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891 SMILES Strings for Neuronal acetylcholine receptor protein alpha-7 subunit

Compound NameSMILES String
BDBM10759 CC(=O)OCC[N+](C)(C)C
BDBM32212 Oc1ccc2[nH]ccc2c1
BDBM74511 C(N1CCCCC1)c1csc2ccccc12
BDBM80642 CC[N+](CC)(CC)CCOc1ccc(\C=C\c2ccccc2)cc1
BDBM82546 CNC(=O)OCC[N+](C)(C)C
BDBM82070 CN1CCC[C@H]1c1cccnc1 |r|
BDBM81975 OC(=O)c1cc(O)c2ccccc2n1
BDBM85330 Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
BDBM91594 [H]C12CC[C@@H](C[C@H](C1)OC(=O)c1c[nH]c3ccccc13)N2C |TLB:8:6:20:2.3|
BDBM91595 O=C(N[C@H]1CN2CCC1CC2)c1ccc2OCCOc2c1 |wU:3.2,THB:2:3:6.7:9.10,(5.33,-4.62,;5.33,-3.08,;6.67,-2.31,;8,-3.08,;9.22,-2.29,;9.13,-3.83,;10.33,-5.04,;9.09,-5.75,;7.93,-4.59,;6.35,-5.14,;7.23,-4.3,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,;4,-.77,)|
BDBM91596 Cn1c2ccccc2c(OCc2cn(CC[N+]3CCCC3)nn2)cc1=O |^1:16|
BDBM91598 Cn1c2ccccc2c(OCc2cn(CC[N+]3(C)CCCCC3)nn2)cc1=O
BDBM91599 CCC[N+](C)(C)CCn1nncc1COc1cc(=O)n(C)c2ccccc12
BDBM91600 Cn1c2ccccc2c(OCc2cn(CC[N+]34CCC(CC3)CC4)nn2)cc1=O
BDBM91601 O=c1cc(OCc2cnnn2CC[N+]23CCC(CC2)CC3)c2ccccc2[nH]1
BDBM91602 Cn1c2ccccc2c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)cc1=O |TLB:13:16:20.19:23|
BDBM91603 CN1CC=C(OCc2cnnn2C2CC3CCC(C2)[N+]3(C)C)c2ccccc12 |t:3,TLB:11:12:19:15.16|
BDBM91604 Cn1c2ccccc2c(OCc2cn(CCC[N+]3(C)CCCC3)nn2)cc1=O
BDBM91605 Cn1c2ccccc2c(OCc2cnnn2CCC[N+]2(C)CCCC2)cc1=O
BDBM91606 C[N+](C)(C)CCn1cc(COc2cc([O])nc3ccccc23)nn1 |^1:14|
BDBM91607 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2cccc(c2)C#N)nn1 |THB:10:8:1:4.5|
BDBM91608 COc1cc(C=O)ccc1OCc1cn(nn1)[C@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C |TLB:14:17:24:20.21|
BDBM91609 Cc1cc(ccc1OCc1cn(nn1)[C@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C)[N+]([O-])=O |TLB:11:14:21:17.18|
BDBM91611 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)C1(O)CCCCC1 |THB:10:8:4.5:1|
BDBM91612 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CNC(=O)c2ccco2)nn1 |THB:10:8:4.5:1|
BDBM91613 COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
BDBM91614 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccccc2-c2ccno2)nn1 |THB:10:8:1:5.4|
BDBM91615 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CSc2nc3ccccc3s2)nn1 |THB:10:8:1:5.4|
BDBM91616 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CNS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)nn1 |THB:10:8:4.5:1|
BDBM91617 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F |THB:10:8:1:4.5|
BDBM91618 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccccc2C2CCCC2)nn1 |THB:10:8:1:5.4|
BDBM91619 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)C(O)(c1ccccc1)C(F)(F)F |THB:10:8:4.5:1|
BDBM91620 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)C1(O)c2ccccc2-c2ccccc12 |THB:10:8:4.5:1|
BDBM91621 Cc1cc(C)nc(SCCCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)n1 |TLB:13:16:19.20:23|
BDBM91622 CC(=O)c1c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)ccc2ccccc12 |TLB:9:12:15.16:19|
BDBM91623 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CNC(=O)N2c3ccccc3CCc3ccccc23)nn1 |THB:10:8:4.5:1|
BDBM91624 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2cc(=O)n(C)c3ccccc23)nn1 |THB:9:7:4.3:1|
BDBM91626 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)C1(O)CCCCC1 |THB:9:7:3.4:1|
BDBM91627 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CNC(=O)c2ccco2)nn1 |THB:9:7:3.4:1|
BDBM91628 COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)c1 |TLB:13:16:20.19:23|
BDBM91629 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccccc2-c2ccno2)nn1 |THB:9:7:1:4.3|
BDBM91630 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CSc2nc3ccccc3s2)nn1 |THB:9:7:1:4.3|
BDBM91631 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CNS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)nn1 |THB:9:7:3.4:1|
BDBM91632 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F |THB:9:7:1:4.3|
BDBM91633 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccccc2C2CCCC2)nn1 |THB:9:7:1:3.4|
BDBM91634 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)C(O)(c1ccccc1)C(F)(F)F |THB:9:7:3.4:1|
BDBM91635 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)C1(O)c2ccccc2-c2ccccc12 |THB:9:7:3.4:1|
BDBM91636 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CCCSc2nc(C)cc(C)n2)nn1 |THB:9:7:3.4:1|
BDBM91637 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccc3ccccc3c2C(C)=O)nn1 |THB:9:7:3.4:1|
BDBM91638 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CNC(=O)N2c3ccccc3CCc3ccccc23)nn1 |THB:9:7:3.4:1|
BDBM91707 Cn1nncc1COc1cc(=O)n(C)c2ccccc12
BDBM91625 CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CNC(C)=O)nn1 |THB:9:7:3.4:1|
BDBM91610 CC(=O)NCc1cn(nn1)[C@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C |TLB:7:10:13.14:17|
BDBM91593 COc1ccc(\C=C2/C=CCN=C2c2cccnc2)c(OC)c1 |c:8,11|
BDBM50006647 CO[C@@H]1C[C@]23N(CC=C2C=C1)CCc1cc(O)c(OC)cc31 |r,c:7,10|
BDBM102929 O=C(NC1CN2CCC1CC2)c1ccc(Sc2ccccc2)cc1 |(-2,-1.92,;-2,-.38,;-3.33,.39,;-4.67,-.38,;-4.67,-1.93,;-6,-2.7,;-7.34,-1.93,;-7.34,-.38,;-6,.39,;-5.23,-.95,;-6.72,-1.35,;-.67,.39,;.67,-.38,;2,.39,;2,1.93,;3.33,2.7,;4.67,1.93,;4.67,.39,;6,-.38,;7.34,.39,;7.34,1.93,;6,2.7,;.67,2.69,;-.67,1.93,)|
BDBM102930 O=C(Nc1ccccc1)OC1C2CCN(CC2)C1Cc1cccnc1 |(,1.54,;,3.08,;1.33,3.85,;2.67,3.08,;2.67,1.54,;4,.77,;5.33,1.54,;5.33,3.08,;4,3.85,;-1.33,3.85,;-2.67,3.08,;-4,3.85,;-5.33,3.08,;-5.33,1.54,;-4,.77,;-4.72,2.12,;-3.23,2.52,;-2.67,1.54,;-1.33,.77,;-1.33,-.77,;-2.67,-1.54,;-2.67,-3.08,;-1.33,-3.85,;,-3.08,;,-1.54,)|
BDBM102931 Brc1ccc(NC(=O)OC2C3CCN(CC3)C2Cc2cccnc2)cc1 |(6,.77,;4.67,1.54,;3.33,.77,;2,1.54,;2,3.08,;.67,3.85,;-.67,3.08,;-.67,1.54,;-2,3.85,;-3.33,3.08,;-4.67,3.85,;-6,3.08,;-6,1.54,;-4.67,.77,;-5.39,2.12,;-3.9,2.52,;-3.33,1.54,;-2,.77,;-2,-.77,;-3.33,-1.54,;-3.33,-3.08,;-2,-3.85,;-.67,-3.08,;-.67,-1.54,;3.33,3.85,;4.67,3.08,)|
BDBM102932 O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(Sc2ccccc2)cc1 |(-2,.39,;-2,1.93,;-3.33,2.7,;-4.67,1.93,;-6,2.7,;-7.34,1.93,;-7.34,.38,;-6,-.39,;-6.72,.96,;-5.23,1.36,;-4.67,.38,;-3.33,-.39,;-3.33,-1.93,;-4.67,-2.7,;-4.67,-4.24,;-3.33,-5.01,;-2,-4.24,;-2,-2.7,;-.67,2.7,;.67,1.93,;2,2.7,;2,4.24,;3.33,5.01,;4.67,4.24,;4.67,2.7,;6,1.93,;7.34,2.7,;7.34,4.24,;6,5.01,;.67,5.01,;-.67,4.24,)|
BDBM50000787 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
BDBM50004656 C[N+](C)(C)CCOC(N)=O
BDBM50004108 CN1CCCC1c1cccnc1
BDBM50010588 CNC(C)Cc1ccc2OCOc2c1
BDBM50023328 C1CNC(C1)c1cccnc1
BDBM50023331 C1CC2NC1CCc1ccncc21
BDBM50026461 C1CCC(NC1)c1cccnc1
BDBM50035398 CN1CCC[C@H]1c1cc(C)no1 |r|
BDBM50042993 Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1
BDBM50042944 Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1
BDBM50049753 C(Oc1cccnc1)[C@H]1CCN1
BDBM50049756 CN1CCC[C@H]1COc1cccnc1
BDBM50049757 Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
BDBM50049750 C(Oc1cccnc1)[C@@H]1CCN1 |r|
BDBM50048392 CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
BDBM50052593 CN1CCC[C@H]1c1cncc(c1)C#C
BDBM50056147 Cc1ncccc1OC[C@@H]1CCCN1
BDBM50056148 CN1CCC[C@H]1COc1cccnc1C
BDBM50056149 CN1CCC[C@@H]1COc1cccnc1C
BDBM50056150 Cc1ncccc1OC[C@H]1CCCN1
BDBM50061561 CNCC\C=C\c1cccnc1
BDBM50061562 CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1 |t:4,11|
BDBM50061564 COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC)c1 |c:11|
BDBM50061567 C[N+]1(C)CCN(CC1)c1ccccc1
BDBM50062641 Clc1ccc(OC[C@H]2CCN2)cn1 |r|
BDBM50060417 Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1
BDBM50071366 COc1cc2CCC3CCNC3c2cn1
BDBM50079455 C[N+](C)(C)C
BDBM50079456 C1CN2CCC1CC2c1cccnc1 |(15.84,-6.24,;14.49,-7,;16.04,-8.15,;16.81,-6.8,;16.04,-5.47,;14.49,-5.47,;13.72,-6.8,;14.49,-8.15,;13.17,-8.93,;11.82,-8.15,;10.5,-8.95,;10.5,-10.47,;11.82,-11.27,;13.17,-10.47,)|
BDBM50079457 CN1CCCCC1c1cccnc1
BDBM50080818 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 |r|
BDBM50093253 CN1CC2(CN3CCC2CC3)OC1=O |TLB:2:3:9.10:7.6,THB:11:3:9.10:7.6,(8.37,-6.07,;7.28,-4.97,;5.74,-4.97,;5.25,-3.5,;4.14,-4.08,;3.57,-2.86,;1.97,-3.38,;2.56,-2.34,;4.26,-1.93,;4.62,-.97,;3.57,-1.69,;6.51,-2.58,;7.76,-3.5,;9.23,-3.02,)|
BDBM50093255 O=C1NCC2(CN3CCC2CC3)O1 |(13.73,-1.27,;14.13,.22,;13.16,1.42,;14.01,2.72,;15.5,2.31,;15.5,3.85,;16.83,4.63,;18.16,3.85,;18.16,2.31,;16.83,1.55,;16.25,2.54,;17.59,3.3,;15.58,.77,)|
BDBM50093259 CCN1CC2(CN3CCC2CC3)OC1=O |TLB:3:4:10.11:8.7,THB:12:4:10.11:8.7,(7.97,-7.56,;8.38,-6.07,;7.29,-4.98,;5.75,-4.98,;5.26,-3.5,;4.15,-4.09,;3.57,-2.87,;1.98,-3.39,;2.56,-2.35,;4.27,-1.93,;4.63,-.97,;3.57,-1.7,;6.52,-2.59,;7.77,-3.5,;9.25,-3.03,)|
BDBM50096711 O=C(OC1CN2CCC1CC2)n1ccc2ccccc12 |THB:2:3:9.10:7.6,(7.39,-10.08,;8.5,-8.89,;9.81,-9.66,;11.07,-10.94,;10.28,-12.18,;11.95,-11.29,;13.58,-12.25,;14.4,-11.1,;12.81,-10.15,;12.81,-9.03,;11.95,-9.89,;8.08,-7.22,;9.43,-6.44,;9.43,-4.92,;6.74,-4.9,;5.39,-4.15,;4.07,-4.93,;4.07,-6.44,;5.39,-7.22,;6.74,-6.44,)|
BDBM50096713 O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12 |THB:2:3:9.10:7.6,(10.78,-2.61,;10.78,-4.18,;12.1,-4.96,;13.37,-6.22,;12.58,-7.47,;14.26,-6.58,;15.87,-7.55,;16.69,-6.38,;15.12,-5.43,;15.11,-4.33,;14.26,-5.17,;9.44,-4.93,;9.44,-6.45,;8.09,-7.22,;6.74,-6.45,;5.4,-7.22,;4.07,-6.45,;4.07,-4.94,;5.4,-4.15,;6.74,-4.9,)|
BDBM50096712 C[N+]1(C)C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12 |TLB:10:8:1:4.5|
BDBM50108392 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
BDBM50107856 CN1CCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
BDBM50107858 CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
BDBM50119572 CN(C)CCc1cccnc1
BDBM50123270 Clc1ncc(cc1N=[N+]=[N-])C1CC2CCC1N2 |THB:4:10:16:14.13|
BDBM50135594 Clc1ccc(cn1)C1=CCCC2CCC1N2 |t:8,THB:4:7:12.13:15|
BDBM50140087 CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
BDBM50140089 CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
BDBM50143314 Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10|
BDBM50143320 Clc1ccc(cn1)[C@@H]1C[C@H]2CC[C@@H]1N2 |THB:4:7:13:11.10|
BDBM50143282 O=c1cccc2[C@H]3CNC[C@H](C3)Cn12
BDBM50149146 C(O[C@@H]1CN2CCC1CC2)c1cc2ccccc2s1 |wD:2.1,(.52,2.64,;-.81,3.43,;-2.15,2.66,;-2.15,1.11,;-3.48,.34,;-3.04,1.54,;-4.11,2.26,;-3.48,3.43,;-4.81,2.66,;-4.81,1.11,;1.86,3.41,;3.26,2.78,;4.29,3.92,;5.83,3.9,;6.62,5.24,;5.85,6.59,;4.31,6.59,;3.53,5.26,;2.02,4.95,)|
BDBM50149053 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCc2ccccc2)C1 |(7.75,1.44,;6.86,.19,;5.32,.18,;4.84,-1.28,;3.38,-1.76,;6.1,-2.18,;7.33,-1.27,;8.82,-.87,;6.1,-3.72,;4.77,-4.49,;4.77,-6.03,;6.1,-6.8,;7.44,-6.03,;7.44,-4.49,;8.77,-3.71,;8.76,-2.17,;10.11,-4.46,;11.44,-3.69,;12.77,-4.46,;14.1,-3.69,;15.43,-4.46,;15.43,-6,;14.1,-6.77,;14.1,-8.29,;12.77,-9.08,;12.77,-10.62,;14.1,-11.37,;14.1,-12.91,;12.77,-13.68,;11.43,-12.91,;11.43,-11.37,;12.77,-6,)|
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,)|
BDBM50160557 Cc1cc2CCC3CCC(N3)c2cn1
BDBM50164942 O=C(Nc1ccccc1)OC1CN2CCC1CC2 |(7.26,-.24,;7.26,1.3,;8.61,2.07,;9.94,1.28,;11.27,2.05,;12.6,1.28,;12.6,-.26,;11.25,-1.03,;9.92,-.26,;5.93,2.07,;4.6,1.3,;4.6,-.24,;3.27,-1,;1.94,-.24,;1.94,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,)|
BDBM50164612 O=C1O[C@@]2(CN1c1cccs1)CN1CCC2CC1 |wU:3.2,(.41,3.64,;-.55,2.43,;-2.08,2.46,;-2.61,1.01,;-1.4,.06,;-.11,.95,;1.43,.96,;1.9,-.5,;3.45,-.5,;3.93,.96,;2.68,1.87,;-2.61,-.54,;-3.95,-1.3,;-3.46,-.05,;-4.58,.6,;-3.95,1.79,;-5.28,1.01,;-5.28,-.54,)|
BDBM50164613 O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
BDBM50164618 Clc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(9.64,1.56,;8.17,1.11,;7.65,-.34,;6.1,-.29,;5.67,1.18,;6.94,2.06,;4.22,1.7,;2.95,.82,;1.71,1.77,;1.71,.23,;.38,-.55,;-.94,.23,;-.94,1.77,;.38,2.54,;-.23,1.35,;.87,.72,;2.25,3.22,;3.79,3.17,;4.73,4.39,)|
BDBM50164959 Brc1ccc(NC(=O)OC2CN3CCC2CC3)cc1 |(13.94,-1.03,;12.6,-.26,;11.25,-1.03,;9.92,-.26,;9.94,1.28,;8.61,2.07,;7.26,1.3,;7.26,-.24,;5.93,2.07,;4.6,1.3,;4.6,-.24,;3.27,-1,;1.94,-.24,;1.94,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,;11.27,2.05,;12.6,1.28,)|
BDBM50164924 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1 |wU:3.2,10.12,(5.23,-1.38,;5.23,.16,;3.9,.93,;2.55,.16,;1.22,.93,;.45,-.4,;1.78,-1.17,;1.22,-2.15,;-.09,-1.38,;-.09,.16,;2.55,-1.38,;3.9,-2.15,;3.88,-3.69,;2.55,-4.46,;2.55,-6,;3.88,-6.77,;5.23,-6,;5.21,-4.46,;6.56,.93,;8.03,.44,;8.94,1.7,;10.46,1.86,;11.08,3.27,;10.17,4.52,;8.64,4.36,;8.03,2.94,;6.56,2.47,)|
BDBM50164622 O=C1O[C@@]2(CN1c1cc3ccccc3s1)CN1CCC2CC1 |wU:3.2,(3.96,6.36,;3,5.13,;1.47,5.16,;.94,3.71,;2.16,2.78,;3.45,3.67,;4.99,3.67,;5.91,2.43,;7.36,2.92,;8.69,2.17,;10.02,2.94,;10,4.49,;8.67,5.24,;7.36,4.46,;5.88,4.93,;.94,2.17,;-.39,1.4,;.09,2.66,;-1.02,3.3,;-.39,4.49,;-1.72,3.71,;-1.72,2.17,)|
BDBM50166908 C1C2CNCC1c1cc3nccnc3cc21
BDBM50167456 Fc1cccc2C3CNCC(C3)Cc12
BDBM50167457 Fc1ccc2C3CNCC(C3)Cc2c1F
BDBM50167462 Fc1ccc2C3CNCC(C3)Cc2c1
BDBM50167463 FC(F)Oc1ccc2C3CNCC(C3)Cc2c1
BDBM50167465 C1Oc2ccc3CC4CNCC(C4)c3c2O1
BDBM50167469 COc1ccc2C3CNCC(C3)Cc2c1
BDBM50170602 CN[C@@H](C)C\C=C\c1cncc(OC(C)C)c1
BDBM50170603 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
BDBM50170605 CCCC1CCCNC(C1)c1cccnc1
BDBM50170606 CN1CCC[C@H]1CCSc1ccc(O)cc1
BDBM50170586 C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C=O
BDBM50170587 O=C(NC1CN2CCC1CC2)c1ccc(s1)-c1ccccn1 |THB:2:3:9.10:7.6,(1.44,-.29,;1.92,1.19,;.87,2.33,;-.62,2,;-1.43,.87,;-3.01,1.83,;-4.67,.94,;-3.9,2.17,;-2.18,2.94,;-2.19,4.03,;-3.01,3.2,;3.43,1.5,;4.05,2.92,;5.58,2.75,;5.91,1.24,;4.56,.47,;7.31,.61,;7.47,-.92,;8.88,-1.55,;10.12,-.64,;9.96,.9,;8.55,1.52,)|
BDBM50170588 CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
BDBM50170589 C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
BDBM50170592 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C=O
BDBM50170593 C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
BDBM50170594 COc1cc2CC[N+](C)(C)[C@@H]3Cc4cccc(Oc5cc6C(Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4O
BDBM50170595 CN1CCC[C@H]1COc1cnc(Cl)c(c1)-c1ccc(Cl)cc1
BDBM50170597 C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
BDBM50170600 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
BDBM50170584 CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)NC(CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CC(O)CC1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(N)=O
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,)|
