915 SMILES Strings for 5-hydroxytryptamine receptor 3A/3B

Compound Name
SMILES String
NC(=N)N=C(N)Nc1cccc(Cl)c1 |w:3.2|
C(Sc1[nH]cnc2ncnc12)c1cccc2ccccc12
CN1CCN(CC1)c1nc2ccccc2nc1Cl
CN1CC[C@@H]2CN3CCc4cccc([C@@H]2C1)c34 |r|
Oc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
COc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
COc1cccc2n(Cc3ccccc3)c(nc12)N1CCNCC1
COc1cccc2nc(N3CCNCC3)n(Cc3ccccc3)c12
C1CC1n1c(nc2ccccc12)N1CCNCC1
Cc1ccc2n(Cc3ccccc3)c(nc2c1)N1CCNCC1
CCn1c(nc2ccccc12)N1CCNCC1
Cn1c(nc2ccccc12)N1CCNCC1
CCCn1c(nc2ccccc12)N1CCNCC1
Cc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1C
C(c1ccccc1)n1c(nc2ccccc12)N1CCNCC1
COc1ccc2n(Cc3ccccc3)c(nc2c1)N1CCNCC1
C1CN(CCN1)c1nc2ccccc2[nH]1
Clc1ccc2n(Cc3ccccc3)c(nc2c1)N1CCNCC1
Clc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1Cl
Fc1ccc2n(Cc3ccccc3)c(nc2c1)N1CCNCC1
CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12 |THB:10:8:1:3.5.4|
Oc1ccc2n(Cc3ccccc3)c(nc2c1)N1CCNCC1
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
CN1CCN(CC1)c1nc2ccccc2c2CCN(C)Cc12
CN1CCN(CC1)c1nc2ccccc2c2CCCc12
CN(C)CCSc1nc2ccccc2c2c3ccccc3oc12
CCc1c(C)c(nc2ccccc12)N1CCN(C)CC1
CN1CCN(CC1)c1nc2ccccc2c2CCCCc12
CN(C)CCSc1nc2ccccc2c2c1ccc1ccccc21
C1CN(CCN1)c1nc2ccccc2c-2c1CCc1ccccc-21
C1CCc2c(C1)c(nc1ccccc21)N1CCNCC1
CN(C)CCSc1nc2ccccc2c-2c1CCOc1ccccc-21
CCN1CCN(CC1)c1nc2ccccc2c2c1cc(OC)c1ccccc21
CN(C)CCSc1nc2ccccc2c-2c1COc1ccccc-21
CCN1CCN(CC1)c1nc2ccccc2c2c1ccc1ccccc21
C1CN(CCN1)c1nc2ccccc2c2c3ccccc3oc12
CCN1CCN(CC1)c1nc2ccccc2c-2c1CCOc1ccccc-21
CN1CCN(CC1)c1nc2ccccc2c2CCSCc12
C1CN(CCN1)c1nc2ccccc2c-2c1COc1ccccc-21
C1CN(CCN1)c1nc2ccccc2c2c1ccc1ccccc21
CN(C)CCSc1nc2ccccc2c-2c1CCc1ccccc-21
COc1cc2c(SCCN(C)C)nc3ccccc3c2c2ccccc12
CN1CCN(CC1)c1nc2ccccc2c-2c1CCOc1ccccc-21
CCN1CCN(CC1)c1nc2ccccc2c-2c1COc1ccccc-21
CN1CCN(CC1)c1nc2ccccc2c2c1ccc1ccccc21
CCN1CCN(CC1)c1nc2ccccc2c-2c1CCc1ccccc-21
CN1CCN(CC1)c1nc2ccccc2c2c3ccccc3oc12
COc1cc2c(nc3ccccc3c2c2ccccc12)N1CCNCC1
C1CN(CCN1)c1nc2ccccc2c-2c1CCOc1ccccc-21
CCN1CCN(CC1)c1nc2ccccc2c2c3ccccc3oc12
CN1CCN(CC1)c1nc2ccccc2c-2c1COc1ccccc-21
CN1CCN(CC1)c1nc2ccccc2c-2c1CCc1ccccc-21
COc1cc2c(nc3ccccc3c2c2ccccc12)N1CCN(C)CC1
