.59,;5.95,.59,;5.88,-.56,;6.65,.77,;5.88,2.1,)|
BDBM322215 CC1(C)[C@H](NC(=O)c2cc3cc(Cl)c(Cl)cc3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.1,;4.34,-.56,;3.01,-1.33,;3.57,.77,;2.03,.77,;1.26,-.56,;2.03,-1.9,;-.28,-.56,;-1.18,-1.81,;-2.65,-1.33,;-3.98,-2.1,;-5.32,-1.33,;-6.65,-2.1,;-5.32,.21,;-6.65,.98,;-3.98,.98,;-2.65,.21,;-1.18,.68,;4.34,2.1,;5.37,1.59,;5.95,.59,;5.88,-.56,;6.65,.77,;5.88,2.1,)|
BDBM322319 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1ccc2sccc2c1
BDBM322320 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1ccc2ccoc2c1
BDBM322321 Cc1nc2cc(ccc2o1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322322 Cc1nc2ccc(cc2o1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322217 Cc1ccc2cc(sc2c1)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:13.14,(-6.65,.98,;-5.32,.21,;-5.32,-1.33,;-3.98,-2.1,;-2.65,-1.33,;-1.18,-1.81,;-.28,-.56,;-1.18,.68,;-2.65,.21,;-3.98,.98,;1.26,-.56,;2.03,-1.9,;2.03,.77,;3.57,.77,;4.34,2.1,;5.37,1.59,;5.95,.59,;5.88,-.56,;6.65,.77,;5.88,2.1,;4.34,-.56,;4.34,-2.1,;3.01,-1.33,)|
BDBM322219 Cc1ccc2sc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:13.14,(-6.65,-2.1,;-5.32,-1.33,;-5.32,.21,;-3.98,.98,;-2.65,.21,;-1.18,.68,;-.28,-.56,;-1.18,-1.81,;-2.65,-1.33,;-3.98,-2.1,;1.26,-.56,;2.03,-1.9,;2.03,.77,;3.57,.77,;4.34,2.1,;5.37,1.59,;5.95,.59,;5.88,-.56,;6.65,.77,;5.88,2.1,;4.34,-.56,;4.34,-2.1,;3.01,-1.33,)|
BDBM322222 CC1(C)[C@H](NC(=O)c2cc3cc(ccc3s2)C(F)(F)F)C2CCN1CC2 |wD:3.3,(5.01,-1.33,;5.01,.21,;3.67,-.56,;4.24,1.54,;2.7,1.54,;1.93,.21,;2.7,-1.13,;.39,.21,;-.52,-1.04,;-1.98,-.56,;-3.32,-1.33,;-4.65,-.56,;-4.65,.98,;-3.32,1.75,;-1.98,.98,;-.52,1.45,;-5.98,-1.33,;-7.32,-2.1,;-5.98,-2.87,;-7.32,-.56,;5.01,2.87,;6.04,2.36,;6.62,1.36,;6.55,.21,;7.32,1.54,;6.55,2.87,)|
BDBM322327 Cc1cc2cc(ccc2o1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322328 Clc1cc2cc(ccc2o1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322330 Clc1coc2ccc(cc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322331 Cn1cnc2cc(ccc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322333 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2ccsc2cn1
BDBM322224 CC1(C)[C@H](NC(=O)c2cc3ccc(cc3s2)C2CC2)C2CCN1CC2 |wD:3.3,(5.11,-2.21,;5.11,-.67,;3.78,-1.44,;4.34,.67,;2.8,.67,;2.03,-.67,;2.8,-2,;.49,-.67,;-.41,-1.91,;-1.88,-1.44,;-3.21,-2.21,;-4.55,-1.44,;-4.55,.1,;-3.21,.87,;-1.88,.1,;-.41,.58,;-5.88,.87,;-7.42,.87,;-6.65,2.21,;5.11,2,;6.14,1.49,;6.72,.49,;6.65,-.67,;7.42,.67,;6.65,2,)|
BDBM322226 CC1(C)[C@H](NC(=O)c2cc3cc(ccc3s2)C2CC2)C2CCN1CC2 |wD:3.3,(5.11,-1.44,;5.11,.1,;3.78,-.67,;4.34,1.44,;2.8,1.44,;2.03,.1,;2.8,-1.23,;.49,.1,;-.41,-1.14,;-1.88,-.67,;-3.21,-1.44,;-4.55,-.67,;-4.55,.87,;-3.21,1.64,;-1.88,.87,;-.41,1.35,;-5.88,-1.44,;-6.65,-2.77,;-7.42,-1.44,;5.11,2.77,;6.14,2.26,;6.72,1.26,;6.65,.1,;7.42,1.44,;6.65,2.77,)|