BDBM50173953 O=C(N[C@H]1CN2CCC1CC2)c1ccc(s1)-c1ccccn1 |wD:3.2,THB:2:3:9.10:7.6,(3.4,-.23,;2.83,-1.67,;1.29,-1.88,;.35,-.66,;.05,.74,;-1.29,1.35,;-1.23,2.99,;-.77,1.87,;-1.02,-.03,;-2.57,-.69,;-2.78,.69,;3.79,-2.88,;3.37,-4.36,;4.66,-5.22,;5.86,-4.27,;5.32,-2.82,;7.35,-4.69,;8.45,-3.6,;9.93,-4.01,;10.32,-5.52,;9.22,-6.6,;7.73,-6.18,)|
BDBM50173954 O=C(NC1CN2CCC1CC2)c1csc(n1)-c1ccccc1 |TLB:2:3:9.10:7.6,(13.39,-.1,;12.83,-1.54,;11.29,-1.76,;10.35,-.54,;10.06,.85,;8.72,1.46,;7.24,.81,;7.45,-.57,;8.99,.09,;9.23,1.98,;8.78,3.09,;13.78,-2.74,;15.32,-2.68,;15.86,-4.13,;14.64,-5.08,;13.36,-4.23,;14.7,-6.62,;16.05,-7.33,;16.12,-8.86,;14.82,-9.69,;13.45,-8.96,;13.39,-7.42,)|
BDBM50173955 O=C1NC[C@]2(CN3CCC2CC3)O1 |wU:4.13,TLB:3:4:10.11:8.7,THB:12:4:10.11:8.7,(4.39,-3.06,;2.92,-2.63,;1.7,-3.59,;.41,-2.73,;.83,-1.24,;.55,.16,;-.81,.77,;-2.29,.12,;-2.09,-1.27,;-.54,-.59,;-.28,1.31,;-.74,2.41,;2.38,-1.18,)|
BDBM50173956 O=C(N[C@H]1CN2CCC1CC2)c1ccc(s1)-c1ccccc1 |wD:3.2,THB:2:3:9.10:7.6,(.02,-.24,;-.55,-1.68,;-2.07,-1.9,;-3.03,-.69,;-3.31,.72,;-4.67,1.32,;-4.6,2.96,;-4.14,1.85,;-4.4,-.05,;-5.94,-.71,;-6.14,.67,;.41,-2.88,;-.02,-4.38,;1.27,-5.24,;2.49,-4.28,;1.95,-2.83,;3.96,-4.7,;3.96,-6.23,;5.29,-7,;6.62,-6.24,;6.64,-4.7,;5.29,-3.93,)|
BDBM50174177 CCCn1cnc2cc3C4CC(CNC4)c3cc12
BDBM50173941 C(Nc1cnc2O[C@@]3(Cc2c1)CN1CCC3CC1)c1cccnc1 |wD:7.6,TLB:6:7:16.17:14.13,THB:8:7:16.17:14.13,(5.74,-6.24,;5.52,-4.72,;4.08,-4.15,;2.87,-5.11,;1.44,-4.53,;1.22,-3.01,;-.07,-2.16,;.35,-.66,;1.88,-.62,;2.42,-2.06,;3.85,-2.63,;.05,.74,;-1.29,1.35,;-2.78,.7,;-2.57,-.69,;-1.02,-.03,;-.77,1.88,;-1.23,2.99,;7.18,-6.82,;7.39,-8.35,;8.84,-8.92,;10.04,-7.95,;9.81,-6.42,;8.38,-5.86,)|
BDBM50173942 O=C(N[C@H]1CN2CCC1CC2)c1ccc(s1)-c1ccccc1 |wD:3.2,THB:2:3:9.10:7.6,(.22,-.91,;-.34,-2.35,;-1.87,-2.56,;-2.82,-1.34,;-3.11,.06,;-4.46,.67,;-4.4,2.31,;-3.94,1.19,;-4.2,-.71,;-5.74,-1.36,;-5.94,.02,;.62,-3.55,;.19,-5.03,;1.48,-5.9,;2.69,-4.94,;2.15,-3.49,;4.17,-5.36,;4.17,-6.88,;5.49,-7.67,;6.84,-6.91,;6.84,-5.36,;5.5,-4.59,)|
BDBM50173943 O=C(NC1CN2CCC1CC2)c1ccc(s1)-c1ccccc1 |THB:2:3:9.10:7.6,(5.48,-.12,;4.92,-1.57,;3.39,-1.79,;2.44,-.57,;2.15,.83,;.8,1.44,;.87,3.08,;1.32,1.96,;1.06,.07,;-.48,-.59,;-.68,.79,;5.88,-2.77,;5.46,-4.26,;6.74,-5.12,;7.95,-4.16,;7.41,-2.71,;9.43,-4.58,;9.43,-6.11,;10.76,-6.88,;12.1,-6.13,;12.1,-4.58,;10.77,-3.81,)|
BDBM50173944 C1c2cc(cnc2O[C@]11CN2CCC1CC2)-c1ccccc1 |wD:8.8,TLB:7:8:14.15:12.11,THB:0:8:14.15:12.11,(2.37,-1.18,;2.91,-2.63,;4.33,-3.19,;4.54,-4.71,;3.34,-5.67,;1.92,-5.1,;1.69,-3.58,;.41,-2.72,;.83,-1.24,;.55,.16,;-.81,.77,;-2.28,.12,;-2.08,-1.26,;-.54,-.59,;-.28,1.3,;-.74,2.41,;5.99,-5.27,;7.18,-4.31,;8.61,-4.87,;8.85,-6.41,;7.63,-7.37,;6.2,-6.8,)|
BDBM50173945 O=C(NC1CN2CCC1CC2)c1ccc(s1)-c1cccs1 |THB:2:3:9.10:7.6,(5.22,-2.93,;4.66,-4.37,;3.13,-4.59,;2.18,-3.38,;1.89,-1.97,;.55,-1.36,;.61,.27,;1.06,-.84,;.8,-2.74,;-.74,-3.4,;-.94,-2.02,;5.62,-5.57,;5.2,-7.07,;6.49,-7.93,;7.69,-6.97,;7.16,-5.52,;9.18,-7.39,;9.64,-8.87,;11.18,-8.87,;11.66,-7.41,;10.43,-6.49,)|
BDBM50173947 O=C(NC1CN2CCC1CC2)c1cc(sn1)-c1ccccc1 |TLB:2:3:9.10:7.6,(13.39,-.1,;12.83,-1.54,;11.29,-1.76,;10.35,-.54,;10.06,.85,;8.72,1.46,;7.24,.81,;7.45,-.57,;8.99,.09,;9.23,1.98,;8.78,3.09,;13.78,-2.74,;13.36,-4.23,;14.64,-5.08,;15.86,-4.13,;15.32,-2.68,;14.7,-6.62,;16.05,-7.33,;16.12,-8.86,;14.82,-9.69,;13.45,-8.96,;13.39,-7.42,)|
BDBM50173948 COc1ccccc1-c1ccc(s1)C(=O)NC1CN2CCC1CC2 |THB:15:16:22.23:20.19,(5.75,-5.31,;7.22,-5.72,;7.62,-7.2,;9.09,-7.62,;9.49,-9.11,;8.39,-10.19,;6.9,-9.78,;6.52,-8.29,;5.04,-7.87,;3.84,-8.83,;2.55,-7.97,;2.97,-6.48,;4.51,-6.42,;2.02,-5.28,;2.58,-3.84,;.49,-5.49,;-.46,-4.28,;-.75,-2.88,;-2.09,-2.27,;-2.03,-.64,;-1.58,-1.75,;-1.84,-3.64,;-3.38,-4.3,;-3.57,-2.93,)|
BDBM50173949 O=C(NC1CN2CCC1CC2)c1csc(c1)-c1ccccc1 |TLB:2:3:9.10:7.6,(13.39,-.1,;12.83,-1.54,;11.29,-1.76,;10.35,-.54,;10.06,.85,;8.72,1.46,;7.24,.81,;7.45,-.57,;8.99,.09,;9.23,1.98,;8.78,3.09,;13.78,-2.74,;15.32,-2.68,;15.86,-4.13,;14.64,-5.08,;13.36,-4.23,;14.7,-6.62,;16.05,-7.33,;16.12,-8.86,;14.82,-9.69,;13.45,-8.96,;13.39,-7.42,)|
BDBM50173950 Clc1ccccc1-c1ccc(s1)C(=O)NC1CN2CCC1CC2 |THB:14:15:21.22:19.18,(6.36,-3.68,;6.75,-5.17,;8.23,-5.58,;8.62,-7.09,;7.52,-8.16,;6.03,-7.74,;5.66,-6.24,;4.17,-5.82,;2.97,-6.78,;1.68,-5.93,;2.1,-4.45,;3.63,-4.38,;1.14,-3.23,;1.71,-1.81,;-.39,-3.46,;-1.33,-2.24,;-1.63,-.84,;-2.97,-.23,;-2.91,1.4,;-2.45,.3,;-2.7,-1.6,;-4.24,-2.27,;-4.45,-.89,)|
BDBM50173951 O=C(N[C@@H]1CN2CCC1CC2)c1ccc(s1)-c1ccccc1 |wU:3.2,THB:2:3:9.10:7.6,(.02,-.24,;-.55,-1.68,;-2.07,-1.9,;-3.03,-.69,;-3.31,.72,;-4.67,1.32,;-4.6,2.96,;-4.14,1.85,;-4.4,-.05,;-5.94,-.71,;-6.14,.67,;.41,-2.88,;-.02,-4.38,;1.27,-5.24,;2.49,-4.28,;1.95,-2.83,;3.96,-4.7,;3.96,-6.23,;5.29,-7,;6.62,-6.24,;6.64,-4.7,;5.29,-3.93,)|
BDBM50174147 CCCCn1cnc2cc3C4CC(CNC4)c3cc12
BDBM50177168 N[C@@H]1C2CCC1[C@H](C2)c1ccc(Cl)nc1 |r,TLB:8:6:3.4:1|
BDBM50177170 Clc1ccc(cn1)[C@H]1CC2CCC1[C@H]2NCc1ccccc1 |r,THB:4:7:10.11:13|
BDBM50177171 Clc1ccc(cn1)[C@H]1CC2CCC1[C@@H]2NCc1ccccc1 |r,THB:4:7:10.11:13|
BDBM50177172 Clc1ccc(cn1)[C@H]1CC2CCC1N2 |r,THB:4:7:10.11:13|
BDBM50177173 N[C@H]1C2CCC1[C@H](C2)c1ccc(Cl)nc1 |r,TLB:8:6:3.4:1|
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,)|
BDBM50190786 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
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,)|
BDBM50190795 O=C(N[C@H]1CN2CCC1CC2)c1ccc2cc[nH]c2c1 |wU:3.2,(11.41,4.23,;11.42,2.69,;12.75,1.92,;14.08,2.7,;14.07,4.23,;15.41,5.01,;16.75,4.24,;16.75,2.7,;15.42,1.93,;14.54,3.07,;15.36,3.87,;10.09,1.91,;10.09,.36,;8.75,-.42,;7.42,.35,;5.95,-.12,;5.05,1.13,;5.96,2.37,;7.42,1.89,;8.74,2.67,)|
BDBM50202340 COc1cc-2c(C[C@@H]3N(C)CCc4c(Br)c(O)c(OC)c-2c34)cc1O |r|
BDBM50202318 COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c-2c34)cc1O |r|
BDBM50204414 C1C[NH+]2CCC1\C(C2)=C/c1ccccc1 |(-3.05,-.62,;-3.06,-2.16,;-4.39,-2.93,;-4.96,-1.93,;-3.62,-1.17,;-4.39,.16,;-5.72,-.62,;-5.72,-2.16,;-7.06,.15,;-7.05,1.69,;-8.39,2.46,;-8.39,4.01,;-7.06,4.78,;-5.72,4.01,;-5.72,2.46,)|
BDBM50204415 C[N+]12CCC(CC1)CC2
BDBM50204416 COc1ccc(\C=C2\C[NH+]3CCC2CC3)cc1 |(3.13,5.23,;1.8,4.46,;1.8,2.92,;.47,2.15,;.47,.6,;1.8,-.17,;1.8,-1.71,;3.14,-2.48,;3.14,-4.01,;4.46,-4.78,;5.8,-4.02,;5.81,-2.48,;4.47,-1.7,;5.23,-3.03,;3.9,-3.79,;3.14,.6,;3.14,2.15,)|
BDBM50209211 COc1cc-2c(C[C@@H]3N(C)CCc4c(Br)c(O)c(OC)c-2c34)c(Br)c1O |r|
BDBM50209212 COc1cc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4-c2cc1OC
BDBM50209213 COc1cc-2c(C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c-24)cc1O
BDBM50209214 COc1cc-2c(C[C@H]3c4c(CC[N+]3(C)C)cc(O)c(OC)c-24)cc1O
BDBM50209215 COc1cc2C[C@H]3c4c(CC[N+]3(C)C)cc(O)c(OC)c4-c2cc1OC
BDBM50217054 [#6]-[#7]-[#6]-[#6]-c1cn(-[#6]\[#6]=[#6](\[#6])-[#6])c2cc(Br)ccc12
BDBM50217055 CNCCc1c([nH]c2cc(Br)ccc12)C(C)(C)C=C
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|
BDBM50220062 C(c1ccc2ccccc2c1)[N+]12CC[C@H]3[C@@H]1C[C@@H]1[C@@H]4[C@@H]3N([C@@H]3OCC=C5C[N+]6(Cc7ccc8ccccc8c7)CC[C@@]78[C@@H]6C[C@@H]5[C@@H]3[C@@H]7N([C@@H]4OCC=C1C2)c1ccccc81)c1ccccc1 |w:11.12,27.31,c:62,t:28,TEB:0:11:16:19.18.14,28:27:41.46.45:43|
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|
BDBM50221437 CC[C@@H]1CC[C@@H](CCCC#C)N2CCCC[C@@H]12
BDBM50221438 CCCCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
BDBM50221439 CC[C@@H]1CC[C@@H](CCCC=C)N2CCCC[C@@H]12
BDBM50240856 CN1C2CCC1C(C2)c1ccnnc1 |TLB:8:6:1:4.3|
BDBM50249625 Cc1c(cc(-c2ccc(Cl)cc2)n1-c1ccc(cc1)S(N)(=O)=O)C(=O)N1CCCCC1
BDBM50249655 Cc1c(cc(-c2ccc(Cl)cc2)n1-c1ccc(cc1)S(N)(=O)=O)C(=O)N1CCOCC1
BDBM50249656 CCCN(CCO)C(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50250146 CCOC(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50250147 CCOC(=O)c1cc(-c2ccc(Br)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50250148 Cc1c(cc(-c2ccc(Cl)cc2)n1-c1ccc(cc1)S(N)(=O)=O)C(O)=O
BDBM50250149 Cc1c(cc(-c2ccc(Cl)cc2)n1-c1ccc(cc1)S(N)(=O)=O)C(=O)c1ccc(C)cc1
BDBM50250150 Cc1c(cc(-c2ccc(Cl)cc2)n1-c1ccc(cc1)S(N)(=O)=O)C(=O)c1ccc(Cl)c(C)c1
BDBM50250184 COc1ccc(F)cc1C(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50250185 Cc1c(cc(-c2ccc(Cl)cc2)n1-c1ccc(cc1)S(N)(=O)=O)C(=O)c1ccc(Cl)cc1
BDBM50250186 CC(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50250187 CCC(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50250188 Cc1c(cc(-c2ccc(Cl)cc2)n1-c1ccc(cc1)S(N)(=O)=O)C(=O)C1CC1
BDBM50249600 CC(C)CC(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50249601 CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50249602 CCN(C)C(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50249603 CC(C)N(C)C(=O)c1cc(-c2ccc(Cl)cc2)n(c1C)-c1ccc(cc1)S(N)(=O)=O
BDBM50249604 Cc1c(cc(-c2ccc(Cl)cc2)n1-c1ccc(cc1)S(N)(=O)=O)C(=O)N1CCCC1
BDBM50264884 Cc1c(cnn1C1CCNCC1)-c1cc(no1)-c1ccccc1Cl
BDBM50264117 COc1cc(O)ccc1\C=C1/CCC[NH+]=C1c1cccnc1 |c:15|
BDBM50257941 C1CNC2(C1)CCN(C2)c1cccnc1
BDBM50254480 CC(CCOC(=O)N(C)c1ccc(Cl)cc1)N(C)C
BDBM50254481 CC(CCOC(=O)N(C)c1ccc(cc1)C#N)N(C)C
BDBM50254482 CC(CCOC(=O)N(C)Cc1ccccc1)N(C)C
BDBM50254483 CC(CCOC(N)=O)N(C)C
BDBM50254484 CCNC(=O)OCCC(C)N(C)C
BDBM50254485 CCCNC(=O)OCCC(C)N(C)C
BDBM50254486 CC(CCOC(=O)NCCO)N(C)C
BDBM50254597 CC(CCSC(=O)N(C)C)N(C)C
BDBM50254598 CC(CCNC(=O)N(C)C)N(C)C
BDBM50254599 CC(CCNC(=O)Nc1ccccc1)N(C)C
BDBM50254600 CN(C)C(CO)CCOC(=O)N(C)C
BDBM50254601 CN(C)C(CCOC(=O)N(C)C)C1CC1
BDBM50254602 CN(C)C(CCOC(=O)N(C)C)c1ccsc1
BDBM50254603 CN(C)C(CCOC(=O)N(C)C)c1ccccc1
BDBM50254604 CC(CCOC(=O)N(C)CCO)N(C)C
BDBM50254605 CC(CCOC(=O)N(C)c1ccccc1)N(C)C
BDBM50254539 CC(CCCC(=O)N(C)C)N(C)C
BDBM50254540 CNC(=O)\C=C\CC(C)N(C)C
BDBM50254541 CC(C\C=C\C(=O)N(C)C)N(C)C
BDBM50254542 CC(CCOC(=S)N(C)C)N(C)C
BDBM50254543 CC(CCOC(=O)NCCCc1ccccc1)N(C)C
BDBM50241748 CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1 |r,t:4,11|
BDBM50247983 CN1[C@@H](C[C@H](CN2CCCCC2)C1=O)C#Cc1ccccc1 |r|
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,)|
BDBM50267844 C[N+]1(C)C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
BDBM50267883 C(N1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1
BDBM50278955 C1NC[C@@H]2CN(C[C@H]12)c1ccc(nn1)-c1ccccc1 |r|
BDBM50278956 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50279059 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50279404 CCOc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50278881 C1NC[C@@H]2CN(C[C@H]12)c1cncc(c1)-c1ccccc1 |r|
BDBM50279369 C1NC[C@@H]2CN(C[C@H]12)c1cccnc1 |r|
BDBM50275265 CC(CCOC(=O)N1CCC1)N(C)C
BDBM50275302 C[C@H](CCOC(=O)N1CC(C)C1)N(C)C |r|
BDBM50305362 C(N1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1)c1cccnc1 |r|
BDBM50305366 Clc1ccc(CN2C[C@H]3CN(C[C@H]3C2)c2ccc(nn2)-c2ccccc2)cn1 |r|
BDBM50305368 CN1C[C@@H]2CN(C[C@@H]2[C@@H]1COc1cccnc1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50305369 CN1C[C@@H]2CN(C[C@@H]2[C@H]1COc1cccnc1)c1ccc(nn1)-c1ccccc1 |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,)|
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,)|
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,)|
BDBM50300803 O=C(CCCCN1CCCCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50319960 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccccc1 |r|
BDBM50319961 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2occc2c1 |r|
BDBM50319962 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2sccc2c1 |r|
BDBM50319963 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2[nH]ncc2c1 |r|
BDBM50319964 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50319965 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F |r|
BDBM50319966 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1cccc2[nH]ccc12 |r|
BDBM50319967 CN1C[C@@H]2C[C@H]1CN2c1ccc(cn1)-c1ccc2cc[nH]c2c1 |r|
BDBM50319936 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
BDBM50319937 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2occc2c1 |r|
BDBM50319938 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2sccc2c1 |r|
BDBM50319671 O=C(NCCCCN1CCCCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50319679 O=C(NCCCCN1CCCCC1)Nc1ccc(cc1)-c1ccccn1
BDBM50319939 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2[nH]ncc2c1 |r|
BDBM50319940 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50319941 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F |r|
BDBM50319942 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1cccc2[nH]ccc12 |r|
BDBM50319943 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2cc[nH]c2c1 |r|
BDBM50319944 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccc2[nH]c(C)cc2c1 |r|
BDBM50319945 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccccc1 |r|
BDBM50319946 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2occc2c1 |r|
BDBM50319947 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2sccc2c1 |r|
BDBM50319948 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2[nH]ncc2c1 |r|
BDBM50319949 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50319950 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F |r|
BDBM50319951 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1cccc2[nH]ccc12 |r|
BDBM50319952 CN1C[C@@H]2C[C@H]1CN2c1cnc(cn1)-c1ccc2cc[nH]c2c1 |r|
BDBM50319953 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccccc1 |r|
BDBM50319954 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2occc2c1 |r|
BDBM50319955 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2sccc2c1 |r|
BDBM50319956 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2[nH]ncc2c1 |r|
BDBM50319957 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2[nH]ccc2c1 |r|
BDBM50319958 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1ccc2[nH]c(cc2c1)C(F)(F)F |r|
BDBM50319959 CN1C[C@@H]2C[C@H]1CN2c1ncc(cn1)-c1cccc2[nH]ccc12 |r|
BDBM50323669 C1[C@@H]2C[C@H](Oc3ccccc3-c3cccnc3)[C@H]1CNC2 |r|
BDBM50323671 Oc1ccncc1-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323672 Oc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323673 Oc1cncc(c1)-c1ccccc1O[C@@H]1C[C@@H]2C[C@H]1CNC2 |r|
BDBM50323675 Fc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323677 Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323678 CS(=O)(=O)Nc1ccncc1-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323679 CS(=O)(=O)Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323680 CS(=O)(=O)Nc1cncc(c1)-c1ccccc1O[C@@H]1C[C@@H]2C[C@H]1CNC2 |r|
BDBM50323681 CCS(=O)(=O)Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323682 CC(C)S(=O)(=O)Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323683 CC(=O)Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323684 NC(=O)c1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50339931 Cc1cc[n+](CC#Cc2ccc(cc2)-c2ccc(cc2)C#CC[n+]2ccc(C)c(C)c2)cc1C
BDBM50339932 C(CC#Cc1cc(cc(c1)C#CCCC[n+]1cccc(c1)-c1ccccc1)C#CCCC[n+]1cccc(c1)-c1ccccc1)C[n+]1cccc(c1)-c1ccccc1
BDBM50339933 C(CC#Cc1cc(C#CCCC[n+]2cccc(c2)-c2ccccc2)c(cc1C#CCCC[n+]1cccc(c1)-c1ccccc1)C#CCCC[n+]1cccc(c1)-c1ccccc1)C[n+]1cccc(c1)-c1ccccc1
BDBM50339934 Cc1cc[n+](CCCc2ccc(cc2)-c2ccc(CCC[n+]3ccc(C)c(C)c3)cc2)cc1C
BDBM50339935 C(CCc1cc(CCCCC[n+]2cccc3ccccc23)cc(CCCCC[n+]2cccc3ccccc23)c1)CC[n+]1cccc2ccccc12
BDBM50339002 C[C@H]1CN2CCCC[C@@H]2CN1C(=O)c1ccc2OCCOc2c1 |r|
BDBM50339936 C(CCc1cc(CCCCC[n+]2ccc3ccccc3c2)cc(CCCCC[n+]2ccc3ccccc3c2)c1)CC[n+]1ccc2ccccc2c1
BDBM50339937 C(CCc1cc(CCCCC[n+]2cccc(c2)-c2ccccc2)cc(CCCCC[n+]2cccc(c2)-c2ccccc2)c1)CC[n+]1cccc(c1)-c1ccccc1
BDBM50339938 C(CCc1cc(CCCCC[n+]2cccc(c2)-c2ccccc2)c(CCCCC[n+]2cccc(c2)-c2ccccc2)cc1CCCCC[n+]1cccc(c1)-c1ccccc1)CC[n+]1cccc(c1)-c1ccccc1
BDBM50339001 Brc1ccc(OC(=O)N2CCCN3CCC[C@H]3C2)cc1 |r|
BDBM50339003 CC(C)N1CCCCN(CC1)C(=O)c1ccc(Cl)cc1
BDBM50339004 Clc1ccc(cc1)C(=O)NCC12CCCN1CCC2
BDBM50336020 CC(COc1ccc(\C=C/c2ccccc2)cc1)[N+](C)(C)C
BDBM50352783 Cc1cc(on1)C1=CCC[C@@H]2CC[C@H]1N2 |r,t:7|
BDBM50352784 CCc1cc(on1)C1=CCC[C@@H]2CC[C@H]1N2 |r,t:8|
BDBM50352785 CC(C)c1cc(on1)C1=CCC[C@@H]2CC[C@H]1N2 |r,t:9|
BDBM50352786 C1C[C@H]2N[C@@H]1CCC=C2c1cc(no1)-c1ccccc1 |r,c:8|
BDBM50352787 CCOC(=O)c1cc(on1)C1=CCC[C@@H]2CC[C@H]1N2 |r,t:11|
BDBM50352788 Cc1cc(on1)[C@@]1(O)CCC[C@@H]2CC[C@H]1N2 |r|
BDBM50352789 Cc1cc(on1)[C@]1(O)CCC[C@@H]2CC[C@H]1N2 |r|
BDBM50352790 Cc1noc2CC[C@@H]3CC[C@@H](N3)c12 |r|
BDBM50352791 CCOC(=O)c1noc2CC[C@@H]3CC[C@@H](N3)c12 |r|
BDBM50353945 CC1NCCOC1c1ccc(Cl)cc1
BDBM50353946 C(Cc1cc2ccccc2[nH]1)N1CCC(CC1)c1ccccc1
BDBM50353947 CC1CCN(CCc2cc3ccccc3[nH]2)CC1
BDBM50353948 NCC(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1
BDBM50353949 CN(C)C(c1ccc(C)cc1)c1ccc(C)cc1
BDBM50353944 C(Cc1nc2ccccc2[nH]1)N1CCC(CC1)c1ccccc1
BDBM50358024 BrC1=NOC2(C[NH+]3CCC2C3)C1 |t:1|
BDBM50346168 O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O |r|
BDBM50346172 C(C1CC2CCN1CC2)c1cccnc1 |(-4.02,-14.82,;-2.68,-15.59,;-1.35,-14.83,;-.02,-15.61,;-.03,-17.15,;-1.37,-17.91,;-2.69,-17.13,;-1.18,-16.89,;-1.65,-15.85,;-5.36,-15.59,;-6.68,-14.81,;-8.01,-15.59,;-8.01,-17.12,;-6.68,-17.89,;-5.36,-17.12,)|
BDBM50346173 C(C1CC2CCN1CC2)c1cncnc1 |(25.75,-14.83,;27.08,-15.6,;28.41,-14.84,;29.74,-15.61,;29.74,-17.16,;28.39,-17.92,;27.07,-17.14,;28.58,-16.9,;28.12,-15.85,;24.41,-15.59,;24.41,-17.13,;23.08,-17.9,;21.75,-17.13,;21.75,-15.59,;23.08,-14.82,)|
BDBM50346174 C1C[C@H](CN1)\C=C\c1cccnc1 |r|
BDBM50346176 C1CN2CCC1CC2c1cccnc1 |(-1.29,-30.86,;-1.3,-32.41,;-2.64,-33.17,;-2.24,-31.8,;-3.17,-31.34,;-2.63,-30.09,;-3.97,-30.85,;-3.97,-32.4,;-5.31,-33.16,;-6.63,-32.39,;-7.97,-33.16,;-7.97,-34.7,;-6.63,-35.47,;-5.31,-34.7,)|
BDBM50346177 C1CN2CCC1CC2c1cncnc1 |(29.21,-30.96,;29.2,-32.51,;27.86,-33.26,;28.26,-31.9,;27.33,-31.43,;27.87,-30.18,;26.53,-30.94,;26.53,-32.49,;25.19,-33.26,;25.19,-34.8,;23.86,-35.56,;22.53,-34.8,;22.53,-33.26,;23.86,-32.48,)|
BDBM50346178 CN1C2CCC1C=C(C2)c1cccnc1 |c:7|
BDBM50346179 CN1C2CCC1C=C(C2)c1cncnc1 |c:7|
BDBM50364856 O=S1(=O)c2ccccc2-c2ccc(cc12)N1CCN2CCC1CC2 |(9.73,-11.78,;8.95,-13.11,;8.19,-11.77,;7.7,-14.01,;6.2,-13.68,;5.16,-14.83,;5.64,-16.29,;7.13,-16.62,;8.17,-15.48,;9.71,-15.48,;10.72,-16.64,;12.24,-16.34,;12.73,-14.89,;11.72,-13.72,;10.21,-14.03,;14.25,-14.59,;15.21,-15.86,;16.72,-15.87,;17.72,-14.73,;17.48,-13.28,;16.07,-12.5,;14.65,-13.09,;15.41,-14.42,;16.75,-13.64,)|
BDBM50364857 CN1CC2CN(CC2C1)c1ccc2oc3ccccc3c(=O)c2c1
BDBM50374401 Oc1ccc(Cl)cc1NC(=O)Nc1cc(ccc1Cl)C(F)(F)F
BDBM50374402 COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
BDBM50374403 NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1cccc2ccccc12 |w:14.13,9.19,10.10,c:12|
BDBM50374404 OCc1sc(Nc2ccc(F)c(c2)C(F)(F)F)nc1-c1ccncc1
BDBM50373059 Cc1cc(on1)C(C=Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 |w:7.7|
BDBM50373060 CCOC(=O)C(C=Nc1ccc(OCC)cc1)C(=O)c1ccccc1Cl |w:6.5|
BDBM50381965 CCN(CC)CCCNc1nnc(o1)-c1ccc(NC(=O)c2ccccc2F)cc1
BDBM50381966 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCCC2)o1
BDBM50381967 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1
BDBM50381968 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCCCCC2)o1
BDBM50381969 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCOCC2)o1
BDBM50381970 Clc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1
BDBM50381971 Cc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1
BDBM50381972 Fc1cccc(c1)C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1
BDBM50381973 Fc1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1
BDBM50381974 O=C(Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1)C1CCCCC1
BDBM50381975 O=C(Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1)C1CCCCCC1
BDBM50381976 Fc1cc(ccc1NC(=O)c1ccccc1F)-c1nnc(NCCCN2CCCCC2)o1
BDBM50381977 CCc1cc(ccc1NC(=O)c1ccccc1F)-c1nnc(NCCCN2CCCCC2)o1
BDBM50381978 Cc1cc(ccc1NC(=O)c1ccccc1F)-c1nnc(NCCCN2CCCCC2)o1
BDBM50381979 Cc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
BDBM50381980 COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
BDBM50381981 COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCOCC2)o1
BDBM50381982 CCOc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
BDBM50381983 Fc1ccccc1C(=O)Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(c1)C(F)(F)F
BDBM50381984 CCc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
BDBM50381985 Fc1cccc(F)c1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1
BDBM50381986 O=C(Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1)c1ccccc1
BDBM50381987 O=C(Nc1ccc(cc1)-c1nnc(NCCCN2CCCCC2)o1)C1CCCC1
BDBM50381988 Fc1ccccc1C(=O)Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(Cl)c1
BDBM50381989 Fc1ccccc1C(=O)Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(F)c1
BDBM50382035 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCCOCC2)o1
BDBM50382036 CN1CCN(CCCNc2nnc(o2)-c2ccc(NC(=O)c3ccccc3F)cc2)CC1
BDBM50382037 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCC(F)(F)CC2)o1
BDBM50382038 FC1CCN(CCCNc2nnc(o2)-c2ccc(NC(=O)c3ccccc3F)cc2)CC1
BDBM50382039 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2C[C@@H]3CC[C@H]2C3)o1 |r|
BDBM50382040 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCN2CCN3CCC2CC3)o1 |(-15.54,4.95,;-16.86,4.18,;-18.21,4.95,;-19.53,4.18,;-19.54,2.64,;-18.19,1.87,;-16.87,2.64,;-15.55,1.87,;-15.55,.33,;-14.2,2.64,;-12.88,1.87,;-12.88,.33,;-11.55,-.44,;-10.2,.33,;-10.2,1.88,;-11.55,2.65,;-8.87,-.43,;-8.85,-1.97,;-7.37,-2.43,;-6.49,-1.17,;-4.95,-1.14,;-4.2,.21,;-2.66,.23,;-1.91,1.58,;-.37,1.6,;.26,2.99,;1.7,3.41,;2.99,2.48,;3.04,.93,;1.85,-.05,;.28,.29,;.68,1.78,;1.98,1.28,;-7.41,.07,)|
BDBM50382041 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCCN2CCCOCC2)o1
BDBM50382042 CCN(CC)CCCCNc1nnc(o1)-c1ccc(NC(=O)c2ccccc2F)cc1
BDBM50382043 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCCN2CCCCC2)o1
BDBM50382044 O=C(Nc1ccc(cc1)-c1nnc(NCCCCN2CCCCC2)o1)c1ccccc1
BDBM50382045 COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCCN2CCCCC2)o1
BDBM50382046 Fc1ccccc1C(=O)Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)c(Cl)c1
BDBM50382047 COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCCN2CCOCC2)o1
BDBM50382048 Fc1ccccc1C(=O)Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1
BDBM50382049 FC1CCN(CCCCNc2nnc(o2)-c2ccc(NC(=O)c3ccccc3F)cc2)CC1
BDBM50382050 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCCN2CCOCC2)o1
BDBM50382051 C[C@@H]1CC[C@@H](C)N1CCCNc1nnc(o1)-c1ccc(NC(=O)c2ccccc2F)cc1 |r|
BDBM50382052 Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(NCCCCN2CCCC2)o1
BDBM50382053 O=C(Nc1ccc(cc1)-c1nnc(NCCCCN2CCCCC2)o1)C1CCCCC1
BDBM50382054 Fc1cc(NC(=O)c2ccccc2)ccc1-c1nnc(NCCCCN2CCOCC2)o1
BDBM50364875 CN1C[C@H]2CN(C[C@@H]12)c1ccc2-c3ccc(cc3C(=O)c2c1)N1C[C@@H]2CN(C)[C@@H]2C1 |r|
BDBM50364890 CCN(CC)CCOc1ccc2-c3ccc(OCCN(CC)CC)cc3C(=O)c2c1
BDBM50366779 CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)|
BDBM50377050 O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1 |TLB:2:3:9:7.6|
BDBM50369323 CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C |r|
BDBM50398844 CN1CC2CC(C1)C=C(C2)c1ccc(F)nc1 |c:8,THB:10:8:2.1.6:4|
BDBM50398845 Fc1ccc(cn1)C1=CC2CNCC(C2)C1 |t:8,TLB:4:7:12.11.10:14|
BDBM50398846 C1NCC2CC1CC(=C2)c1cncc(c1)-c1ccccc1 |c:8,TLB:9:7:0.1.2:4|
BDBM50399292 Fc1cncc(c1)-c1cc(NC(=O)CCCN2CCCCC2)[nH]n1
BDBM50399293 COc1ccc(cc1)-c1cc(NC(=O)CCCCN2CCCN(CC2)C(C)=O)[nH]n1
BDBM50397934 Fc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397935 Fc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM50397936 Fc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50398847 N#Cc1cncc(c1)C1=C[C@@H]2CNC[C@@H](C2)C1 |r,t:9|
BDBM50398848 N#Cc1cncc(c1)C1=C[C@H]2CNC[C@H](C2)C1 |r,t:9|
BDBM50398849 Fc1cncc(c1)C1=C[C@@H]2CNC[C@@H](C2)C1 |r,t:8|
BDBM50397886 Brc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM50397887 Brc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397888 Clc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397937 Cc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397938 Cc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397939 O=C(N1CC2CNCC2C1)c1occc1C#N
BDBM50398850 Fc1cncc(c1)C1=C[C@H]2CNC[C@H](C2)C1 |r,t:8|
BDBM50398851 CN1CC2CC(C1)C=C(C2)c1cncc(Oc2ccccc2)c1 |c:8,THB:10:8:2.1.6:4|
BDBM50398852 COc1ccc(cn1)C1=CC2CNCC(C2)C1 |t:9,TLB:5:8:13.12.11:15|
BDBM50397889 Clc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM50397890 Clc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397891 Fc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397940 O=C(N1CC2CNCC2C1)c1cc(co1)C#N
BDBM50397941 O=C(N1CC2CNCC2C1)c1ccc(o1)C#N
BDBM50397942 Brc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50398853 CN1CC2CC(C1)C=C(C2)c1ccc(Cl)nc1 |c:8,THB:10:8:2.1.6:4|
BDBM50398854 FC(F)(F)c1cncc(c1)C1=CC2CNCC(C2)C1 |t:11,TLB:8:10:15.14.13:17|
BDBM50398855 CN1CC2CC(C1)C=C(C2)c1cncc(c1)C#N |c:8,THB:10:8:2.1.6:4|
BDBM50397892 Fc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM50397893 Fc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397894 O=C(N1CC2CNC(C2)C1)c1ccncc1
BDBM50397944 C1NCC2CC1CN(C2)c1cccnc1
BDBM50398856 CN1CC2CC(C1)C=C(C2)c1cncc(Cl)c1 |c:8,THB:10:8:2.1.6:4|
BDBM50398857 Clc1cncc(c1)C1=CC2CNCC(C2)C1 |t:8,TLB:5:7:12.11.10:14|
BDBM50398858 CN1CC2CC(C1)C=C(C2)c1cncc(F)c1 |c:8,THB:10:8:2.1.6:4|
BDBM50397895 O=C(N1CC2CNCC(C2)C1)c1ccncc1
BDBM50397896 O=C(N1CC2CNCC2C1)c1ccncc1
BDBM50397897 O=C(N1C[C@@H]2CN[C@H](C2)C1)c1ccco1 |r|
BDBM50398859 COc1cc(cnc1Cl)C1=CC2CC(CN(C)C2)C1 |t:10,THB:4:9:14.15.17:12|
BDBM50398860 COc1cc(cnc1Cl)C1=CC2CNCC(C2)C1 |t:10,TLB:4:9:14.13.12:16|
BDBM50398861 CN1CC2CC(C1)C=C(C2)c1cncc(OCc2ccccc2)c1 |c:8,THB:10:8:2.1.6:4|
BDBM50397898 O=C(N1C[C@H]2CN[C@@H](C2)C1)c1ccco1 |r|
BDBM50397899 O=C(N1CC2CNCC(C2)C1)c1ccco1
BDBM50397900 O=C(N1CC2CNCC2C1)c1ccco1
BDBM50397901 O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1 |r|
BDBM50398815 CC(C)Oc1cncc(c1)C1=CC2CNCC(C2)C1 |t:11,TLB:8:10:15.14.13:17|
BDBM50398816 COc1cncc(c1)C1=CC2CC(CN(C)C2)C1 |t:9,THB:6:8:13.14.16:11|
BDBM50398817 COc1cncc(c1)C1=CC2CNCC(C2)C1 |t:9,TLB:6:8:13.12.11:15|
BDBM50398862 C(Oc1cncc(c1)C1=CC2CNCC(C2)C1)c1ccccc1 |t:9,TLB:6:8:13.12.11:15|
BDBM50397902 O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1 |r|
BDBM50397903 O=C(C1CC1)N1CC2CNCC(C2)C1
BDBM50397904 O=C(C1CC1)N1CC2CNCC2C1
BDBM50397905 CCOc1cncc(\C=C\CCNC)c1
BDBM50398818 CN1C[C@H]2C[C@@H](C1)C=C(C2)c1cccnc1 |r,c:8|
BDBM50398819 CN1C[C@@H]2C[C@H](C1)C=C(C2)c1cccnc1 |r,c:8|
BDBM50398820 C1NC[C@@H]2C[C@H]1CC(=C2)c1cccnc1 |r,c:8|
BDBM50397906 COc1ccc(cc1)C(=O)N1CC2CNCC(C2)C1
BDBM50397907 O=C(N1CC2CNCC(C2)C1)c1ccccc1
BDBM50397908 O=C(N1CC2CNCC2C1)c1ccc(Oc2ccccc2)cc1
BDBM50398821 C1NC[C@H]2C[C@@H]1CC(=C2)c1cccnc1 |r,c:8|
BDBM50398822 Fc1ccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)cc1 |t:13,TLB:10:12:17.16.15:19|
BDBM50398823 Clc1ccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)cc1 |t:13,TLB:10:12:17.16.15:19|
BDBM50397909 COc1ccc(cc1)C(=O)N1CC2CNCC2C1
BDBM50397910 O=C(N1CC2CNCC2C1)c1ccccc1
BDBM50397911 O=C(N1CC2CNCC2C1)c1ccccn1
BDBM50398824 Clc1cccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)c1 |t:14,TLB:11:13:18.17.16:20|
BDBM50398825 Clc1ccccc1Oc1cncc(c1)C1=CC2CNCC(C2)C1 |t:16,TLB:12:14:19.18.17:21|
BDBM50398826 COc1ccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)cc1 |t:14,TLB:11:13:18.17.16:20|
BDBM50397912 O=C(N1CC2CNCC2C1)c1cccnc1
BDBM50397913 Cc1ncoc1C(=O)N1CC2CNCC2C1
BDBM50397914 O=C(N1CC2CNCC2C1)c1cnco1
BDBM50398827 COc1cccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)c1 |t:15,TLB:12:14:19.18.17:21|
BDBM50398828 COc1ccccc1Oc1cncc(c1)C1=CC2CNCC(C2)C1 |t:17,TLB:13:15:20.19.18:22|
BDBM50397915 O=C(N1CC2CNCC2C1)c1ccno1
BDBM50397916 O=C(N1CC2CNCC2C1)c1ncco1
BDBM50397917 O=C(N1CC2CNCC2C1)c1ccoc1
BDBM50397918 Brc1ccc(o1)C(=O)N1C[C@@H]2CN[C@H](C2)C1 |r|
BDBM50398829 C1NCC2CC1CC(=C2)c1ccc2nccnc2c1 |c:8,TLB:9:7:0.1.2:4|
BDBM50398830 Clc1ccc(nn1)C1=CC2CNCC(C2)C1 |t:8,TLB:4:7:12.11.10:14|
BDBM50398831 C1NCC2CC1CC(=C2)c1cnccn1 |c:8,TLB:9:7:0.1.2:4|
BDBM50397919 Fc1ccc(o1)C(=O)N1C[C@@H]2CN[C@H](C2)C1 |r|
BDBM50397920 Brc1ccc(o1)C(=O)N1C[C@H]2CN[C@@H](C2)C1 |r|
BDBM50397921 Clc1ccc(o1)C(=O)N1C[C@H]2CN[C@@H](C2)C1 |r|
BDBM50398832 C1NCC2CC1CC(=C2)c1cncnc1 |c:8,TLB:9:7:0.1.2:4|
BDBM50398833 C1NCC2CC1CC(=C2)c1ccncc1 |c:8,TLB:9:7:0.1.2:4|
BDBM50398834 CN1CC2CC(C1)C=C(C2)c1cnccc1C#N |c:8,THB:10:8:2.1.6:4|
BDBM50397922 Fc1ccc(o1)C(=O)N1C[C@H]2CN[C@@H](C2)C1 |r|
BDBM50397923 Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397924 Cc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50398835 N#Cc1ccncc1C1=CC2CNCC(C2)C1 |t:9,TLB:7:8:13.12.11:15|
BDBM50398836 CN1CC2CC(C1)C=C(C2)c1cnccc1Cl |c:8,THB:10:8:2.1.6:4|
BDBM50398837 Clc1ccncc1C1=CC2CNCC(C2)C1 |t:8,TLB:6:7:12.11.10:14|
BDBM50398838 C1NCC2CC1CC(=C2)c1cncc(Oc2ccccc2)c1 |c:8,TLB:9:7:0.1.2:4|
BDBM50397925 O=C(N1CC2CNCC(C2)C1)c1occc1C#N
BDBM50397926 O=C(N1CC2CNCC(C2)C1)c1cc(co1)C#N
BDBM50397927 O=C(N1CC2CNCC(C2)C1)c1ccc(o1)C#N
BDBM50398839 CC(C)Oc1cncc(c1)C1=CC2CC(CN(C)C2)C1 |t:11,THB:8:10:15.16.18:13|
BDBM50398840 C1NCC2CC1CC(=C2)c1ccc(nc1)-c1ccccc1 |c:8,TLB:9:7:0.1.2:4|
BDBM50397928 Brc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397929 Brc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM50397930 Brc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50398841 Cc1ccc(cn1)C1=CC2CNCC(C2)C1 |t:8,TLB:4:7:12.11.10:14|