BDBM322228 COc1ccc2cc(sc2c1)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:14.15,(-7.32,.21,;-5.98,.98,;-4.65,.21,;-4.65,-1.33,;-3.32,-2.1,;-1.98,-1.33,;-.52,-1.81,;.39,-.56,;-.52,.68,;-1.98,.21,;-3.32,.98,;1.93,-.56,;2.7,-1.9,;2.7,.77,;4.24,.77,;5.01,2.1,;6.04,1.59,;6.62,.59,;6.55,-.56,;7.32,.77,;6.55,2.1,;5.01,-.56,;5.01,-2.1,;3.67,-1.33,)|
BDBM322335 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2ccc(cc2s1)N1CCOCC1
BDBM322337 Brc1ccc2cc(sc2c1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322341 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2ccc(cc2s1)C1CCOCC1
BDBM322232 CC1(C)[C@H](NC(=O)c2cc3ccoc3cn2)C2CCN1CC2 |wU:3.3,(-1.65,-1.64,;-3.19,-1.64,;-2.42,-2.98,;-3.19,-.1,;-1.85,.67,;-.52,-.1,;-.52,-1.64,;.82,.67,;2.15,-.1,;3.48,.67,;4.95,.19,;5.85,1.44,;4.95,2.68,;3.48,2.21,;2.15,2.98,;.82,2.21,;-4.52,.67,;-5.16,-.29,;-5.16,-1.45,;-4.52,-2.41,;-5.85,-1.64,;-5.85,-.1,)|
BDBM322234 CC1(C)[C@H](NC(=O)c2cc3OCCOc3cn2)C2CCN1CC2 |wD:3.3,(-2.56,2.98,;-3.33,1.64,;-1.79,1.64,;-3.33,.1,;-2,-.67,;-.67,.1,;-.67,1.64,;.67,-.67,;2,.1,;3.33,-.67,;4.67,.1,;6,-.67,;6,-2.21,;4.67,-2.98,;3.33,-2.21,;2,-2.98,;.67,-2.21,;-4.67,-.67,;-5.3,.29,;-5.3,1.45,;-4.67,2.41,;-6,1.64,;-6,.1,)|
BDBM322342 Cc1ccc2cc(sc2c1F)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322343 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1ccc2OCCOc2c1
BDBM322345 CC1(C)[C@H](NC(=O)c2cc3ccc(Cl)c(Cl)c3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.31,;4.34,-.77,;3.01,-1.54,;3.57,.56,;2.03,.56,;1.26,-.77,;2.03,-2.1,;-.28,-.77,;-1.18,-2.02,;-2.65,-1.54,;-3.98,-2.31,;-5.32,-1.54,;-5.32,,;-6.65,.77,;-3.98,.77,;-3.98,2.31,;-2.65,,;-1.18,.48,;4.34,1.9,;5.37,1.38,;5.95,.38,;5.88,-.77,;6.65,.56,;5.88,1.9,)|
BDBM322346 CC1(C)[C@H](NC(=O)c2cc3ccc(Cl)c(F)c3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.31,;4.34,-.77,;3.01,-1.54,;3.57,.56,;2.03,.56,;1.26,-.77,;2.03,-2.1,;-.28,-.77,;-1.18,-2.02,;-2.65,-1.54,;-3.98,-2.31,;-5.32,-1.54,;-5.32,,;-6.65,.77,;-3.98,.77,;-3.98,2.31,;-2.65,,;-1.18,.48,;4.34,1.9,;5.37,1.38,;5.95,.38,;5.88,-.77,;6.65,.56,;5.88,1.9,)|
BDBM322347 CC1(C)[C@H](NC(=O)c2cc3ccc(Cl)c(c3s2)C(F)(F)F)C2CCN1CC2 |wD:3.3,(4.34,-3.08,;4.34,-1.54,;3.01,-2.31,;3.57,-.21,;2.03,-.21,;1.26,-1.54,;2.03,-2.87,;-.28,-1.54,;-1.18,-2.79,;-2.65,-2.31,;-3.98,-3.08,;-5.32,-2.31,;-5.32,-.77,;-6.65,,;-3.98,,;-2.65,-.77,;-1.18,-.29,;-3.98,1.54,;-2.65,2.31,;-3.98,3.08,;-5.32,2.31,;4.34,1.13,;5.37,.61,;5.95,-.39,;5.88,-1.54,;6.65,-.21,;5.88,1.13,)|
BDBM322236 Cc1csc2ccc(cc12)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wU:13.14,(5.42,-1.27,;4.95,.19,;5.85,1.44,;4.95,2.68,;3.48,2.21,;2.15,2.98,;.82,2.21,;.82,.67,;2.15,-.1,;3.48,.67,;-.52,-.1,;-.52,-1.64,;-1.85,.67,;-3.19,-.1,;-4.52,.67,;-5.16,-.29,;-5.16,-1.45,;-4.52,-2.41,;-5.85,-1.64,;-5.85,-.1,;-3.19,-1.64,;-1.65,-1.64,;-2.42,-2.98,)|