BDBM50398842 COc1ccc(cn1)C1=CC2CC(CN(C)C2)C1 |t:9,THB:5:8:13.14.16:11|
BDBM50398843 Clc1ccc(cn1)C1=CC2CNCC(C2)C1 |t:8,TLB:4:7:12.11.10:14|
BDBM50397931 Clc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397932 Clc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM50397933 Clc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50387567 C1CN2CC1CC21CCN(C1)c1cccnc1 |TLB:10:6:1.0:3,THB:7:6:1.0:3|
BDBM50387568 C1CC2(CN1c1cccnc1)CC1CCN2CC1
BDBM50387569 C1CN2CCC1C21CCN(C1)c1cccnc1 |TLB:10:6:0.1:3.4,THB:7:6:0.1:3.4|
BDBM50389163 CC(C)N1CCCCN(CC1)C(=O)c1ccc2OCCOc2c1
BDBM50389164 Brc1ccc(OC(=O)N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1 |r|
BDBM50389165 CCC#CCN1CCC[C@@H]1CNC(=O)c1ccc2ncsc2c1 |r|
BDBM50389166 CCC#CCN1CCC[C@H]1CNC(=O)c1ccc2ncsc2c1 |r|
BDBM50389167 CC1CCCC1N1CC[C@@H](C1)NC(=O)c1ccc2ncsc2c1 |r|
BDBM50393250 C1CN2CCC1CCC2c1cccnc1 |(-.29,3.18,;.12,1.99,;-1.2,1.27,;-1.76,2.72,;-.87,3.99,;.66,3.93,;1.76,2.87,;1.54,1.35,;.2,.63,;.23,-.91,;1.59,-1.65,;1.63,-3.19,;.31,-3.99,;-1.04,-3.25,;-1.08,-1.71,)|
BDBM50393251 CN1CC2CN(CC2C1)c1ccc(nn1)-c1ccc2[nH]ccc2c1
BDBM50393252 C1CN2CCC1[C@H](C2)Oc1ccc(nn1)-c1ccc2[nH]ccc2c1 |r,wU:6.9,(10.31,-30.96,;10.31,-32.5,;11.64,-33.26,;10.9,-31.9,;12.4,-31.51,;11.64,-30.18,;12.97,-30.96,;12.97,-32.5,;14.31,-30.2,;15.64,-30.97,;16.97,-30.21,;18.3,-30.98,;18.3,-32.52,;16.96,-33.29,;15.63,-32.51,;19.62,-33.3,;19.61,-34.84,;20.94,-35.61,;22.28,-34.84,;23.75,-35.31,;24.65,-34.07,;23.75,-32.82,;22.28,-33.3,;20.95,-32.53,)|
BDBM50393253 CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r|
BDBM50393254 CC[C@@H]1CC[C@@H](CC=C)N2CCCC[C@@H]12 |r|
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,)|
BDBM50393256 O=C1O[C@@]2(CN1c1ccc3sccc3c1)CN1CCC2CC1 |wD:3.2,TLB:4:3:18.17:20.21,THB:2:3:18.17:20.21,(3.94,-45.51,;2.1,-45.02,;1.41,-43.23,;-.5,-43.33,;-.99,-45.17,;.61,-46.21,;.7,-48.13,;-.38,-49.21,;0,-50.69,;1.48,-51.1,;2.16,-52.47,;3.68,-52.25,;3.93,-50.73,;2.57,-50.02,;2.19,-48.54,;-.83,-41.59,;-2.52,-40.84,;-4.34,-41.64,;-4.09,-43.36,;-2.18,-42.54,;-1.87,-40.18,;-2.43,-38.81,)|
BDBM50393241 CN1CC2CN(CC2C1)c1ccc(nc1)-c1ccccc1
BDBM50393244 C1c2cc(cnc2O[C@]11CN2CCC1CC2)-c1ccoc1 |r,wU:8.8,(21.23,-.78,;22.37,.25,;23.89,.09,;24.79,1.32,;24.17,2.73,;22.65,2.89,;21.75,1.65,;20.22,1.49,;19.9,-.01,;19.9,-1.55,;18.56,-2.31,;17.23,-1.55,;17.23,-.01,;18.56,.77,;19.32,-.56,;17.82,-.96,;26.33,1.34,;27.22,2.6,;28.69,2.15,;28.72,.6,;27.26,.11,)|
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,)|
BDBM50393248 Brc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,TLB:18:17:13.12:15.16,THB:9:10:13.12:15.16,(-.69,-12.68,;-2.04,-13.43,;-2.06,-14.97,;-3.4,-15.72,;-4.72,-14.94,;-4.71,-13.4,;-3.37,-12.64,;-6.06,-15.69,;-6.08,-17.23,;-7.38,-14.9,;-8.73,-15.65,;-10.2,-15.01,;-11.56,-15.62,;-11.84,-17.01,;-10.46,-16.38,;-10.71,-14.48,;-10.27,-13.37,;-8.92,-17.03,;-8.16,-18.37,;-8.94,-19.7,;-10.48,-19.68,;-11.28,-21.01,;-10.51,-22.35,;-8.96,-22.36,;-8.18,-21.03,)|
BDBM50393249 Cc1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(5.74,.65,;4.2,.81,;3.44,2.15,;1.93,1.84,;1.77,.31,;3.17,-.33,;.43,-.46,;.43,-2,;-.9,.32,;-2.23,-.45,;-3.56,.33,;-4.89,-.44,;-4.89,-1.98,;-3.56,-2.75,;-4.3,-1.39,;-2.81,-1,;-2.23,-1.98,;-.9,-2.76,;-.9,-4.3,;-2.24,-5.06,;-2.24,-6.6,;-.91,-7.37,;.43,-6.6,;.43,-5.06,)|
BDBM50393242 C1NCC2CN(CC12)c1ccc(nc1)-c1ccccc1
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,)|
BDBM50399762 Cc1c(oc2ccc(Cl)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(19.47,-38.89,;20.72,-39.8,;20.71,-41.34,;22.17,-41.82,;23.07,-40.58,;24.59,-40.43,;25.23,-39.04,;24.33,-37.79,;24.96,-36.39,;22.81,-37.95,;22.18,-39.34,;19.56,-42.37,;19.55,-43.91,;18.22,-41.6,;16.89,-42.36,;15.56,-41.59,;14.22,-42.36,;14.22,-43.91,;15.56,-44.67,;14.77,-43.33,;16.15,-42.83,;16.89,-43.91,;18.22,-44.68,;18.22,-46.22,;16.88,-46.99,;16.88,-48.53,;18.21,-49.3,;19.55,-48.52,;19.55,-46.99,)|
BDBM50399763 Cc1c(oc2ccc(C)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(6.22,-40.18,;7.47,-41.09,;7.46,-42.62,;8.92,-43.11,;9.82,-41.87,;11.34,-41.72,;11.98,-40.32,;11.08,-39.08,;11.71,-37.67,;9.56,-39.23,;8.93,-40.62,;6.31,-43.66,;6.3,-45.2,;4.97,-42.88,;3.64,-43.65,;2.31,-42.87,;.97,-43.65,;.97,-45.19,;2.31,-45.95,;1.52,-44.61,;2.9,-44.12,;3.64,-45.19,;4.97,-45.96,;4.97,-47.5,;3.63,-48.27,;3.63,-49.81,;4.96,-50.58,;6.3,-49.81,;6.3,-48.27,)|
BDBM50399764 Cc1c(oc2c(F)cccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(34.23,-28.03,;35.47,-28.94,;35.46,-30.48,;36.92,-30.96,;37.82,-29.72,;39.35,-29.57,;40.24,-30.83,;39.98,-28.18,;39.08,-26.93,;37.56,-27.09,;36.93,-28.47,;34.31,-31.51,;34.3,-33.05,;32.98,-30.74,;31.64,-31.5,;30.31,-30.73,;28.98,-31.5,;28.98,-33.05,;30.31,-33.81,;29.52,-32.47,;30.9,-31.97,;31.64,-33.05,;32.97,-33.82,;32.97,-35.36,;31.63,-36.13,;31.63,-37.67,;32.96,-38.44,;34.3,-37.66,;34.3,-36.13,)|
BDBM50399765 Cc1c(oc2ccc(F)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(19.29,-27.28,;20.54,-28.19,;20.53,-29.72,;21.99,-30.21,;22.89,-28.97,;24.41,-28.82,;25.05,-27.42,;24.15,-26.18,;24.78,-24.77,;22.63,-26.33,;22,-27.72,;19.38,-30.76,;19.37,-32.3,;18.04,-29.98,;16.71,-30.75,;15.38,-29.97,;14.05,-30.75,;14.05,-32.29,;15.38,-33.05,;14.59,-31.72,;15.97,-31.22,;16.71,-32.29,;18.04,-33.06,;18.04,-34.61,;16.7,-35.37,;16.7,-36.91,;18.03,-37.69,;19.37,-36.91,;19.37,-35.37,)|
BDBM50399766 Fc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(11.82,-24.93,;11.19,-26.33,;12.09,-27.58,;11.45,-28.98,;9.93,-29.13,;9.02,-30.37,;7.56,-29.88,;7.57,-28.35,;9.04,-27.88,;9.67,-26.49,;6.41,-30.92,;6.41,-32.46,;5.08,-30.14,;3.74,-30.91,;2.41,-30.13,;1.08,-30.91,;1.08,-32.45,;2.41,-33.21,;1.62,-31.88,;3,-31.38,;3.74,-32.45,;5.07,-33.22,;5.07,-34.77,;3.73,-35.53,;3.73,-37.07,;5.07,-37.85,;6.41,-37.07,;6.4,-35.53,)|
BDBM50399767 Oc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(39.86,-14.21,;39.23,-15.62,;40.13,-16.87,;39.49,-18.26,;37.97,-18.41,;37.07,-19.65,;35.61,-19.17,;35.61,-17.63,;37.08,-17.16,;37.71,-15.77,;34.45,-20.2,;34.45,-21.74,;33.12,-19.43,;31.78,-20.19,;30.45,-19.41,;29.12,-20.19,;29.12,-21.74,;30.45,-22.5,;29.66,-21.16,;31.04,-20.66,;31.78,-21.74,;33.12,-22.51,;33.11,-24.05,;31.77,-24.82,;31.77,-26.36,;33.11,-27.13,;34.45,-26.36,;34.45,-24.82,)|
BDBM50399768 Cc1ccc2cc(oc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(27.77,-15.84,;26.23,-15.99,;25.33,-14.75,;23.81,-14.9,;23.19,-16.29,;21.72,-16.76,;21.71,-18.3,;23.17,-18.78,;24.08,-17.54,;25.6,-17.39,;20.56,-19.33,;20.56,-20.87,;19.23,-18.55,;17.89,-19.32,;16.56,-18.54,;15.23,-19.32,;15.23,-20.86,;16.56,-21.63,;15.77,-20.29,;17.15,-19.79,;17.89,-20.86,;19.22,-21.64,;19.22,-23.18,;17.88,-23.94,;17.88,-25.48,;19.22,-26.26,;20.56,-25.48,;20.55,-23.94,)|
BDBM50399769 Cc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(11.59,-12.88,;10.96,-14.29,;11.86,-15.54,;11.22,-16.93,;9.7,-17.08,;8.8,-18.32,;7.34,-17.84,;7.34,-16.3,;8.81,-15.83,;9.44,-14.44,;6.18,-18.87,;6.18,-20.41,;4.85,-18.09,;3.51,-18.86,;2.18,-18.08,;.85,-18.86,;.85,-20.4,;2.18,-21.17,;1.4,-19.83,;2.77,-19.33,;3.51,-20.4,;4.85,-21.18,;4.84,-22.72,;3.51,-23.48,;3.5,-25.03,;4.84,-25.8,;6.18,-25.02,;6.18,-23.48,)|
BDBM50399770 Cc1c(oc2ccccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(33.38,-1.89,;34.63,-2.8,;34.62,-4.34,;36.08,-4.82,;36.98,-3.58,;38.5,-3.43,;39.14,-2.04,;38.24,-.79,;36.72,-.94,;36.09,-2.33,;33.47,-5.37,;33.46,-6.91,;32.13,-4.6,;30.79,-5.36,;29.46,-4.59,;28.13,-5.36,;28.13,-6.91,;29.46,-7.67,;28.68,-6.33,;30.06,-5.83,;30.79,-6.91,;32.13,-7.68,;32.13,-9.22,;30.79,-9.99,;30.79,-11.53,;32.12,-12.3,;33.46,-11.53,;33.46,-9.99,)|
BDBM50399771 CCOc1cccc2cc(oc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:15.16,wD:22.26,(27.02,-8.29,;26.13,-7.03,;26.77,-5.63,;25.87,-4.37,;26.5,-2.98,;25.6,-1.73,;24.08,-1.89,;23.46,-3.27,;21.99,-3.74,;21.99,-5.28,;23.44,-5.76,;24.35,-4.52,;20.83,-6.31,;20.83,-7.85,;19.5,-5.54,;18.16,-6.3,;16.83,-5.53,;15.5,-6.3,;15.5,-7.85,;16.83,-8.61,;16.05,-7.27,;17.42,-6.77,;18.16,-7.85,;19.5,-8.62,;19.49,-10.16,;18.16,-10.93,;18.15,-12.47,;19.49,-13.24,;20.83,-12.46,;20.82,-10.93,)|
BDBM50399772 COc1cccc2cc(oc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(11.42,-6.5,;12.06,-5.09,;11.16,-3.84,;11.8,-2.44,;10.9,-1.19,;9.38,-1.35,;8.75,-2.74,;7.28,-3.21,;7.28,-4.75,;8.74,-5.23,;9.64,-3.99,;6.12,-5.78,;6.12,-7.32,;4.79,-5,;3.45,-5.77,;2.12,-4.99,;.79,-5.77,;.79,-7.31,;2.12,-8.08,;1.33,-6.74,;2.71,-6.24,;3.45,-7.31,;4.79,-8.09,;4.78,-9.63,;3.44,-10.4,;3.44,-11.94,;4.78,-12.71,;6.12,-11.93,;6.12,-10.4,)|
BDBM50399773 COc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(40.87,-44.06,;39.33,-44.22,;38.7,-45.63,;39.6,-46.88,;38.97,-48.27,;37.44,-48.42,;36.54,-49.66,;35.08,-49.18,;35.09,-47.64,;36.55,-47.17,;37.18,-45.78,;33.93,-50.21,;33.92,-51.75,;32.59,-49.44,;31.25,-50.2,;29.92,-49.42,;28.59,-50.2,;28.59,-51.75,;29.92,-52.51,;29.14,-51.17,;30.52,-50.67,;31.25,-51.75,;32.59,-52.52,;32.59,-54.06,;31.25,-54.83,;31.24,-56.37,;32.58,-57.15,;33.92,-56.37,;33.92,-54.83,)|
BDBM50399774 Brc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(24.79,-45.11,;24.16,-46.52,;25.06,-47.77,;24.43,-49.17,;22.9,-49.31,;22,-50.55,;20.54,-50.07,;20.55,-48.53,;22.01,-48.07,;22.64,-46.68,;19.39,-51.11,;19.38,-52.65,;18.05,-50.33,;16.71,-51.1,;15.38,-50.32,;14.05,-51.1,;14.05,-52.64,;15.38,-53.4,;14.6,-52.06,;15.98,-51.57,;16.71,-52.64,;18.05,-53.41,;18.05,-54.96,;16.71,-55.72,;16.7,-57.26,;18.04,-58.04,;19.38,-57.26,;19.38,-55.72,)|
BDBM50399775 Clc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(12,-44.81,;11.37,-46.21,;12.27,-47.46,;11.63,-48.86,;10.11,-49.01,;9.21,-50.25,;7.75,-49.76,;7.75,-48.23,;9.22,-47.76,;9.85,-46.37,;6.59,-50.8,;6.59,-52.34,;5.26,-50.02,;3.92,-50.79,;2.59,-50.01,;1.26,-50.79,;1.26,-52.33,;2.59,-53.1,;1.8,-51.76,;3.18,-51.26,;3.92,-52.33,;5.25,-53.11,;5.25,-54.65,;3.91,-55.42,;3.91,-56.96,;5.25,-57.73,;6.59,-56.95,;6.58,-55.42,)|
BDBM50399776 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1cccs1 |r,wU:3.2,wD:10.12,(34.31,-36.29,;34.32,-34.75,;32.99,-33.98,;31.65,-34.74,;30.32,-33.97,;28.99,-34.74,;28.99,-36.28,;30.32,-37.05,;29.54,-35.71,;30.91,-35.21,;31.65,-36.28,;32.98,-37.06,;32.98,-38.6,;31.64,-39.36,;31.64,-40.9,;32.97,-41.67,;34.31,-40.9,;34.31,-39.36,;35.47,-33.72,;35.48,-32.19,;36.94,-31.72,;37.84,-32.96,;36.93,-34.2,;39.38,-32.97,;40.29,-31.73,;41.75,-32.21,;41.74,-33.75,;40.27,-34.22,)|
BDBM50399777 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1ccccn1 |r,wU:3.2,wD:10.12,(17.82,-36.07,;17.82,-34.53,;16.49,-33.76,;15.15,-34.53,;13.82,-33.75,;12.49,-34.53,;12.49,-36.07,;13.82,-36.83,;13.04,-35.49,;14.42,-34.99,;15.15,-36.07,;16.48,-36.84,;16.48,-38.38,;15.15,-39.14,;15.14,-40.68,;16.48,-41.46,;17.82,-40.68,;17.81,-39.14,;18.97,-33.5,;18.98,-31.97,;20.44,-31.5,;21.34,-32.75,;20.43,-33.98,;22.88,-32.76,;23.65,-31.43,;25.18,-31.43,;25.95,-32.77,;25.18,-34.1,;23.64,-34.1,)|
BDBM50399779 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1ccccc1 |r,wU:3.2,wD:10.12,(40.04,-22.15,;40.04,-20.61,;38.71,-19.84,;37.37,-20.6,;36.04,-19.83,;34.72,-20.6,;34.72,-22.14,;36.04,-22.91,;35.26,-21.57,;36.64,-21.07,;37.37,-22.14,;38.71,-22.92,;38.7,-24.46,;37.37,-25.22,;37.36,-26.76,;38.7,-27.53,;40.04,-26.76,;40.03,-25.22,;41.19,-19.58,;41.2,-18.04,;42.66,-17.58,;43.56,-18.82,;42.65,-20.06,;45.1,-18.83,;45.86,-20.17,;47.4,-20.18,;48.18,-18.85,;47.4,-17.51,;45.87,-17.51,)|
BDBM50399780 Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(34.89,-18.91,;33.35,-18.9,;32.45,-17.65,;30.99,-18.12,;30.98,-19.66,;32.44,-20.14,;29.83,-20.69,;29.83,-22.23,;28.5,-19.92,;27.16,-20.68,;25.83,-19.9,;24.51,-20.68,;24.51,-22.22,;25.83,-22.98,;25.05,-21.65,;26.43,-21.15,;27.16,-22.22,;28.5,-22.99,;28.49,-24.53,;27.16,-25.3,;27.15,-26.84,;28.49,-27.61,;29.83,-26.83,;29.82,-25.3,)|
BDBM50399781 Brc1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(21.88,-19.63,;20.34,-19.62,;19.44,-18.37,;17.98,-18.84,;17.97,-20.37,;19.43,-20.86,;16.82,-21.41,;16.81,-22.95,;15.48,-20.63,;14.15,-21.4,;12.82,-20.62,;11.49,-21.4,;11.49,-22.94,;12.82,-23.7,;12.03,-22.36,;13.41,-21.86,;14.15,-22.94,;15.48,-23.71,;15.48,-25.25,;14.14,-26.01,;14.14,-27.55,;15.47,-28.33,;16.81,-27.55,;16.81,-26.01,)|
BDBM50399782 Cc1ccsc1\C=C\C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(35.12,-1.47,;36.37,-2.37,;37.83,-1.89,;38.74,-3.13,;37.84,-4.38,;36.38,-3.91,;35.04,-4.67,;33.71,-3.9,;32.37,-4.67,;32.37,-6.21,;31.04,-3.89,;29.7,-4.66,;28.38,-3.88,;27.05,-4.66,;27.05,-6.2,;28.38,-6.96,;27.59,-5.62,;28.97,-5.13,;29.7,-6.2,;31.04,-6.97,;31.04,-8.51,;29.7,-9.28,;29.7,-10.81,;31.03,-11.59,;32.37,-10.81,;32.36,-9.28,)|
BDBM50399783 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)\C=C\c1ccccc1 |r,wU:3.2,wD:10.12,(18.34,-5.97,;18.35,-4.43,;17.02,-3.65,;15.68,-4.42,;14.35,-3.64,;13.02,-4.42,;13.02,-5.96,;14.35,-6.72,;13.57,-5.38,;14.94,-4.88,;15.68,-5.96,;17.01,-6.73,;17.01,-8.27,;15.67,-9.04,;15.67,-10.57,;17.01,-11.35,;18.34,-10.57,;18.34,-9.03,;19.68,-3.66,;21.02,-4.43,;22.35,-3.67,;23.68,-4.45,;25.01,-3.68,;25.02,-2.14,;23.68,-1.37,;22.35,-2.14,)|
BDBM50399784 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(on1)-c1ccccc1 |r,wU:3.2,wD:10.12,(6.26,-10.3,;6.27,-8.76,;4.94,-7.98,;3.6,-8.75,;2.27,-7.97,;.94,-8.75,;.94,-10.29,;2.27,-11.05,;1.49,-9.72,;2.86,-9.22,;3.6,-10.29,;4.93,-11.06,;4.93,-12.6,;3.6,-13.37,;3.59,-14.91,;4.93,-15.68,;6.27,-14.9,;6.26,-13.37,;7.61,-7.99,;7.61,-6.46,;9.06,-5.99,;9.96,-7.23,;9.06,-8.47,;9.85,-4.67,;11.39,-4.69,;12.17,-3.37,;11.41,-2.03,;9.87,-2.01,;9.09,-3.34,)|
BDBM50399785 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccon1 |r,wU:3.2,wD:10.12,(38.08,-56.32,;38.08,-54.78,;36.75,-54.01,;35.41,-54.77,;34.08,-54,;32.76,-54.77,;32.76,-56.31,;34.08,-57.08,;33.3,-55.74,;34.68,-55.24,;35.41,-56.31,;36.75,-57.09,;36.74,-58.63,;35.41,-59.39,;35.4,-60.93,;36.74,-61.7,;38.08,-60.93,;38.07,-59.39,;39.42,-54.01,;39.42,-52.49,;40.87,-52.01,;41.77,-53.25,;40.87,-54.49,)|
BDBM50399786 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(o1)-c1ccccc1 |r,wU:3.2,wD:10.12,(22.82,-56.93,;22.83,-55.39,;21.5,-54.61,;20.16,-55.38,;18.83,-54.6,;17.5,-55.38,;17.5,-56.92,;18.83,-57.68,;18.05,-56.34,;19.42,-55.85,;20.16,-56.92,;21.49,-57.69,;21.49,-59.23,;20.15,-60,;20.15,-61.54,;21.49,-62.31,;22.82,-61.53,;22.82,-60,;24.16,-54.62,;24.17,-53.09,;25.62,-52.62,;26.52,-53.86,;25.62,-55.1,;28.05,-53.86,;28.82,-55.2,;30.36,-55.2,;31.13,-53.86,;30.35,-52.53,;28.82,-52.53,)|
BDBM50399787 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(o1)-c1ccccn1 |r,wU:3.2,wD:10.12,(6.75,-56.61,;6.76,-55.07,;5.43,-54.29,;4.09,-55.06,;2.76,-54.28,;1.43,-55.06,;1.43,-56.6,;2.76,-57.36,;1.98,-56.03,;3.35,-55.53,;4.09,-56.6,;5.42,-57.37,;5.42,-58.91,;4.09,-59.68,;4.08,-61.22,;5.42,-61.99,;6.76,-61.21,;6.75,-59.68,;8.1,-54.3,;8.1,-52.77,;9.55,-52.3,;10.45,-53.54,;9.55,-54.78,;11.98,-53.54,;12.75,-52.21,;14.29,-52.21,;15.06,-53.55,;14.29,-54.88,;12.75,-54.88,)|
BDBM50399788 Brc1ccc(o1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(45.59,-41.07,;44.05,-41.07,;43.15,-39.83,;41.69,-40.3,;41.69,-41.83,;43.15,-42.3,;40.36,-42.6,;40.35,-44.14,;39.02,-41.82,;37.69,-42.59,;36.36,-41.81,;35.03,-42.59,;35.03,-44.13,;36.36,-44.89,;35.57,-43.55,;36.95,-43.06,;37.69,-44.13,;39.02,-44.9,;39.02,-46.44,;37.68,-47.21,;37.68,-48.75,;39.01,-49.52,;40.35,-48.74,;40.35,-47.21,)|
BDBM50399789 Brc1ccoc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(30.28,-39.8,;31.52,-40.71,;32.98,-40.24,;33.88,-41.48,;32.98,-42.71,;31.52,-42.24,;30.19,-43.01,;30.18,-44.55,;28.86,-42.23,;27.52,-43,;26.19,-42.22,;24.86,-43,;24.86,-44.54,;26.19,-45.3,;25.41,-43.96,;26.78,-43.46,;27.52,-44.54,;28.85,-45.31,;28.85,-46.85,;27.51,-47.61,;27.51,-49.15,;28.84,-49.93,;30.18,-49.15,;30.18,-47.61,)|
BDBM50399790 Clc1coc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(22.68,-39.72,;22.21,-41.18,;23.1,-42.42,;22.2,-43.65,;20.75,-43.18,;20.75,-41.65,;19.41,-43.95,;19.41,-45.49,;18.08,-43.17,;16.75,-43.94,;15.42,-43.16,;14.09,-43.94,;14.09,-45.48,;15.42,-46.24,;14.63,-44.9,;16.01,-44.41,;16.75,-45.48,;18.08,-46.25,;18.08,-47.79,;16.74,-48.56,;16.74,-50.09,;18.07,-50.87,;19.41,-50.09,;19.41,-48.55,)|
BDBM50399791 Cc1ccc(o1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(11.8,-41.67,;10.26,-41.67,;9.36,-40.43,;7.9,-40.9,;7.9,-42.43,;9.35,-42.91,;6.56,-43.2,;6.56,-44.74,;5.23,-42.43,;3.9,-43.19,;2.57,-42.41,;1.24,-43.19,;1.24,-44.73,;2.57,-45.49,;1.78,-44.16,;3.16,-43.66,;3.9,-44.73,;5.23,-45.5,;5.23,-47.04,;3.89,-47.81,;3.89,-49.35,;5.22,-50.12,;6.56,-49.34,;6.56,-47.81,)|
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,)|
BDBM50399793 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1nccc2ccccc12 |r,wU:3.2,wD:10.12,(29.6,-31.39,;29.6,-29.85,;28.27,-29.08,;26.94,-29.84,;25.61,-29.07,;24.28,-29.84,;24.28,-31.38,;25.61,-32.15,;24.82,-30.81,;26.2,-30.31,;26.94,-31.38,;28.27,-32.16,;28.27,-33.7,;26.93,-34.46,;26.93,-36,;28.26,-36.77,;29.6,-36,;29.6,-34.46,;30.94,-29.09,;30.93,-27.56,;32.26,-26.79,;33.61,-27.56,;33.6,-29.1,;34.92,-29.87,;34.92,-31.4,;33.58,-32.17,;32.26,-31.4,;32.26,-29.86,)|
BDBM50399795 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2ccccc2n1 |r,wU:3.2,wD:10.12,(7.54,-32.22,;7.54,-30.68,;6.21,-29.91,;4.88,-30.68,;3.55,-29.9,;2.22,-30.68,;2.22,-32.22,;3.55,-32.98,;2.76,-31.64,;4.14,-31.14,;4.88,-32.22,;6.21,-32.99,;6.21,-34.53,;4.87,-35.29,;4.87,-36.83,;6.2,-37.61,;7.54,-36.83,;7.54,-35.29,;8.88,-29.92,;8.88,-28.39,;10.21,-27.62,;11.55,-28.39,;12.87,-27.63,;14.19,-28.39,;14.19,-29.93,;12.86,-30.7,;11.54,-29.93,;10.21,-30.7,)|
BDBM50399796 Clc1cccc(n1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(44.25,-18.33,;42.92,-17.56,;42.92,-16.02,;41.58,-15.24,;40.25,-16.01,;40.26,-17.54,;41.58,-18.32,;38.92,-18.31,;38.92,-19.85,;37.59,-17.54,;36.25,-18.3,;34.92,-17.52,;33.6,-18.3,;33.6,-19.84,;34.92,-20.6,;34.14,-19.27,;35.52,-18.77,;36.25,-19.84,;37.59,-20.61,;37.58,-22.15,;36.25,-22.92,;36.24,-24.46,;37.58,-25.23,;38.92,-24.45,;38.91,-22.92,)|
BDBM50399797 Clc1ccc(nc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(33.71,-15.48,;32.38,-16.24,;31.04,-15.47,;29.71,-16.24,;29.71,-17.77,;31.04,-18.55,;32.37,-17.79,;28.37,-18.54,;28.37,-20.08,;27.04,-17.76,;25.71,-18.53,;24.38,-17.75,;23.05,-18.53,;23.05,-20.07,;24.38,-20.83,;23.59,-19.49,;24.97,-18.99,;25.71,-20.07,;27.04,-20.84,;27.04,-22.38,;25.7,-23.14,;25.7,-24.68,;27.03,-25.46,;28.37,-24.68,;28.37,-23.14,)|
BDBM50399798 Clc1ccnc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(19.65,-12.2,;19.65,-13.74,;20.99,-14.52,;20.98,-16.06,;19.65,-16.82,;18.32,-16.04,;18.32,-14.51,;16.99,-16.81,;16.98,-18.35,;15.66,-16.03,;14.32,-16.8,;12.99,-16.02,;11.66,-16.8,;11.66,-18.34,;12.99,-19.1,;12.21,-17.77,;13.58,-17.27,;14.32,-18.34,;15.65,-19.11,;15.65,-20.65,;14.31,-21.42,;14.31,-22.96,;15.64,-23.73,;16.98,-22.95,;16.98,-21.42,)|
BDBM50399800 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccncc1 |r,wU:3.2,wD:10.12,(39.85,-7.06,;39.85,-5.52,;38.52,-4.75,;37.19,-5.51,;35.86,-4.74,;34.53,-5.51,;34.53,-7.05,;35.86,-7.82,;35.07,-6.48,;36.45,-5.98,;37.19,-7.05,;38.52,-7.83,;38.52,-9.37,;37.18,-10.13,;37.18,-11.67,;38.51,-12.44,;39.85,-11.67,;39.85,-10.13,;41.19,-4.76,;42.52,-5.54,;43.85,-4.77,;43.86,-3.23,;42.52,-2.46,;41.19,-3.23,)|
BDBM50399801 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccn1 |r,wU:3.2,wD:10.12,(30.17,-7.48,;30.18,-5.93,;28.85,-5.16,;27.51,-5.93,;26.18,-5.15,;24.85,-5.93,;24.85,-7.47,;26.18,-8.23,;25.4,-6.89,;26.77,-6.39,;27.51,-7.47,;28.84,-8.24,;28.84,-9.78,;27.5,-10.54,;27.5,-12.08,;28.84,-12.86,;30.18,-12.08,;30.17,-10.54,;31.51,-5.17,;31.51,-3.64,;32.84,-2.87,;34.18,-3.64,;34.18,-5.18,;32.84,-5.95,)|
BDBM50399802 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccnc1 |r,wU:3.2,wD:10.12,(18.75,-6.94,;18.75,-5.4,;17.42,-4.62,;16.09,-5.39,;14.76,-4.61,;13.43,-5.39,;13.43,-6.93,;14.76,-7.69,;13.97,-6.35,;15.35,-5.86,;16.09,-6.93,;17.42,-7.7,;17.42,-9.24,;16.08,-10.01,;16.08,-11.55,;17.41,-12.32,;18.75,-11.54,;18.75,-10.01,;20.09,-4.63,;20.08,-3.1,;21.41,-2.33,;22.76,-3.11,;22.75,-4.65,;21.41,-5.41,)|
BDBM50399803 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2OCCOc2c1 |r,wU:3.2,wD:10.12,(6.11,-6.8,;6.11,-5.26,;4.78,-4.48,;3.45,-5.25,;2.12,-4.47,;.79,-5.25,;.79,-6.79,;2.12,-7.55,;1.33,-6.21,;2.71,-5.72,;3.45,-6.79,;4.78,-7.56,;4.78,-9.1,;3.44,-9.87,;3.44,-11.41,;4.77,-12.18,;6.11,-11.4,;6.11,-9.87,;7.45,-4.49,;7.45,-2.96,;8.77,-2.19,;10.12,-2.97,;11.45,-2.19,;12.79,-2.97,;12.78,-4.51,;11.44,-5.28,;10.11,-4.51,;8.78,-5.27,)|
BDBM50399804 COc1cc(F)c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(F)c1 |r,wU:10.9,wD:17.19,(46.25,-53.28,;44.92,-52.51,;43.58,-53.28,;43.58,-54.82,;42.24,-55.58,;42.23,-57.12,;40.92,-54.8,;39.58,-55.57,;39.58,-57.11,;38.25,-54.8,;36.91,-55.56,;35.58,-54.78,;34.26,-55.56,;34.26,-57.1,;35.58,-57.86,;34.8,-56.53,;36.18,-56.03,;36.91,-57.1,;38.25,-57.87,;38.24,-59.41,;36.91,-60.18,;36.9,-61.72,;38.24,-62.49,;39.58,-61.71,;39.57,-60.18,;40.91,-53.27,;39.58,-52.51,;42.24,-52.5,)|
BDBM50399805 Clc1ccc(cc1Cl)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(33.59,-52.81,;32.26,-53.57,;30.92,-52.8,;29.59,-53.57,;29.59,-55.1,;30.92,-55.88,;32.25,-55.12,;33.58,-55.89,;28.26,-55.87,;28.25,-57.41,;26.93,-55.09,;25.59,-55.86,;24.26,-55.08,;22.93,-55.86,;22.93,-57.4,;24.26,-58.16,;23.48,-56.82,;24.85,-56.32,;25.59,-57.4,;26.92,-58.17,;26.92,-59.71,;25.58,-60.47,;25.58,-62.01,;26.91,-62.79,;28.25,-62.01,;28.25,-60.47,)|
BDBM50399806 Clc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(Cl)c1 |r,wU:8.7,wD:15.17,(22.87,-52.69,;21.53,-53.46,;20.19,-52.69,;18.86,-53.46,;18.87,-54.99,;17.53,-55.75,;17.53,-57.29,;16.2,-54.98,;14.87,-55.75,;13.54,-54.97,;12.21,-55.75,;12.21,-57.29,;13.54,-58.05,;12.75,-56.71,;14.13,-56.21,;14.87,-57.29,;16.2,-58.06,;16.2,-59.6,;14.86,-60.36,;14.86,-61.9,;16.19,-62.68,;17.53,-61.9,;17.53,-60.36,;20.19,-55.77,;20.18,-57.31,;21.53,-55,)|
BDBM50399807 Oc1ccc(cc1F)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(12.1,-51.99,;10.76,-52.76,;9.42,-51.99,;8.09,-52.76,;8.1,-54.29,;9.42,-55.07,;10.76,-54.3,;12.09,-55.08,;6.76,-55.05,;6.76,-56.59,;5.43,-54.28,;4.09,-55.05,;2.76,-54.27,;1.43,-55.05,;1.43,-56.59,;2.76,-57.35,;1.98,-56.01,;3.35,-55.51,;4.09,-56.59,;5.42,-57.36,;5.42,-58.9,;4.09,-59.66,;4.08,-61.2,;5.42,-61.98,;6.76,-61.2,;6.75,-59.66,)|
BDBM50399808 OCc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(45.96,-39.75,;44.63,-38.98,;43.3,-39.74,;43.29,-41.29,;41.95,-42.05,;40.63,-41.27,;40.62,-39.74,;41.95,-38.97,;39.29,-42.04,;39.29,-43.58,;37.96,-41.26,;36.63,-42.03,;35.3,-41.25,;33.97,-42.03,;33.97,-43.57,;35.3,-44.33,;34.51,-42.99,;35.89,-42.5,;36.63,-43.57,;37.96,-44.34,;37.96,-45.88,;36.62,-46.65,;36.62,-48.18,;37.95,-48.96,;39.29,-48.18,;39.29,-46.65,)|
BDBM50399810 COc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(23.91,-38.77,;22.58,-38,;21.25,-38.76,;21.24,-40.31,;19.9,-41.07,;18.58,-40.29,;18.57,-38.76,;19.9,-37.99,;17.24,-41.06,;17.24,-42.6,;15.91,-40.28,;14.58,-41.05,;13.25,-40.27,;11.92,-41.05,;11.92,-42.59,;13.25,-43.35,;12.46,-42.01,;13.84,-41.52,;14.58,-42.59,;15.91,-43.36,;15.91,-44.9,;14.57,-45.67,;14.57,-47.2,;15.9,-47.98,;17.24,-47.2,;17.24,-45.67,)|
BDBM50399811 CN(C)c1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:12.12,wD:19.22,(13.07,-39.29,;11.74,-38.52,;11.74,-36.98,;10.4,-39.29,;10.4,-40.83,;9.06,-41.59,;7.74,-40.81,;7.73,-39.28,;9.06,-38.51,;6.4,-41.58,;6.4,-43.12,;5.07,-40.8,;3.73,-41.57,;2.4,-40.79,;1.08,-41.57,;1.08,-43.11,;2.4,-43.87,;1.62,-42.53,;3,-42.04,;3.73,-43.11,;5.07,-43.88,;5.06,-45.42,;3.73,-46.19,;3.72,-47.73,;5.06,-48.5,;6.4,-47.72,;6.39,-46.19,)|
BDBM50399812 Clc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(34.48,-26.27,;33.14,-27.04,;33.14,-28.58,;31.8,-29.34,;30.47,-28.56,;30.47,-27.03,;31.8,-26.26,;29.14,-29.33,;29.13,-30.87,;27.81,-28.56,;26.47,-29.32,;25.14,-28.54,;23.81,-29.32,;23.81,-30.86,;25.14,-31.62,;24.36,-30.29,;25.73,-29.79,;26.47,-30.86,;27.8,-31.63,;27.8,-33.17,;26.46,-33.94,;26.46,-35.48,;27.8,-36.25,;29.13,-35.48,;29.13,-33.94,)|
BDBM50399813 Clc1cccc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(22.35,-28.33,;21.02,-27.56,;21.03,-26.02,;19.69,-25.24,;18.36,-26.01,;18.36,-27.54,;19.69,-28.32,;17.03,-28.31,;17.02,-29.85,;15.69,-27.53,;14.36,-28.3,;13.03,-27.52,;11.7,-28.3,;11.7,-29.84,;13.03,-30.6,;12.24,-29.27,;13.62,-28.77,;14.36,-29.84,;15.69,-30.61,;15.69,-32.15,;14.35,-32.92,;14.35,-34.46,;15.68,-35.23,;17.02,-34.45,;17.02,-32.92,)|
BDBM50399814 Clc1ccccc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(9.12,-29.19,;9.13,-27.65,;10.47,-26.88,;10.47,-25.34,;9.13,-24.57,;7.8,-25.34,;7.81,-26.87,;6.47,-27.63,;6.47,-29.17,;5.14,-26.86,;3.8,-27.62,;2.47,-26.85,;1.15,-27.62,;1.15,-29.16,;2.47,-29.93,;1.69,-28.59,;3.07,-28.09,;3.8,-29.16,;5.14,-29.94,;5.13,-31.48,;3.8,-32.24,;3.79,-33.78,;5.13,-34.55,;6.47,-33.78,;6.46,-32.24,)|
BDBM50399815 Fc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(44.26,-11.46,;42.92,-12.23,;42.92,-13.77,;41.58,-14.53,;40.26,-13.75,;40.25,-12.22,;41.58,-11.45,;38.92,-14.52,;38.92,-16.06,;37.59,-13.74,;36.25,-14.51,;34.92,-13.73,;33.59,-14.51,;33.59,-16.05,;34.92,-16.81,;34.14,-15.48,;35.52,-14.98,;36.25,-16.05,;37.59,-16.82,;37.58,-18.36,;36.25,-19.13,;36.24,-20.67,;37.58,-21.44,;38.92,-20.66,;38.91,-19.13,)|
BDBM50399817 Fc1ccccc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(19.05,-15.15,;19.06,-13.61,;20.39,-12.84,;20.4,-11.3,;19.06,-10.53,;17.73,-11.3,;17.73,-12.83,;16.4,-13.59,;16.39,-15.13,;15.06,-12.82,;13.73,-13.59,;12.4,-12.81,;11.07,-13.59,;11.07,-15.13,;12.4,-15.89,;11.61,-14.55,;12.99,-14.05,;13.73,-15.13,;15.06,-15.9,;15.06,-17.44,;13.72,-18.2,;13.72,-19.74,;15.05,-20.51,;16.39,-19.74,;16.39,-18.2,)|
BDBM50399818 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(23.13,-6.85,;23.15,-5.31,;21.83,-4.52,;20.48,-5.27,;19.01,-4.63,;17.66,-5.24,;17.38,-6.63,;18.75,-6,;18.5,-4.09,;18.94,-2.99,;20.29,-6.65,;21.05,-7.99,;20.26,-9.32,;18.72,-9.3,;17.94,-10.63,;18.7,-11.97,;20.25,-11.98,;21.03,-10.65,;24.49,-4.55,;25.81,-5.34,;27.16,-4.59,;27.18,-3.05,;25.84,-2.26,;24.51,-3.02,)|
BDBM50399819 O=C(N[C@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:10.12,wD:3.2,(6.45,-21.04,;6.45,-19.5,;5.12,-18.72,;3.78,-19.49,;2.44,-18.71,;1.11,-19.49,;1.11,-21.04,;2.44,-21.8,;1.65,-20.45,;3.03,-19.96,;3.78,-21.04,;5.11,-21.81,;5.11,-23.35,;3.77,-24.12,;3.77,-25.66,;5.1,-26.43,;6.44,-25.65,;6.44,-24.12,;7.61,-18.46,;7.61,-16.92,;9.08,-16.46,;9.71,-15.06,;11.23,-14.91,;12.13,-16.16,;11.5,-17.56,;9.97,-17.7,;9.06,-18.94,)|
BDBM50399820 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1 |r,wU:3.2,wD:10.12,(6.12,-6.92,;6.12,-5.37,;4.79,-4.6,;3.45,-5.37,;2.12,-4.59,;.79,-5.37,;.79,-6.91,;2.12,-7.67,;1.33,-6.34,;2.71,-5.84,;3.45,-6.91,;4.78,-7.68,;4.78,-9.23,;3.45,-10,;3.44,-11.54,;4.77,-12.31,;6.12,-11.54,;6.11,-10,;7.28,-4.34,;7.29,-2.8,;8.75,-2.33,;9.38,-.95,;10.9,-.79,;11.8,-2.04,;11.17,-3.44,;11.88,-4.81,;13.42,-4.87,;14.13,-6.23,;13.31,-7.54,;11.76,-7.47,;11.05,-6.1,;9.64,-3.58,;8.74,-4.83,)|
BDBM50399821 COc1ccccc1-c1cccc2cc(oc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:20.22,wD:27.32,(44.13,-52.77,;42.59,-52.71,;41.77,-54.02,;42.49,-55.38,;41.66,-56.69,;40.12,-56.62,;39.41,-55.25,;40.24,-53.95,;39.52,-52.59,;40.16,-51.19,;39.26,-49.94,;37.74,-50.1,;37.11,-51.49,;35.65,-51.96,;35.64,-53.49,;37.1,-53.97,;38,-52.74,;34.49,-54.53,;34.48,-56.07,;33.15,-53.75,;31.82,-54.52,;30.49,-53.74,;29.16,-54.52,;29.16,-56.06,;30.49,-56.82,;29.7,-55.48,;31.08,-54.98,;31.82,-56.06,;33.15,-56.83,;33.15,-58.37,;31.81,-59.14,;31.81,-60.68,;33.14,-61.45,;34.48,-60.68,;34.48,-59.14,)|
BDBM50399822 Clc1cc(Br)c2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(25.84,-48.8,;25.2,-50.21,;26.1,-51.46,;25.47,-52.86,;26.37,-54.11,;23.95,-53,;23.04,-54.24,;21.58,-53.76,;21.59,-52.22,;23.06,-51.76,;23.68,-50.36,;20.43,-54.8,;20.42,-56.34,;19.09,-54.02,;17.76,-54.79,;16.42,-54.01,;15.09,-54.79,;15.09,-56.33,;16.42,-57.09,;15.64,-55.75,;17.02,-55.26,;17.76,-56.33,;19.09,-57.1,;19.09,-58.65,;17.75,-59.41,;17.75,-60.95,;19.08,-61.73,;20.42,-60.95,;20.42,-59.41,)|
BDBM50399823 COc1c(oc2ccc(Cl)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:15.16,wD:22.26,(8.1,-50.6,;7.93,-52.13,;9.17,-53.04,;9.16,-54.58,;10.62,-55.06,;11.53,-53.82,;13.05,-53.68,;13.69,-52.28,;12.78,-51.03,;13.42,-49.62,;11.26,-51.19,;10.64,-52.58,;8.01,-55.62,;8,-57.16,;6.68,-54.84,;5.34,-55.61,;4.01,-54.83,;2.67,-55.61,;2.67,-57.15,;4.01,-57.91,;3.22,-56.57,;4.6,-56.08,;5.34,-57.15,;6.67,-57.92,;6.67,-59.47,;5.33,-60.23,;5.33,-61.77,;6.66,-62.55,;8.01,-61.77,;8,-60.23,)|