BDBM322241 CC1(C)[C@H](NC(=O)c2cc3cccnc3s2)C2CCN1CC2 |wD:3.3,(3.67,-2.1,;3.67,-.56,;2.34,-1.33,;2.9,.77,;1.36,.77,;.59,-.56,;1.36,-1.9,;-.95,-.56,;-1.85,-1.81,;-3.32,-1.33,;-4.65,-2.1,;-5.98,-1.33,;-5.98,.21,;-4.65,.98,;-3.32,.21,;-1.85,.68,;3.67,2.1,;4.71,1.59,;5.28,.59,;5.21,-.56,;5.98,.77,;5.21,2.1,)|
BDBM322349 Cc1ccc2cc(sc2c1C(F)(F)F)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:17.18,(-6.65,,;-5.32,-.77,;-5.32,-2.31,;-3.98,-3.08,;-2.65,-2.31,;-1.18,-2.79,;-.28,-1.54,;-1.18,-.29,;-2.65,-.77,;-3.98,,;-3.98,1.54,;-2.65,2.31,;-3.98,3.08,;-5.32,2.31,;1.26,-1.54,;2.03,-2.87,;2.03,-.21,;3.57,-.21,;4.34,1.13,;5.37,.61,;5.95,-.39,;5.88,-1.54,;6.65,-.21,;5.88,1.13,;4.34,-1.54,;4.34,-3.08,;3.01,-2.31,)|
BDBM322350 CC1(C)[C@H](NC(=O)c2cc3ccc(F)c(Cl)c3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.31,;4.34,-.77,;3.01,-1.54,;3.57,.56,;2.03,.56,;1.26,-.77,;2.03,-2.1,;-.28,-.77,;-1.18,-2.02,;-2.65,-1.54,;-3.98,-2.31,;-5.32,-1.54,;-5.32,,;-6.65,.77,;-3.98,.77,;-3.98,2.31,;-2.65,,;-1.18,.48,;4.34,1.9,;5.37,1.38,;5.95,.38,;5.88,-.77,;6.65,.56,;5.88,1.9,)|
BDBM322352 COc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C1(C)C |wD:14.15,(-5.98,2.7,;-4.65,1.93,;-4.65,.38,;-5.98,-.38,;-5.98,-1.93,;-4.65,-2.7,;-3.32,-1.93,;-1.85,-2.4,;-.95,-1.16,;-1.85,.09,;-3.32,-.38,;.59,-1.16,;1.36,-2.49,;1.36,.18,;2.9,.18,;3.67,1.51,;4.71,1,;5.28,-0,;5.21,-1.16,;5.98,.18,;5.21,1.51,;3.67,-1.16,;3.67,-2.7,;2.34,-1.93,)|
BDBM322246 CC1(C)[C@H](NC(=O)c2ccc3sccc3c2)C2CCN1CC2 |wU:3.3,(-1.65,-1.64,;-3.19,-1.64,;-2.42,-2.98,;-3.19,-.1,;-1.85,.67,;-.52,-.1,;-.52,-1.64,;.82,.67,;.82,2.21,;2.15,2.98,;3.48,2.21,;4.95,2.68,;5.85,1.44,;4.95,.19,;3.48,.67,;2.15,-.1,;-4.52,.67,;-5.16,-.29,;-5.16,-1.45,;-4.52,-2.41,;-5.85,-1.64,;-5.85,-.1,)|
BDBM322354 CC1(C)[C@H](NC(=O)c2cc3cccc(C4CC4)c3s2)C2CCN1CC2 |wD:3.3,(3.67,-2.98,;3.67,-1.44,;2.34,-2.21,;2.9,-.1,;1.36,-.1,;.59,-1.44,;1.36,-2.77,;-.95,-1.44,;-1.85,-2.68,;-3.32,-2.21,;-4.65,-2.98,;-5.98,-2.21,;-5.98,-.67,;-4.65,.1,;-4.65,1.64,;-5.42,2.98,;-3.88,2.98,;-3.32,-.67,;-1.85,-.19,;3.67,1.23,;4.71,.72,;5.28,-.28,;5.21,-1.44,;5.98,-.1,;5.21,1.23,)|
BDBM322359 CC1(C)[C@H](NC(=O)c2cc3cc(F)c(Cl)cc3s2)C2CCN1CC2 |wD:3.3,(4.34,-2.1,;4.34,-.56,;3.01,-1.33,;3.57,.77,;2.03,.77,;1.26,-.56,;2.03,-1.9,;-.28,-.56,;-1.18,-1.81,;-2.65,-1.33,;-3.98,-2.1,;-5.32,-1.33,;-6.65,-2.1,;-5.32,.21,;-6.65,.98,;-3.98,.98,;-2.65,.21,;-1.18,.68,;4.34,2.1,;5.37,1.59,;5.95,.59,;5.88,-.56,;6.65,.77,;5.88,2.1,)|
BDBM322399 Fc1ccc2cc(sc2c1Cl)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322400 Fc1c(ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1)C1CC1
BDBM322401 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(C#N)c2s1