BDBM50399824 Cc1c(oc2c(Cl)cccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(34.4,-38.71,;35.64,-39.62,;35.63,-41.16,;37.09,-41.64,;37.99,-40.4,;39.52,-40.26,;40.41,-41.51,;40.15,-38.86,;39.25,-37.61,;37.73,-37.77,;37.1,-39.16,;34.48,-42.19,;34.47,-43.74,;33.15,-41.42,;31.81,-42.19,;30.48,-41.41,;29.15,-42.19,;29.15,-43.73,;30.48,-44.49,;29.69,-43.15,;31.07,-42.65,;31.81,-43.73,;33.14,-44.5,;33.14,-46.04,;31.8,-46.81,;31.8,-48.35,;33.14,-49.12,;34.48,-48.34,;34.47,-46.81,)|
BDBM50399826 O=C(N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wD:10.12,3.2,(32.14,-19.73,;32.15,-18.19,;30.82,-17.42,;29.48,-18.19,;28.15,-17.4,;26.82,-18.19,;26.82,-19.73,;28.15,-20.49,;27.36,-19.15,;28.74,-18.65,;29.48,-19.73,;30.82,-20.5,;30.81,-22.04,;29.47,-22.81,;29.47,-24.35,;30.81,-25.13,;32.15,-24.34,;32.15,-22.81,;33.31,-17.16,;33.31,-15.62,;34.78,-15.15,;35.41,-13.75,;36.93,-13.61,;37.83,-14.85,;37.2,-16.25,;35.67,-16.4,;34.77,-17.64,)|
BDBM50416396 Cc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)c(C)c1
BDBM50416397 O=C(Cn1nc(cc(Cc2ccco2)c1=O)C1CCCCC1)NC1Cc2ccccc2C1
BDBM50416398 O=C(Cc1nc(-c2ccc3OCOc3c2)c2ccccc2n1)NC1Cc2ccccc2C1
BDBM50416399 O=C(Cc1nc(C2CCCCC2)c2ccsc2n1)NC1Cc2ccccc2C1
BDBM50416400 Fc1ccc2c(c1)c(nn(CC(=O)NC1Cc3ccccc3C1)c2=O)-c1ccc(Cl)cc1
BDBM50416401 FC1(F)CCC(CC1)c1nn(CC(=O)NCCOc2ccccc2)c(=O)c2ccccc12
BDBM50416402 O=C(Cn1nc(C2CCCCC2)c2ccccc2c1=O)NCCc1ccccc1
BDBM50416403 FC1(F)CCC(CC1)c1nn(CC(=O)NC2Cc3ccccc3C2)c(=O)c2ccncc12
BDBM50416404 O=C(Cn1nc(C2CCCCC2)c2ccccc2c1=O)NC1Cc2ccccc2C1
BDBM50416405 O=C(Cc1nc(C2CCCCC2)c2ccccc2n1)NC1Cc2ccccc2C1
BDBM50416406 COc1ccc(Cc2cc(nn(CC(=O)NC3Cc4ccccc4C3)c2=O)C2CCCCC2)cn1
BDBM50416407 O=C(Cn1nc(cc(Cc2ccoc2)c1=O)C1CCCCC1)NC1Cc2ccccc2C1
BDBM50416408 Fc1cccc(CCNC(=O)Cn2nc(cc(Cc3ccco3)c2=O)C2CCCCC2)c1
BDBM50416409 Fc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)cc1
BDBM50416410 Cc1ccc(NC(=O)c2cc(c(s2)N2CCOCC2)-c2ccccc2)cc1
BDBM50417094 O=C(Nc1ccccc1)O[C@H]1CN2CCC1CC2 |r,wU:10.10,THB:9:10:13.14:17.16,(28.34,-18.07,;28.36,-16.53,;29.7,-15.78,;31.03,-16.57,;31,-18.11,;32.33,-18.9,;33.67,-18.14,;33.69,-16.6,;32.37,-15.81,;27.03,-15.74,;25.69,-16.5,;25.5,-17.88,;23.96,-17.23,;22.59,-17.86,;22.87,-16.46,;24.22,-15.86,;24.15,-14.21,;23.7,-15.32,)|
BDBM50417095 O=C(N[C@H]1CN2CCC1CC2)Nc1ccccc1 |r,wU:3.2,THB:2:3:6.7:10.9,(7.58,-28.23,;7.6,-26.69,;6.27,-25.9,;4.93,-26.65,;4.74,-28.04,;3.2,-27.38,;1.83,-28.02,;2.11,-26.62,;3.46,-26.01,;3.39,-24.37,;2.94,-25.48,;8.94,-25.94,;10.27,-26.73,;10.24,-28.27,;11.57,-29.06,;12.92,-28.3,;12.93,-26.75,;11.61,-25.97,)|
BDBM50417096 Brc1ccc(NC(=O)N[C@H]2CN3CCC2CC3)cc1 |r,wU:9.8,THB:8:9:12.13:16.15,(27.89,-28.62,;26.56,-27.83,;25.22,-28.59,;23.89,-27.8,;23.92,-26.26,;22.59,-25.47,;21.25,-26.22,;21.23,-27.76,;19.92,-25.43,;18.58,-26.19,;18.38,-27.57,;16.85,-26.91,;15.48,-27.55,;15.76,-26.15,;17.11,-25.55,;17.04,-23.9,;16.59,-25.01,;25.25,-25.5,;26.58,-26.28,)|
BDBM50417097 N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:1.0,wD:8.10,TLB:9:8:4.3:6.7,THB:0:1:4.3:6.7,(-1.74,-33.45,;-3.08,-34.2,;-4.55,-33.56,;-5.9,-34.17,;-6.18,-35.56,;-4.81,-34.93,;-5.07,-33.03,;-4.62,-31.92,;-3.28,-35.58,;-2.52,-36.92,;-3.3,-38.25,;-4.84,-38.23,;-5.62,-39.56,;-4.86,-40.9,;-3.31,-40.91,;-2.54,-39.58,)|
BDBM50417098 N[C@H]1CN2CCC1CC2 |r,wU:1.0,THB:0:1:4.5:8.7,(6.18,-36.2,;4.79,-36.98,;4.59,-38.42,;2.99,-37.74,;1.57,-38.4,;1.86,-36.95,;3.26,-36.32,;3.19,-34.61,;2.73,-35.76,)|
BDBM50417099 Brc1ccc(NC(=O)OCCCc2cccnc2)cc1
BDBM50417100 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccs1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(18.11,-17.12,;18.13,-15.58,;16.81,-14.79,;15.46,-15.54,;14,-14.9,;12.64,-15.51,;12.37,-16.9,;13.74,-16.27,;13.48,-14.37,;13.93,-13.26,;15.27,-16.92,;16.03,-18.27,;15.25,-19.59,;13.71,-19.57,;12.93,-20.9,;13.69,-22.24,;15.24,-22.25,;16.01,-20.92,;19.48,-14.83,;19.65,-13.3,;21.16,-13,;21.91,-14.34,;20.87,-15.48,)|
BDBM50417101 O=C(Nc1ccccc1)OCCCc1cccnc1
BDBM50417102 Brc1ccc(NC(=O)O[C@H]2CN3CCC2CC3)cc1 |r,wU:9.8,THB:8:9:12.13:16.15,(-.86,-29.32,;-2.18,-28.53,;-3.53,-29.28,;-4.85,-28.5,;-4.83,-26.95,;-6.15,-26.17,;-7.5,-26.92,;-7.52,-28.46,;-8.82,-26.13,;-10.17,-26.88,;-10.36,-28.26,;-11.91,-27.61,;-13.28,-28.24,;-13,-26.85,;-11.64,-26.24,;-11.71,-24.6,;-12.15,-25.71,;-3.49,-26.2,;-2.17,-26.98,)|
BDBM50417103 O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:1.0,wD:8.10,TLB:9:8:4.3:6.7,THB:0:1:4.3:6.7,(-8.12,-33.73,;-9.46,-34.48,;-10.93,-33.84,;-12.29,-34.45,;-12.57,-35.84,;-11.19,-35.21,;-11.45,-33.31,;-11,-32.2,;-9.66,-35.86,;-8.9,-37.2,;-9.68,-38.53,;-11.22,-38.51,;-12.01,-39.83,;-11.25,-41.17,;-9.69,-41.18,;-8.92,-39.86,)|
BDBM50417104 NCCc1cccnc1
BDBM50417105 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1 |r,wU:9.8,wD:16.18,TLB:17:16:12.11:14.15,THB:8:9:12.11:14.15,(27.75,3.41,;26.42,4.2,;25.08,3.44,;23.76,4.23,;23.78,5.77,;22.46,6.56,;21.11,5.81,;21.09,4.27,;19.79,6.6,;18.44,5.84,;16.97,6.48,;15.62,5.88,;15.35,4.48,;16.71,5.11,;16.46,7.02,;16.9,8.14,;18.25,4.46,;19.01,3.12,;18.23,1.79,;16.69,1.81,;15.91,.49,;16.66,-.85,;18.21,-.86,;18.99,.46,;25.12,6.53,;26.44,5.74,)|
BDBM50417090 O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,TLB:18:17:13.12:15.16,THB:9:10:13.12:15.16,(-6.3,4.21,;-6.28,5.75,;-4.93,6.5,;-3.61,5.71,;-3.63,4.18,;-2.31,3.39,;-.97,4.14,;-.95,5.69,;-2.27,6.47,;-7.6,6.54,;-8.95,5.79,;-10.41,6.43,;-11.77,5.82,;-12.06,4.43,;-10.67,5.06,;-10.93,6.96,;-10.48,8.08,;-9.14,4.41,;-8.38,3.07,;-9.16,1.74,;-10.7,1.76,;-11.5,.43,;-10.72,-.91,;-9.17,-.92,;-8.4,.41,)|
BDBM50417091 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Nc1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(6.76,4.22,;6.78,5.76,;5.45,6.55,;4.11,5.8,;2.64,6.44,;1.29,5.83,;1.01,4.44,;2.38,5.07,;2.13,6.97,;2.57,8.09,;3.92,4.42,;4.68,3.08,;3.89,1.75,;2.35,1.77,;1.57,.44,;2.33,-.9,;3.88,-.91,;4.66,.42,;8.12,6.52,;9.45,5.73,;9.42,4.19,;10.75,3.4,;12.09,4.15,;12.11,5.7,;10.78,6.48,)|
BDBM50417092 Brc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1 |r,wU:9.8,wD:16.18,TLB:17:16:12.11:14.15,THB:8:9:12.11:14.15,(.24,-7.48,;-1.08,-6.7,;-2.43,-7.45,;-3.75,-6.66,;-3.73,-5.12,;-5.05,-4.33,;-6.39,-5.08,;-6.41,-6.62,;-7.72,-4.3,;-9.06,-5.05,;-10.53,-4.41,;-11.89,-5.02,;-12.17,-6.41,;-10.79,-5.78,;-11.05,-3.87,;-10.6,-2.77,;-9.26,-6.43,;-8.5,-7.77,;-9.28,-9.1,;-10.82,-9.08,;-11.61,-10.4,;-10.84,-11.74,;-9.29,-11.75,;-8.52,-10.43,;-2.39,-4.37,;-1.07,-5.15,)|
BDBM50417093 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Oc1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(9.02,-7.03,;9.04,-5.49,;7.71,-4.7,;6.37,-5.45,;4.9,-4.81,;3.55,-5.42,;3.27,-6.81,;4.64,-6.18,;4.38,-4.27,;4.83,-3.16,;6.17,-6.83,;6.93,-8.17,;6.15,-9.5,;4.61,-9.48,;3.83,-10.81,;4.59,-12.15,;6.14,-12.16,;6.91,-10.83,;10.38,-4.73,;11.71,-5.52,;11.68,-7.06,;13,-7.85,;14.35,-7.1,;14.37,-5.55,;13.04,-4.77,)|
BDBM50413308 COc1cccc(c1)C1CC(CN2CCCCC2)C(=O)N1C
BDBM50413309 COc1cccc(c1)C1CC(CN2CCCC2)C(=O)N1C
BDBM50413310 CN1C(CC(CN2CCCCC2)C1=O)c1ccccc1Cl
BDBM50413311 CN1C(CC(CN2CCCCCC2)C1=O)c1ccccc1Cl
BDBM50413312 COc1ccccc1C1CC(CN2CCCCC2)C(=O)N1C
BDBM50413313 COc1ccc(cc1)C1CC(CN2CCCCC2)C(=O)N1C
BDBM50413314 CN1C(CC(CN2CCCCC2)C1=O)c1cccc(Cl)c1
BDBM50413315 CN1C(CC(CN2CCCCC2)C1=O)c1ccc(Cl)cc1
BDBM50413316 CN1C(CC(CN2CCCCC2)C1=O)c1ccc(Br)cc1
BDBM50413317 CN1C(CC(CN2CCCCC2)C1=O)c1ccc(C)cc1
BDBM50413318 CN1C(CC(CN2CCCCC2)C1=O)c1ccc(cc1)C1CCCCC1
BDBM50413319 CN1C(CC(CN2CCCCC2)C1=O)c1ccc(cc1)C1CCCC1
BDBM50413320 CN1C(CC(CN2CCCCC2)C1=O)c1ccc(cc1)-c1ccccc1
BDBM50413321 CN1C(CC(CN2CCCCC2)C1=O)c1ccc(cc1)-c1ccccc1F
BDBM50413322 CN1C(CC(CN2CCCCC2)C1=O)c1ccc(cc1)-c1ccccc1Cl
BDBM50413323 CN1C(CC(CN2CCCCC2)C1=O)c1cnc(s1)-c1ccccc1Cl
BDBM50413324 CN1C(CC(CN2CCCCC2)C1=O)c1ccc(s1)-c1ccccc1Cl
BDBM50413325 CN1C(CC(CN2CCCCC2)C1=O)c1cc(C)c(s1)-c1ccccc1Cl
BDBM50413326 CN1C(CC(CN2CCCCC2)C1=O)c1nc(c[nH]1)-c1ccccc1Cl
BDBM50413327 CN1C(CC(CN2CCCCC2)C1=O)c1nc(cn1C)-c1ccccc1Cl
BDBM50413328 CN1C(CC(CN2CCCCC2)C1=O)C#Cc1ccccc1Cl
BDBM50413329 CN1C(CC(CN2CCCCC2)C1=O)C#Cc1ccccc1C
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
BDBM50419180 Cc1ccc(cc1)C(OCC1CCC[N+](C)(C)C1)c1ccccc1
BDBM50419185 C[N+]1(CCO)Cc2sc3ccc(Cl)cc3c2C1
BDBM50419187 CN1CCN(Cc2ccccc2Sc2ccccc2)CC1
BDBM50419176 Cc1ccccc1C(OCCN1CCCCC1)c1ccccc1
BDBM50419730 O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2)c1ccccc1 |r|
BDBM50419731 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1 |r,THB:0:1:8.7.6:4.3|
BDBM50419276 CCC(C)c1[nH]c2ccccc2c1CCNC
BDBM50419277 CCCc1[nH]c2ccccc2c1CCNC
BDBM50419278 CNCCc1c(CC=C)[nH]c2cc(Br)ccc12
BDBM50419732 O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)c1ccccc1 |r,THB:11:10:4.3.9:7.6|
BDBM50419733 O=C(O[C@H]1C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)c1ccccc1 |r,THB:11:10:4.3.9:7.6|
BDBM50419734 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1)c1ccccc1 |r,THB:2:3:10.9.8:6.5|
BDBM50419735 C[N+]1(CC(O)c2ccccc2)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1 |r|
BDBM50419736 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1)c1cccc(O)c1 |r,THB:2:3:10.9.8:6.5|
BDBM50419737 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1)c1cc(O)cc(O)c1 |r,THB:2:3:10.9.8:6.5|
BDBM50419738 Oc1cccc(CCN2[C@H]3CC[C@@H]2C[C@@H](C3)OC(=O)c2ccccc2)c1 |r,THB:7:8:15.14.13:11.10|
BDBM50419739 C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12 |r|
BDBM50419740 C[N+]1(CCc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12 |r|
BDBM50419741 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12)c1cccc(O)c1 |r,THB:2:3:10.9.8:6.5|
BDBM50419742 C[N+]1(CCc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1 |r|
BDBM50419743 OC(CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)c1ccccc1)c1cc(O)cc(O)c1 |r,THB:2:3:10.9.8:6.5|
BDBM50419746 C(Cc1ccccc1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12 |r,THB:0:8:15.14.13:11.10|
BDBM50420006 CN(C)CCCNc1nnc(o1)-c1ccc(NC(=O)c2ccccc2F)cc1
BDBM50420007 CC(C)NCCCNc1nnc(o1)-c1ccc(NC(=O)c2ccccc2F)cc1
BDBM50419188 C(N1CCCC1)c1ccccc1Sc1ccccc1
BDBM50419191 CSc1[nH]c2ccccc2c1CN1CCCCC1
BDBM50419269 CCC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
BDBM50419270 CNCCc1c([nH]c2ccccc12)C(C)(C)C=C
BDBM50419271 CCC(C)(C)c1[nH]c2ccccc2c1CCNC
BDBM50419272 CC(C)(C=C)c1[nH]c2cc(Br)ccc2c1CCN
BDBM50419273 CNCCc1c([nH]c2ccccc12)C(C)(C)C
BDBM50419274 CNCCc1c[nH]c2cc(Br)ccc12
BDBM50419275 CCCc1[nH]c2cc(Br)ccc2c1CCNC
BDBM50419753 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1 |r,THB:2:3:10.9.8:6.5|
BDBM50433470 FCCn1ccc2ccc(cc12)-c1nnc(o1)N1CCN2CCC1CC2 |(20.47,-8.19,;19.69,-9.52,;18.15,-9.5,;17.39,-8.17,;18.31,-6.92,;17.41,-5.67,;15.94,-6.14,;14.6,-5.37,;13.27,-6.14,;13.27,-7.67,;14.6,-8.44,;15.93,-7.68,;11.94,-8.44,;11.46,-9.91,;9.92,-9.91,;9.44,-8.44,;10.69,-7.53,;7.97,-7.96,;7.76,-6.43,;6.44,-5.64,;4.99,-6.19,;4.52,-7.65,;5.37,-8.93,;6.91,-9.07,;5.9,-8.06,;6.43,-7.06,)|
BDBM50433471 Fc1ccc(cc1)-c1nnc(o1)N1CCN2CCC1CC2 |(37.92,-5.9,;36.59,-6.67,;35.24,-5.9,;33.91,-6.67,;33.92,-8.2,;35.25,-8.98,;36.58,-8.22,;32.58,-8.97,;32.1,-10.44,;30.56,-10.44,;30.07,-8.97,;31.33,-8.06,;28.61,-8.49,;28.4,-6.96,;27.07,-6.17,;25.63,-6.72,;25.15,-8.19,;26.01,-9.47,;27.55,-9.6,;26.54,-8.59,;27.07,-7.59,)|
BDBM50433565 CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)nc1 |r|
BDBM50433566 CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1 |r|
BDBM50433567 CN1CCC[C@H]1COC(=O)c1cnc2ccccc2c1 |r|
BDBM50433568 CN1CCC[C@H]1COC(=O)c1ccc(Cl)nc1 |r|
BDBM50433569 CN1CCC[C@H]1COC(=O)c1ccc(Cl)cc1 |r|
BDBM50433570 CN1CCC[C@H]1COC(=O)c1ccc(Br)cc1 |r|
BDBM50433571 CN1CCC[C@H]1COC(=O)c1cccc(c1)[N+]([O-])=O |r|
BDBM50433572 CN1CCC[C@H]1COC(=O)c1ccccc1 |r|
BDBM50428368 CC(=O)C1=CC[C@@H]2CC[C@H]1N2 |r,t:3|
BDBM50428369 CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 |r,t:3|
BDBM50428320 C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(nc1)S(C)(=O)=O |r|
BDBM50428321 OC[C@H](NC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)c1ccc(OC2CCC2)nc1 |r|
BDBM50428322 CCOc1ccc(cn1)[C@H](CO)NC(=O)[C@H]1C[C@@H]1c1ccccc1 |r|
BDBM50428323 CC(C)Oc1ccc(cn1)[C@H](CO)NC(=O)[C@H]1C[C@@H]1c1ccccc1 |r|
BDBM50428324 COc1ccc(cn1)[C@H](C)NC(=O)[C@H]1C[C@@H]1c1ccccc1 |r|
BDBM50428325 CC(C)Oc1ccc(cn1)[C@H](C)NC(=O)[C@H]1C[C@@H]1c1ccccc1 |r|
BDBM50441939 CCNc1ncc(cc1C(=O)c1ccc(F)c(F)c1)-c1ccc(OCC)cc1
BDBM50441940 CCOc1ccc(cc1)-c1cnc(NC)c(c1)C(=O)c1ccc(F)c(F)c1
BDBM50441941 CCCNc1ncc(cc1C(=O)c1ccc(F)cc1)-c1ccc(F)cc1
BDBM50441942 CCCNc1ncc(cc1C(=O)c1ccc(F)cc1)-c1ccc(Oc2ccccc2)cc1
BDBM50441943 CCCNc1ncc(cc1C(=O)c1ccccc1)-c1ccc(OCC)cc1
BDBM50441944 CCCNc1ncc(cc1C(=O)c1cc(F)ccc1F)-c1ccc(OCC)cc1
BDBM50441945 CCCNc1ncc(cc1C(=O)c1ccc(F)c(F)c1)-c1ccc(OCC)cc1
BDBM50441946 CCCNc1ncc(cc1C(=O)c1cccc(F)c1)-c1ccc(OCC)cc1
BDBM50441947 CCCNc1ncc(cc1C(=O)c1ccc(F)cc1)-c1ccc(OCC)cc1
BDBM50441948 CCCNc1ncc(cc1C(=O)c1ccc(Cl)cc1)-c1ccc(OCC)cc1
BDBM50441949 CCNc1ncc(cc1C(=O)c1ccc(Cl)cc1)-c1ccc(OCC)cc1
BDBM50441950 CCOc1ccc(cc1)-c1cnc(NC)c(c1)C(=O)c1ccc(Cl)cc1
BDBM50441951 CCOc1ccc(cc1)-c1cnc(NC)c(c1)C(=O)c1ccc(F)cc1
BDBM50441952 CCOc1ccc(cc1)-c1cnc(N)c(c1)C(=O)c1ccc(Cl)cc1
BDBM50443768 CN1C[C@@H]2C[C@H](C1)C1CCCC(=O)N1C2 |r,TLB:8:7:4:2.6.1,THB:11:13:4:2.6.1,0:1:4:14.13.7|
BDBM50443769 O=C1CCCC2[C@H]3CNC[C@H](C3)CN12 |r,TLB:1:13:11:9.7.8,THB:4:5:11:9.7.8|
BDBM50443009 NS(=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c1ccc(Br)cc1 |r,c:12|
BDBM50437480 C[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437481 C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437482 F[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437483 F[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437484 CC(=O)N1CC2CNCC(C2)C1
BDBM50437485 O=C([C@@H]1C[C@@H]2CNC[C@@H]2C1)c1ccco1 |r|
BDBM50437486 CCCNC(=O)[C@@H]1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50437487 F[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437488 CCC(=O)N1CC2CNCC2C1
BDBM50437489 F[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437490 COC(=O)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50437491 F[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437492 CC(C)NC(=O)[C@@H]1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50437493 CCC(=O)N1CC2CNCC(C2)C1
BDBM50437494 F[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437495 F[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437496 O=C(C1CC1)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50437497 CNC(=O)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50437498 O=C([C@@H]1C[C@H]2CNC[C@H](C2)C1)c1ccco1 |r|
BDBM50437499 C[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437470 C[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437471 C[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437472 C[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437473 F[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437475 C[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437479 C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50445327 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
BDBM50445328 [#7]-[#6]-[#6](=O)-[#7]-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-3-[#6]-[#6]-[#6]-[#7]-3-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccc(-[#8])cc3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O)-[#7]-[#6]-1=O |r|
BDBM50445329 C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:65.68,80.84,1.0,39.39,28.28,wD:10.10,19.18,59.62,76.79,5.94,24.55,(35.13,-22.24,;33.59,-22.21,;32.85,-20.87,;33.65,-19.55,;35.17,-19.58,;32.9,-18.21,;31.36,-18.18,;30.57,-19.5,;15.44,-12.7,;16.79,-10.97,;16.78,-9.44,;15.44,-8.69,;14.12,-9.46,;14.14,-11,;12.78,-8.7,;11.45,-9.48,;18.11,-8.65,;18.1,-7.11,;19.45,-9.41,;19.5,-10.96,;18.18,-11.74,;18.2,-13.29,;23.43,-23.77,;24.75,-24.55,;24.72,-26.1,;26.05,-26.89,;27.39,-26.14,;27.41,-24.59,;28.72,-26.93,;28.7,-28.46,;27.35,-29.21,;27.33,-30.75,;25.99,-31.5,;25.97,-33.04,;27.29,-33.82,;24.63,-33.8,;30.06,-26.18,;31.38,-26.96,;31.36,-28.5,;32.74,-26.19,;33.8,-27.31,;35.29,-26.94,;35.88,-25.53,;37.41,-25.64,;37.78,-27.14,;39.13,-27.86,;39.17,-29.39,;37.86,-30.21,;36.52,-29.47,;36.48,-27.94,;33.54,-24.89,;32.8,-23.55,;31.25,-23.52,;23.39,-26.85,;22.06,-26.06,;23.36,-28.38,;20.95,-11.55,;21.14,-13.08,;22.18,-10.62,;23.6,-11.21,;23.79,-12.74,;25.21,-13.33,;24.82,-10.28,;24.63,-8.75,;26.24,-10.88,;27.46,-9.94,;27.27,-8.41,;28.48,-7.48,;28.29,-5.95,;29.91,-8.07,;28.89,-10.53,;30.11,-9.6,;29.08,-12.06,;27.95,-13.3,;28.78,-14.76,;30.42,-14.43,;30.34,-12.88,;31.67,-12.12,;31.67,-10.57,;32.99,-12.88,;33.75,-14.22,;35.28,-14.25,;36.03,-15.61,;37.56,-15.63,;38.31,-16.97,;39.85,-17,;40.63,-15.69,;40.6,-18.35,;32.95,-15.55,;31.41,-15.52,;33.69,-16.89,)|
BDBM50436919 C1CCC(=NC1)c1cncc(c1)-c1ccccc1 |c:3|
BDBM139022 Nc1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(5.71,-.87,;4.94,.47,;5.71,1.8,;4.94,3.13,;3.4,3.13,;2.63,1.8,;1.12,1.48,;.96,-.05,;2.37,-.68,;3.4,.47,;-.37,-.82,;-.37,-2.36,;-1.71,-.05,;-3.04,-.82,;-3.04,-2.36,;-4.37,-3.13,;-5.71,-2.36,;-5.71,-.82,;-4.37,-.05,;-3.63,-1.27,;-5.14,-1.8,)|
BDBM139023 Fc1ccc2oc(cc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(5.71,3.8,;4.94,2.47,;5.71,1.13,;4.94,-.2,;3.4,-.2,;2.37,-1.35,;.96,-.72,;1.12,.81,;2.63,1.13,;3.4,2.47,;-.37,-1.49,;-.37,-3.03,;-1.71,-.72,;-3.04,-1.49,;-3.04,-3.03,;-4.37,-3.8,;-5.71,-3.03,;-5.71,-1.49,;-4.37,-.72,;-3.6,-2.05,;-5.09,-2.45,)|
BDBM139029 Nc1ccc2sc(cc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(5.71,3.8,;4.94,2.47,;5.71,1.13,;4.94,-.2,;3.4,-.2,;2.37,-1.35,;.96,-.72,;1.12,.81,;2.63,1.13,;3.4,2.47,;-.37,-1.49,;-.37,-3.03,;-1.71,-.72,;-3.04,-1.49,;-3.04,-3.03,;-4.37,-3.8,;-5.71,-3.03,;-5.71,-1.49,;-4.37,-.72,;-3.6,-2.05,;-5.14,-2.47,)|
BDBM139030 FC(F)(F)c1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:16.17,(5.81,-2.2,;5.04,-.87,;3.71,-1.64,;6.37,-.1,;4.27,.47,;5.04,1.8,;4.27,3.13,;2.73,3.13,;1.96,1.8,;.45,1.48,;.29,-.05,;1.7,-.68,;2.73,.47,;-1.04,-.82,;-1.04,-2.36,;-2.37,-.05,;-3.71,-.82,;-3.71,-2.36,;-5.04,-3.13,;-6.37,-2.36,;-6.37,-.82,;-5.04,-.05,;-4.27,-1.39,;-5.81,-1.8,)|
BDBM139031 FC(F)(F)c1cccc2cc(sc12)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:16.17,(5.81,-2.2,;5.04,-.87,;3.71,-1.64,;6.37,-.1,;4.27,.47,;5.04,1.8,;4.27,3.13,;2.73,3.13,;1.96,1.8,;.45,1.48,;.29,-.05,;1.7,-.68,;2.73,.47,;-1.04,-.82,;-1.04,-2.36,;-2.37,-.05,;-3.71,-.82,;-3.71,-2.36,;-5.04,-3.13,;-6.37,-2.36,;-6.37,-.82,;-5.04,-.05,;-4.27,-1.39,;-5.81,-1.8,)|
BDBM139032 Nc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(5.71,-.87,;4.94,.47,;5.71,1.8,;4.94,3.13,;3.4,3.13,;2.63,1.8,;1.12,1.48,;.96,-.05,;2.37,-.68,;3.4,.47,;-.37,-.82,;-.37,-2.36,;-1.71,-.05,;-3.04,-.82,;-3.04,-2.36,;-4.37,-3.13,;-5.71,-2.36,;-5.71,-.82,;-4.37,-.05,;-3.6,-1.39,;-5.14,-1.8,)|
BDBM139033 Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(6.48,1.8,;4.94,1.8,;4.17,3.13,;2.63,3.13,;1.86,1.8,;.35,1.48,;.19,-.05,;1.6,-.68,;2.63,.47,;4.17,.47,;-1.14,-.82,;-1.14,-2.36,;-2.48,-.05,;-3.81,-.82,;-3.81,-2.36,;-5.14,-3.13,;-6.48,-2.36,;-6.48,-.82,;-5.14,-.05,;-4.37,-1.39,;-5.86,-1.78,)|
BDBM139034 Fc1ccc2sc(cc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(5.71,3.8,;4.94,2.47,;5.71,1.13,;4.94,-.2,;3.4,-.2,;2.37,-1.35,;.96,-.72,;1.12,.81,;2.63,1.13,;3.4,2.47,;-.37,-1.49,;-.37,-3.03,;-1.71,-.72,;-3.04,-1.49,;-3.04,-3.03,;-4.37,-3.8,;-5.71,-3.03,;-5.71,-1.49,;-4.37,-.72,;-3.6,-2.05,;-5.09,-2.45,)|
BDBM139035 COc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:14.15,(6.48,-.87,;4.94,-.87,;4.17,.47,;4.94,1.8,;4.17,3.13,;2.63,3.13,;1.86,1.8,;.35,1.48,;.19,-.05,;1.6,-.68,;2.63,.47,;-1.14,-.82,;-1.14,-2.36,;-2.48,-.05,;-3.81,-.82,;-3.81,-2.36,;-5.14,-3.13,;-6.48,-2.36,;-6.48,-.82,;-5.14,-.05,;-4.37,-1.39,;-5.86,-1.78,)|
BDBM139036 COc1cccc2cc(sc12)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:14.15,(6.48,-.87,;4.94,-.87,;4.17,.47,;4.94,1.8,;4.17,3.13,;2.63,3.13,;1.86,1.8,;.35,1.48,;.19,-.05,;1.6,-.68,;2.63,.47,;-1.14,-.82,;-1.14,-2.36,;-2.48,-.05,;-3.81,-.82,;-3.81,-2.36,;-5.14,-3.13,;-6.48,-2.36,;-6.48,-.82,;-5.14,-.05,;-4.37,-1.39,;-5.86,-1.78,)|
BDBM139037 Fc1cccc2sc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(2.63,3.8,;3.4,2.47,;4.94,2.47,;5.71,1.13,;4.94,-.2,;3.4,-.2,;2.37,-1.35,;.96,-.72,;1.12,.81,;2.63,1.13,;-.37,-1.49,;-.37,-3.03,;-1.71,-.72,;-3.04,-1.49,;-3.04,-3.03,;-4.37,-3.8,;-5.71,-3.03,;-5.71,-1.49,;-4.37,-.72,;-3.6,-2.05,;-5.09,-2.45,)|
BDBM139038 Fc1cc(F)c2sc(cc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:14.15,(5.71,3.8,;4.94,2.47,;5.71,1.13,;4.94,-.2,;5.71,-1.54,;3.4,-.2,;2.37,-1.35,;.96,-.72,;1.12,.81,;2.63,1.13,;3.4,2.47,;-.37,-1.49,;-.37,-3.03,;-1.71,-.72,;-3.04,-1.49,;-3.04,-3.03,;-4.37,-3.8,;-5.71,-3.03,;-5.71,-1.49,;-4.37,-.72,;-3.6,-2.05,;-5.09,-2.45,)|
BDBM139039 CC(=O)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:16.17,(5.32,-.87,;6.09,.47,;7.63,.47,;5.32,1.8,;3.78,1.8,;3.01,3.13,;1.47,3.13,;.7,1.8,;-.8,1.48,;-.96,-.05,;.44,-.68,;1.47,.47,;3.01,.47,;-2.3,-.82,;-2.3,-2.36,;-3.63,-.05,;-4.97,-.82,;-4.97,-2.36,;-6.3,-3.13,;-7.63,-2.36,;-7.63,-.82,;-6.3,-.05,;-5.53,-1.39,;-7.02,-1.78,)|
BDBM50016185 Cl.C(Oc1cccnc1)[C@H]1CNCCN1c1nc2ncccc2o1 |r|
BDBM139019 COc1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:14.15,(6.48,-.87,;4.94,-.87,;4.17,.47,;4.94,1.8,;4.17,3.13,;2.63,3.13,;1.86,1.8,;.35,1.48,;.19,-.05,;1.6,-.68,;2.63,.47,;-1.14,-.82,;-1.14,-2.36,;-2.48,-.05,;-3.81,-.82,;-3.81,-2.36,;-5.14,-3.13,;-6.48,-2.36,;-6.48,-.82,;-5.14,-.05,;-4.37,-1.39,;-5.86,-1.78,)|
BDBM139020 Nc1ccc2cc(oc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(6.48,1.8,;4.94,1.8,;4.17,3.13,;2.63,3.13,;1.86,1.8,;.35,1.48,;.19,-.05,;1.6,-.68,;2.63,.47,;4.17,.47,;-1.14,-.82,;-1.14,-2.36,;-2.48,-.05,;-3.81,-.82,;-3.81,-2.36,;-5.14,-3.13,;-6.48,-2.36,;-6.48,-.82,;-5.14,-.05,;-4.4,-1.27,;-5.91,-1.8,)|
BDBM139021 [O-][N+](=O)c1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:15.16,(4.24,-2.23,;4.99,-.89,;6.53,-.88,;4.21,.43,;4.94,1.8,;4.17,3.13,;2.63,3.13,;1.86,1.8,;.35,1.48,;.19,-.05,;1.6,-.68,;2.63,.47,;-1.14,-.82,;-1.14,-2.36,;-2.48,-.05,;-3.81,-.82,;-3.81,-2.36,;-5.14,-3.13,;-6.48,-2.36,;-6.48,-.82,;-5.14,-.05,;-4.4,-1.27,;-5.91,-1.8,)|
BDBM139024 Brc1cccc2cc(oc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(5.71,-.87,;4.94,.47,;5.71,1.8,;4.94,3.13,;3.4,3.13,;2.63,1.8,;1.12,1.48,;.96,-.05,;2.37,-.68,;3.4,.47,;-.37,-.82,;-.37,-2.36,;-1.71,-.05,;-3.04,-.82,;-3.04,-2.36,;-4.37,-3.13,;-5.71,-2.36,;-5.71,-.82,;-4.37,-.05,;-3.6,-1.39,;-5.09,-1.78,)|
BDBM139025 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3ccccc3c2o1 |r,wU:3.2,(-1.53,-2.36,;-1.53,-.82,;-2.86,-.05,;-4.2,-.82,;-4.2,-2.36,;-5.53,-3.13,;-6.86,-2.36,;-6.86,-.82,;-5.53,-.05,;-4.76,-1.39,;-6.25,-1.78,;-.19,-.05,;-.03,1.48,;1.47,1.8,;2.24,3.13,;3.78,3.13,;4.55,1.8,;6.09,1.8,;6.86,.47,;6.09,-.87,;4.55,-.87,;3.78,.47,;2.24,.47,;1.21,-.68,)|
BDBM139026 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccccc2s1 |r,wU:3.2,(-.37,-2.36,;-.37,-.82,;-1.71,-.05,;-3.04,-.82,;-3.04,-2.36,;-4.37,-3.13,;-5.71,-2.36,;-5.71,-.82,;-4.37,-.05,;-3.6,-1.39,;-5.09,-1.78,;.96,-.05,;1.12,1.48,;2.63,1.8,;3.4,3.13,;4.94,3.13,;5.71,1.8,;4.94,.47,;3.4,.47,;2.37,-.68,)|
BDBM139027 Fc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(5.71,-.87,;4.94,.47,;5.71,1.8,;4.94,3.13,;3.4,3.13,;2.63,1.8,;1.12,1.48,;.96,-.05,;2.37,-.68,;3.4,.47,;-.37,-.82,;-.37,-2.36,;-1.71,-.05,;-3.04,-.82,;-3.04,-2.36,;-4.37,-3.13,;-5.71,-2.36,;-5.71,-.82,;-4.37,-.05,;-3.6,-1.39,;-5.14,-1.8,)|
BDBM139028 Fc1cccc2cc(sc12)C(=O)N[C@@H]1CN2CCC1CC2 |r,wD:13.14,(5.71,-.87,;4.94,.47,;5.71,1.8,;4.94,3.13,;3.4,3.13,;2.63,1.8,;1.12,1.48,;.96,-.05,;2.37,-.68,;3.4,.47,;-.37,-.82,;-.37,-2.36,;-1.71,-.05,;-3.04,-.82,;-3.04,-2.36,;-4.37,-3.13,;-5.71,-2.36,;-5.71,-.82,;-4.37,-.05,;-3.6,-1.39,;-5.14,-1.8,)|
BDBM50045044 Clc1cncc(c1)N1CCCNCC1
BDBM50045046 [H][C@@]12CC[C@@]([H])(C1)C(C)(NC)C2(C)C |r|
BDBM50025028 [I-].[I-].[H][C@@]12C[C@@]3([H])[C@H](CC)C[N+]1(C)CC[C@@]21c2ccccc2N2\C=C4/[C@]5([H])N(\C=C3/[C@@]12[H])c1ccccc1[C@@]51CC[N+]2(C)C[C@@H](CC)[C@]4([H])C[C@@]12[H] |r,c:24,t:29|
BDBM50025029 [H][C@@]12C[C@@]3([H])[C@H](CC)CN1CC[C@@]21c2ccccc2N2\C=C4/[C@]5([H])N(\C=C3/[C@@]12[H])c1ccccc1[C@@]51CCN2C[C@@H](CC)[C@]4([H])C[C@@]12[H] |r,c:23,t:28|
BDBM50025030 [Br-].[Br-].[H][C@]12N3\C=C4/[C@]5([H])N(\C=C1\[C@@]1([H])C[C@@]6([H])[C@@]2(CC[N+]6(Cc2ccc(cc2)[N+]([O-])=O)C[C@H]1CC)c1ccccc31)c1ccccc1[C@@]51CC[N+]2(Cc3ccc(cc3)[N+]([O-])=O)C[C@@H](CCO)[C@]4([H])C[C@@]12[H] |r,c:3,8|
BDBM50025031 [Br-].[Br-].[H][C@@]12C[C@@]3([H])[C@H](CC)C[N+]1(CC=C)CC[C@@]21c2ccccc2N2\C=C4/[C@]5([H])N(\C=C3/[C@@]12[H])c1ccccc1[C@@]51CC[N+]2(CC=C)C[C@@H](CCO)[C@]4([H])C[C@@]12[H] |r,c:26,t:31|
BDBM50025032 [I-].[I-].[H][C@@]12C[C@@]3([H])[C@H](CC)C[N+]1(C)CC[C@@]21c2ccccc2N2\C=C4/[C@]5([H])N(\C=C3/[C@@]12[H])c1ccccc1[C@@]51CC[N+]2(C)C[C@@H](CCO)[C@]4([H])C[C@@]12[H] |r,c:24,t:29|
BDBM50025033 [H][C@@]12C[C@@]3([H])[C@H](CC)CN1CC[C@@]21c2ccccc2N2\C=C4/[C@]5([H])N(\C=C3/[C@@]12[H])c1ccccc1[C@@]51CCN2C[C@@H](CCO)[C@]4([H])C[C@@]12[H] |r,c:23,t:28|
BDBM50025040 [Br-].[Br-].[H][C@]12N3\C=C4/[C@]5([H])N(\C=C1\[C@@]1([H])C[C@@]6([H])[C@@]2(CC[N+]6(Cc2ccc(cc2)[N+]([O-])=O)C[C@H]1CC)c1ccccc31)c1ccccc1[C@@]51CC[N+]2(Cc3ccc(cc3)[N+]([O-])=O)C[C@@H](CC)[C@]4([H])C[C@@]12[H] |r,c:3,8|
BDBM50027492 COc1cc(O)c(\C=C\C(=O)c2cc(O)ccc2O)c(OC)c1
BDBM50045047 [H][C@]12CC[C@]([H])(C1)[C@](C)(NC)C2(C)C |r|
BDBM50032827 [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@]1([H])C\C=C\C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r,t:26|
BDBM50032829 [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
BDBM50027474 Oc1ccc(\C=C\C(=O)c2cc(O)ccc2O)c(O)c1
BDBM50027475 Oc1ccc(C(=O)\C=C\c2ccccc2O)c(O)c1
BDBM50027472 Oc1ccc(\C=C\C(=O)c2cc(O)ccc2O)cc1
BDBM50027489 COc1ccc(\C=C\C(=O)c2ccc(O)cc2C)c(OC)c1OC
BDBM50027490 COc1cc(\C=C\C(=O)c2cc(O)ccc2O)ccc1O
BDBM50027491 COc1ccc(\C=C\C(=O)c2cc(O)ccc2O)c(OC)c1
BDBM50027493 Oc1ccc(O)c(c1)C(=O)\C=C\c1c[nH]c2ccc(O)cc12
BDBM50027483 Oc1cccc(c1)C(=O)\C=C\c1ccc(O)cc1O
BDBM50027484 Oc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1O
BDBM50027485 Oc1cc(O)c(cc1O)C(=O)\C=C\c1ccccc1O
BDBM50027486 Oc1ccc(\C=C\C(=O)c2cc(O)c(O)cc2O)c(O)c1
BDBM50027487 Oc1cccc(c1)C(=O)\C=C/c1ccc(O)cc1O
BDBM50027488 Oc1ccc(\C=C/C(=O)c2cc(O)ccc2O)c(O)c1
BDBM50027481 Oc1ccc(O)c(c1)C(=O)\C=C\c1ccccc1O
BDBM50027482 Oc1ccc(\C=C\C(=O)c2ccccc2O)c(O)c1
BDBM50139124 OCc1cccc(c1)C1=NCCCC1 |t:9|
BDBM50147160 Cl.C1CN2CCC1N(CC2)c1ccc2ncccc2c1 |(6.77,.85,;-4.72,1.34,;-4.17,2.38,;-5.19,3.67,;-6.16,2.18,;-5.55,.47,;-3.92,,;-2.74,.92,;-2.56,2.65,;-3.5,3.77,;-1.28,.1,;-1.13,-1.43,;.29,-2.07,;1.55,-1.18,;2.95,-1.82,;4.2,-.93,;4.06,.6,;2.66,1.24,;1.4,.35,;0,1,)|
BDBM50147161 Cl.C1CN2CCC1N(CC2)c1ccc2cccnc2c1 |(5.65,-.25,;-4.72,1.34,;-4.17,2.38,;-5.19,3.67,;-6.16,2.18,;-5.55,.47,;-3.92,,;-2.74,.92,;-2.56,2.65,;-3.5,3.77,;-1.28,.1,;-.01,.99,;1.4,.33,;1.54,-1.2,;2.94,-1.84,;3.08,-3.38,;1.82,-4.27,;.42,-3.62,;.28,-2.09,;-1.12,-1.44,)|
BDBM50147162 Cl.O=C(NC1CN2CCC1CC2)c1ccc2cccnc2c1 |(5.24,2.37,;-5.09,.93,;-4.02,1.54,;-4.02,3.09,;-5.35,3.86,;-6.74,3.03,;-8.14,3.83,;-8.15,5.45,;-6.74,6.28,;-5.33,5.49,;-6.05,4.41,;-7.16,5.01,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,)|
BDBM50161208 Clc1ccc2cc(cn2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-3.44,1.38,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.23,;2.65,.02,;1.76,1.23,;.3,.77,;-1.03,1.55,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50160618 Cl.CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:26.27,(9.33,-.72,;5.44,-4.72,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.42,-3.62,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.23,4.48,;5.74,4.79,;6.76,3.64,;6.28,2.18,;4.77,1.86,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-3.72,-1.53,;-4.78,-.91,;-3.72,-3.07,;-5.06,-3.84,;-6.44,-2.99,;-7.84,-3.78,;-7.86,-5.4,;-6.46,-6.24,;-5.04,-5.46,;-5.76,-4.38,;-6.87,-4.97,)|
BDBM50160619 Cl.CCOC(=O)c1cc(C(=O)c2ccccc2)n2cccc(C(=O)N[C@H]3CN4CCC3CC4)c12 |r,wU:25.24,(9.33,-1.91,;5.44,-4.72,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.42,-3.62,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.23,4.48,;5.74,4.79,;6.76,3.64,;6.28,2.18,;4.77,1.86,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;-1.02,-3.09,;.05,-3.71,;-2.35,-3.87,;-2.35,-5.41,;-.93,-6.18,;-.91,-7.79,;-2.31,-8.62,;-3.73,-7.82,;-3.76,-6.21,;-2.47,-6.29,;-2.43,-7.55,;.3,-.77,)|
BDBM50160689 Cl.CCOC(=O)c1cc(C(=O)c2cccc(Cl)c2)n2ccc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:27.28,(9.33,.01,;5.44,-4.72,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.42,-3.62,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.77,1.86,;6.28,2.18,;6.76,3.64,;5.74,4.79,;6.12,5.96,;4.23,4.48,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-3.72,-1.53,;-4.78,-.91,;-3.72,-3.07,;-5.06,-3.84,;-6.44,-2.99,;-7.84,-3.78,;-7.86,-5.4,;-6.46,-6.24,;-5.04,-5.46,;-5.76,-4.38,;-6.87,-4.97,)|
BDBM50160690 Cl.CCOC(=O)c1cc(C(=O)c2ccc(Cl)c(Cl)c2)n2ccc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:28.29,(10.84,.01,;5.44,-4.72,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.42,-3.62,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.77,1.86,;6.28,2.18,;6.76,3.64,;7.97,3.89,;5.74,4.79,;6.12,5.96,;4.23,4.48,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-3.72,-1.53,;-4.78,-.91,;-3.72,-3.07,;-5.06,-3.84,;-6.44,-2.99,;-7.84,-3.78,;-7.86,-5.4,;-6.46,-6.24,;-5.04,-5.46,;-5.76,-4.38,;-6.87,-4.97,)|