BDBM322402 COc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322404 Clc1ccc2cc(oc2c1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322406 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(C3CC3)c2s1
BDBM322407 CC(C)c1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322415 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2ccccc2[nH]1
BDBM322417 Fc1cc2cc(sc2cc1Cl)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322418 COc1cc2sc(cc2cc1F)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322421 Fc1cc2cc(sc2c(F)c1Cl)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322422 Cc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322423 FC(F)(F)Cc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322424 CN(C)c1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322427 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(-c3nccs3)c2s1
BDBM322429 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1ccc2oc(cc2c1)C1CC1
BDBM322430 CC(C)(C)c1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322432 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2cccc(-c3ccccc3)c2s1
BDBM322434 CC1(CC1)c1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322435 CCOc1ccc2cc(sc2c1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322436 CCOc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322437 CC(C)Oc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322438 COc1c(Cl)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322439 COc1c(C)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322440 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1n[nH]c2ccccc12
BDBM322443 Cc1ccc2cc(sc2c1C1CC1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322444 COc1c(F)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322445 Cc1ccc2cc(sc2c1C#N)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322446 COCc1cccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322448 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2ccc3CCCOc3c2s1
BDBM322450 Clc1cc2ccc(cc2s1)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322451 O=C(N[C@@H]1C2CCN(CC2)C11CC1)c1cc2ccc3OCCCc3c2s1
BDBM322452 Cc1c(Cl)ccc2cc(sc12)C(=O)N[C@@H]1C2CCN(CC2)C11CC1
BDBM322464 CC1(C)[C@H](NC(=O)c2cc3cccc(Cl)c3o2)C2CCN1CC2 |wD:3.3,(3.67,-2.31,;3.67,-.77,;2.34,-1.54,;2.9,.56,;1.36,.56,;.59,-.77,;1.36,-2.1,;-.95,-.77,;-1.85,-2.02,;-3.32,-1.54,;-4.65,-2.31,;-5.98,-1.54,;-5.98,,;-4.65,.77,;-4.65,2.31,;-3.32,,;-1.85,.48,;3.67,1.9,;4.71,1.38,;5.28,.38,;5.21,-.77,;5.98,.56,;5.21,1.9,)|
BDBM50232617 CC(C)c1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(36.22,-40.4,;34.68,-40.4,;33.91,-39.06,;33.91,-41.73,;32.37,-41.74,;31.61,-43.07,;30.07,-43.07,;29.3,-44.4,;29.92,-45.81,;28.78,-46.84,;27.45,-46.07,;27.43,-47.48,;25.27,-46.95,;25.28,-45.15,;25.84,-43.87,;25.92,-45.4,;24.52,-46.15,;24.2,-47.71,;27.77,-44.56,;32.38,-44.41,;33.92,-44.41,;34.68,-43.07,)|