BDBM50160598 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(cn2c1)-c1ccsc1 |r,wD:3.2,(4.83,-1.02,;4.2,.04,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-3.71,1.53,;-5.1,.89,;-6.13,2.04,;-5.37,3.37,;-3.86,3.05,)|
BDBM50160599 CC(C)(C)c1ccc(cc1)-c1cccc2cc(cn12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:22.24,(.02,8.34,;-1.04,7.71,;-2.11,8.33,;-1.05,8.95,;-1.04,6.17,;.3,5.41,;.31,3.87,;-1.02,3.09,;-2.36,3.86,;-2.37,5.4,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,)|
BDBM50160600 CC(C)(C)c1ccc(cc1)-c1ccc2cc(cn2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:22.24,(-7.72,5.07,;-7.72,3.84,;-8.79,3.22,;-8.79,4.45,;-6.38,3.07,;-5.05,3.84,;-3.72,3.07,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,)|
BDBM50160615 CN(C)c1cccc(c1)-c1cccc2cc(cn12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:21.23,(1.62,7.42,;1.63,6.19,;2.7,5.58,;.3,5.41,;-1.04,6.17,;-2.37,5.4,;-2.36,3.86,;-1.02,3.09,;.31,3.87,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,)|
BDBM50160616 Brc1cccc2cc(cn12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-1.02,2.78,;-1.03,1.55,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.23,;2.65,.02,;1.76,1.23,;.3,.77,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50160617 Cl.CCOC(=O)c1cc(C(=O)c2ccccc2)n2cc(ccc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:26.27,(7.78,1.47,;-10.21,2.48,;-9.4,1.55,;-7.89,1.86,;-6.87,.7,;-7.26,-.47,;-5.36,1,;-4.71,2.4,;-3.21,2.22,;-2.18,3.36,;-.98,3.1,;-2.65,4.83,;-1.62,5.97,;-2.09,7.44,;-3.6,7.76,;-4.63,6.62,;-4.16,5.15,;-2.9,.72,;-1.56,-.04,;-1.57,-1.6,;-2.91,-2.36,;-4.26,-1.58,;-4.23,-.04,;-.25,-2.38,;-.26,-3.62,;1.1,-1.63,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,)|
BDBM50161175 Cl.Brc1cccc(c1)C(=O)c1cc(C(=O)N[C@H]2CN3CCC2CC3)c2ccccn12 |r,wD:16.15,(9.33,-.63,;6.12,5.96,;5.74,4.79,;6.76,3.64,;6.28,2.18,;4.77,1.86,;3.75,3.01,;4.23,4.48,;2.24,2.7,;1.42,3.61,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.75,-3.01,;4.24,-4.47,;3.14,-5.65,;3.64,-7.18,;5.22,-7.52,;6.32,-6.32,;5.83,-4.77,;4.63,-5.27,;5,-6.47,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,)|
BDBM50161176 Fc1cccn2cc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-1.02,-2.78,;-1.03,-1.55,;-2.37,-.77,;-2.37,.77,;-1.03,1.55,;.3,.77,;1.76,1.23,;2.65,.02,;1.76,-1.23,;.3,-.77,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50161177 Brc1cccn2cc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-1.02,-2.78,;-1.03,-1.55,;-2.37,-.77,;-2.37,.77,;-1.03,1.55,;.3,.77,;1.76,1.23,;2.65,.02,;1.76,-1.23,;.3,-.77,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50161179 O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccccc3)n2c1 |r,wD:3.2,(4.83,-1.02,;4.2,.04,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;-1.02,3.09,;.31,3.87,;.3,5.41,;-1.04,6.17,;-2.37,5.4,;-2.36,3.86,;.3,.77,;1.76,1.24,)|
BDBM50161180 O=C(N[C@H]1CN2CCC1CC2)c1cc2c(cccn2c1)-c1ccccc1 |r,wD:3.2,(4.83,-1.02,;4.2,.04,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-1.02,-3.09,;.31,-3.87,;.3,-5.41,;-1.04,-6.17,;-2.37,-5.4,;-2.36,-3.86,)|
BDBM50161181 O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(ccn2c1)-c1ccccc1 |r,wD:3.2,(4.83,-1.02,;4.2,.04,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-3.71,-1.53,;-3.72,-3.07,;-5.05,-3.84,;-6.38,-3.07,;-6.38,-1.53,;-5.05,-.76,)|
BDBM50161183 Cc1cccc(c1)-c1cccc2cc(cn12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:19.21,(-3.44,6.01,;-2.37,5.4,;-1.04,6.17,;.3,5.41,;.31,3.87,;-1.02,3.09,;-2.36,3.86,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,)|
BDBM50161184 Cc1ccccc1-c1cccc2cc(cn12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:19.21,(1.37,3.26,;.31,3.87,;.3,5.41,;-1.04,6.17,;-2.37,5.4,;-2.36,3.86,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,)|
BDBM50161187 Cc1ccccc1-c1ccc2cc(cn2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:19.21,(-2.65,3.69,;-3.72,3.07,;-5.05,3.84,;-6.38,3.07,;-6.38,1.53,;-5.05,.76,;-3.71,1.53,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,)|
BDBM50161193 Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccc(cc2)-c2ccccc2)n2ccccc12 |r,wD:4.2,(13.85,-.9,;1.42,-3.62,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;3.14,-5.65,;3.64,-7.18,;5.22,-7.52,;6.32,-6.32,;5.83,-4.77,;4.63,-5.27,;5,-6.47,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.23,4.48,;5.74,4.79,;6.76,3.64,;6.28,2.18,;4.77,1.86,;8.27,3.95,;8.76,5.42,;10.26,5.73,;11.29,4.58,;10.8,3.11,;9.3,2.8,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|
BDBM50161194 Cl.Fc1ccccc1C(=O)c1cc(C(=O)N[C@H]2CN3CCC2CC3)c2ccccn12 |r,wD:16.15,(9.33,-.95,;3.41,5.4,;4.23,4.48,;5.74,4.79,;6.76,3.64,;6.28,2.18,;4.77,1.86,;3.75,3.01,;2.24,2.7,;1.42,3.61,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.75,-3.01,;4.24,-4.47,;3.14,-5.65,;3.64,-7.18,;5.22,-7.52,;6.32,-6.32,;5.83,-4.77,;4.63,-5.27,;5,-6.47,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,)|
BDBM50161196 Cc1nc2ccc(F)cn2c1C(=O)N[C@H]1CN2CCC1CC2 |r,wD:14.15,(3.88,.03,;2.65,.02,;1.76,1.23,;.3,.77,;-1.03,1.55,;-2.37,.77,;-2.37,-.77,;-3.44,-1.38,;-1.03,-1.55,;.3,-.77,;1.76,-1.23,;2.24,-2.69,;1.42,-3.61,;3.75,-3,;4.23,-4.46,;3.13,-5.64,;3.63,-7.17,;5.21,-7.51,;6.3,-6.31,;5.82,-4.77,;4.63,-5.26,;4.99,-6.46,)|
BDBM50161198 O=C(N[C@H]1CN2CCC1CC2)c1cnc2ccccn12 |r,wD:3.2,(1.42,-3.61,;2.24,-2.69,;3.74,-3,;4.23,-4.46,;3.13,-5.64,;3.63,-7.17,;5.21,-7.5,;6.3,-6.3,;5.81,-4.76,;4.62,-5.25,;4.98,-6.45,;1.75,-1.23,;2.65,.02,;1.75,1.23,;.3,.77,;-1.03,1.55,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,)|
BDBM50161199 Cc1nc2c(Br)cccn2c1C(=O)N[C@H]1CN2CCC1CC2 |r,wD:14.15,(3.88,.03,;2.65,.02,;1.76,1.23,;.3,.77,;-1.03,1.55,;-1.02,2.78,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.23,;2.24,-2.69,;1.42,-3.61,;3.75,-3,;4.23,-4.46,;3.13,-5.64,;3.63,-7.17,;5.21,-7.51,;6.3,-6.31,;5.82,-4.77,;4.63,-5.26,;4.99,-6.46,)|
BDBM50161200 Clc1cccc2cc(cn12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-1.02,2.78,;-1.03,1.55,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.23,;2.65,.02,;1.76,1.23,;.3,.77,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50161201 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccccn2c1 |r,wD:3.2,(4.82,-1.02,;4.19,.04,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,;2.65,.02,;1.76,-1.23,;.3,-.77,;-1.03,-1.55,;-2.37,-.77,;-2.37,.77,;-1.03,1.55,;.3,.77,;1.76,1.23,)|
BDBM50161202 O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccsc3)n2c1 |r,wD:3.2,(4.83,-1.02,;4.2,.04,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;-1.02,3.09,;-2.27,3.97,;-1.8,5.44,;-.26,5.44,;.22,3.98,;.3,.77,;1.76,1.24,)|
BDBM50161203 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(cn2c1)-c1cccs1 |r,wD:3.2,(4.83,-1.02,;4.2,.04,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-3.71,1.53,;-5.1,.89,;-6.13,2.04,;-5.37,3.37,;-3.86,3.05,)|
BDBM50161204 O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(cc3)-c3ccccc3)n2c1 |r,wD:3.2,(4.83,-1.02,;4.2,.04,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;-1.02,3.09,;.31,3.87,;.3,5.41,;-1.04,6.17,;-2.37,5.4,;-2.36,3.86,;-1.04,7.71,;.29,8.49,;.28,10.03,;-1.06,10.79,;-2.39,10.02,;-2.38,8.48,;.3,.77,;1.76,1.24,)|
BDBM50161205 Cc1cccc2cc(cn12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-1.02,2.78,;-1.03,1.55,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.23,;2.65,.02,;1.76,1.23,;.3,.77,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50175588 COc1ccc(OC(=O)N2CCNCC2CCc2cccnc2)cc1
BDBM50175589 COc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
BDBM50175592 COc1ccc(NC(=O)N2CCNCC2CCc2cccnc2)cc1
BDBM50161207 Brc1ccc2cc(cn2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-3.44,1.38,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.23,;2.65,.02,;1.76,1.23,;.3,.77,;-1.03,1.55,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50161209 Brc1ccn2cc(cc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-3.44,-1.38,;-2.37,-.77,;-2.37,.77,;-1.03,1.55,;.3,.77,;1.76,1.23,;2.65,.02,;1.76,-1.23,;.3,-.77,;-1.03,-1.55,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50161210 Clc1ccn2cc(cc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-3.44,-1.38,;-2.37,-.77,;-2.37,.77,;-1.03,1.55,;.3,.77,;1.76,1.23,;2.65,.02,;1.76,-1.23,;.3,-.77,;-1.03,-1.55,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50161211 Clc1cccn2cc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:13.14,(-1.02,-2.78,;-1.03,-1.55,;-2.37,-.77,;-2.37,.77,;-1.03,1.55,;.3,.77,;1.76,1.23,;2.65,.02,;1.76,-1.23,;.3,-.77,;4.19,.04,;4.82,-1.02,;4.94,1.38,;6.48,1.4,;7.27,0,;8.88,.01,;9.68,1.42,;8.86,2.82,;7.25,2.82,;7.36,1.54,;8.61,1.52,)|
BDBM50161212 Cl.CCOC(=O)c1cc(C(=O)c2cccc(c2)C(F)(F)F)n2ccc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:30.31,(10.3,.74,;5.44,-4.72,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.42,-3.62,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.77,1.86,;6.28,2.18,;6.76,3.64,;5.74,4.79,;4.23,4.48,;6.22,6.25,;5.4,7.17,;7.43,6.5,;6.61,7.42,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-3.72,-1.53,;-4.78,-.91,;-3.72,-3.07,;-5.06,-3.84,;-6.44,-2.99,;-7.84,-3.78,;-7.86,-5.4,;-6.46,-6.24,;-5.04,-5.46,;-5.76,-4.38,;-6.87,-4.97,)|
BDBM50161248 Cl.CCOC(=O)c1cc(C(=O)c2ccccc2O)n2ccc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:27.28,(9.33,-.31,;5.44,-4.72,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.42,-3.62,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.77,1.86,;6.28,2.18,;6.76,3.64,;5.74,4.79,;4.23,4.48,;3.41,5.4,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-3.72,-1.53,;-4.78,-.91,;-3.72,-3.07,;-5.06,-3.84,;-6.44,-2.99,;-7.84,-3.78,;-7.86,-5.4,;-6.46,-6.24,;-5.04,-5.46,;-5.76,-4.38,;-6.87,-4.97,)|
BDBM50175603 COc1ccc(NC(=O)N2CCNC[C@@H]2COc2cccnc2)cc1 |r|
BDBM50161250 Cl.CCOC(=O)c1cc(C(=O)c2cccc(c2)[N+]([O-])=O)n2ccc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:29.30,(10.3,.58,;5.44,-4.72,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.42,-3.62,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.77,1.86,;6.28,2.18,;6.76,3.64,;5.74,4.79,;4.23,4.48,;6.22,6.25,;5.4,7.17,;7.43,6.5,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-3.72,-1.53,;-4.78,-.91,;-3.72,-3.07,;-5.06,-3.84,;-6.44,-2.99,;-7.84,-3.78,;-7.86,-5.4,;-6.46,-6.24,;-5.04,-5.46,;-5.76,-4.38,;-6.87,-4.97,)|
BDBM50161251 Cl.Clc1cccc(c1)C(=O)c1cc(C(=O)N[C@H]2CN3CCC2CC3)c2ccccn12 |r,wD:16.15,(9.33,-.63,;6.12,5.96,;5.74,4.79,;6.76,3.64,;6.28,2.18,;4.77,1.86,;3.75,3.01,;4.23,4.48,;2.24,2.7,;1.42,3.61,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.75,-3.01,;4.24,-4.47,;3.14,-5.65,;3.64,-7.18,;5.22,-7.52,;6.32,-6.32,;5.83,-4.77,;4.63,-5.27,;5,-6.47,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,)|
BDBM50161254 Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccccc2)n2ccccc12 |r,wD:4.2,(9.33,-1.37,;1.42,-3.62,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;3.14,-5.65,;3.64,-7.18,;5.22,-7.52,;6.32,-6.32,;5.83,-4.77,;4.63,-5.27,;5,-6.47,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.23,4.48,;5.74,4.79,;6.76,3.64,;6.28,2.18,;4.77,1.86,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)|
BDBM50161256 Cl.Clc1ccc(cc1)C(=O)c1cc(C(=O)N[C@H]2CN3CCC2CC3)c2ccccn12 |r,wD:16.15,(10.84,-1.37,;7.97,3.89,;6.76,3.64,;5.74,4.79,;4.23,4.48,;3.75,3.01,;4.77,1.86,;6.28,2.18,;2.24,2.7,;1.42,3.61,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.75,-3.01,;4.24,-4.47,;3.14,-5.65,;3.64,-7.18,;5.22,-7.52,;6.32,-6.32,;5.83,-4.77,;4.63,-5.27,;5,-6.47,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,)|
BDBM50175606 C(Oc1cccnc1)[C@H]1CNCCN1c1nc2ncccc2o1 |r|
BDBM50160691 Cl.CCOC(=O)c1cc(C(=O)c2cccc(F)c2)n2ccc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:27.28,(9.33,.01,;5.44,-4.72,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.42,-3.62,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.77,1.86,;6.28,2.18,;6.76,3.64,;5.74,4.79,;6.12,5.96,;4.23,4.48,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-3.72,-1.53,;-4.78,-.91,;-3.72,-3.07,;-5.06,-3.84,;-6.44,-2.99,;-7.84,-3.78,;-7.86,-5.4,;-6.46,-6.24,;-5.04,-5.46,;-5.76,-4.38,;-6.87,-4.97,)|
BDBM50161178 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(cn2c1)-c1ccccc1 |r,wD:3.2,(4.83,-1.02,;4.2,.04,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-3.71,1.53,;-3.72,3.07,;-5.05,3.84,;-6.38,3.07,;-6.38,1.53,;-5.05,.76,)|
BDBM50161185 Cc1cccc(c1)-c1ccc2cc(cn2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:19.21,(-7.45,.91,;-6.38,1.53,;-6.38,3.07,;-5.05,3.84,;-3.72,3.07,;-3.71,1.53,;-5.05,.76,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.29,0,;8.9,.01,;9.7,1.42,;8.88,2.83,;7.26,2.83,;7.37,1.54,;8.62,1.52,)|
BDBM50161197 Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccc3ccccc3c2)n2ccccc12 |r,wD:4.2,(5.24,-2.44,;-8.83,-2.62,;-7.61,-2.48,;-6.69,-3.72,;-7.3,-5.14,;-8.91,-5.29,;-9.57,-6.77,;-8.61,-8.08,;-6.99,-7.91,;-6.32,-6.43,;-7.54,-6,;-8.07,-7.14,;-6.99,-1.07,;-5.48,-.73,;-5.36,.77,;-4.02,1.54,;-4.03,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-6.75,1.4,;-7.21,2.88,;-8.74,3.19,;-9.77,2.04,;-9.29,.56,;-7.77,.25,)|
BDBM50161247 Cl.CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(cc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wD:27.28,(10.84,-.72,;5.44,-4.72,;4.24,-4.47,;3.75,-3.01,;2.24,-2.7,;1.42,-3.62,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.23,4.48,;5.74,4.79,;6.76,3.64,;7.97,3.89,;6.28,2.18,;4.77,1.86,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;-3.72,-1.53,;-4.78,-.91,;-3.72,-3.07,;-5.06,-3.84,;-6.44,-2.99,;-7.84,-3.78,;-7.86,-5.4,;-6.46,-6.24,;-5.04,-5.46,;-5.76,-4.38,;-6.87,-4.97,)|
BDBM50161255 Cl.Brc1ccccc1C(=O)c1cc(C(=O)N[C@H]2CN3CCC2CC3)c2ccccn12 |r,wD:16.15,(9.33,-.95,;3.41,5.4,;4.23,4.48,;5.74,4.79,;6.76,3.64,;6.28,2.18,;4.77,1.86,;3.75,3.01,;2.24,2.7,;1.42,3.61,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.42,-3.62,;3.75,-3.01,;4.24,-4.47,;3.14,-5.65,;3.64,-7.18,;5.22,-7.52,;6.32,-6.32,;5.83,-4.77,;4.63,-5.27,;5,-6.47,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,)|
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,)|
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,)|
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,)|
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,)|