[H][C@]12CC[C@]([H])(C[C@H](C1)OC(=O)c1cccc(N)c1)N2 |r,TLB:9:7:19:3.2|
O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2)c1ccccc1 |r|
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)c1ccccc1)N2CC |r,TLB:9:7:18:3.2|
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)c1cc(Cl)cc3CC(C)(C)Oc13)N2 |r,TLB:9:7:24:2.3|
[H][C@]12CC[C@]([H])(C[C@H](C1)OC(=O)c1cc(OC)c(OC)c(OC)c1)N2C |r,TLB:9:7:24:3.2|
[H][C@]12CC[C@]([H])(C[C@H](C1)OC(=O)c1cccc(Cl)c1)N2C |r,TLB:9:7:19:3.2|
[H][C@]12CC[C@]([H])(C[C@H](C1)OC(=O)c1ccc(cc1)[N+]([O-])=O)N2C |r,TLB:9:7:21:3.2|
CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)c1ccccc1 |r,THB:0:1:8.7.6:4.3|
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)c1cc(Cl)cc3CC(C)(C)Oc13)N2C |r,TLB:9:7:24:2.3|
[H][C@]12CC[C@]([H])(C[C@H](C1)OC(=O)c1cccc(Cl)c1)N2 |r,TLB:9:7:19:3.2|
[H][C@]12CC[C@]([H])(C[C@H](C1)OC(=O)c1cccc(OC)c1)N2 |r,TLB:9:7:20:3.2|
[H][C@]12CC[C@]([H])(C[C@H](C1)OC(=O)c1ccc(CC)cc1)N2C |r,TLB:9:7:20:3.2|
[H][C@]12CC[C@]([H])(C[C@H](C1)OC(=O)c1cccc(OC)c1)N2C |r,TLB:9:7:20:3.2|
C\C=C1\c2ccccc2C=C(N2CCN(C)CC2)c2ccccc12 |t:10|
[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-c2cc(Cl)ccc2\[#6](=[#6](/[#6])-[#6])-c2ccccc-12 |t:8|
[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-c2ccccc2\[#6](=[#6](\[#6])-[#6])-c2ccccc-12 |t:8|
CN1CCN(CC1)C1=Cc2ccccc2Oc2ccc(Cl)cc12 |t:8|
CN1CCN(CC1)C1=Cc2cc(Cl)ccc2Oc2ccccc12 |t:8|
CC1CCN(CC1)C1=Cc2cc(Cl)ccc2Cc2ccccc12 |t:8|
CN1CCC(CC1)C1=Cc2cc(Cl)ccc2Cc2ccccc12 |t:8|
CN1CCN(CC1)C1=Cc2ccccc2C(=C)c2ccccc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Oc2ccccc12 |t:8|
CN1CCN(CC1)C1=Cc2ccccc2Oc2ccccc12 |t:8|
CN1CCN(CC1)C1=Cc2cc(Cl)ccc2Cc2ccccc12 |t:8|
CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl
CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(Cl)cc12 |t:8|
CN1CCN(CC1)C1=Cc2ccccc2Cc2ccc(Cl)cc12 |t:8|
CN1CCN(CC1)C2=Nc3ccccc3Nc4c2cccc4
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2N(C)c2ccccc12 |t:8|
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
NCCc1c[nH]c2ccc(O)cc12
Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O
Cc1nc[nH]c1CCC(=O)c1cn2CCSc3cccc1c23
Cc1nccn1CC1CCc2c(C1=O)c1cccc3SCCn2c13
Cc1nc[nH]c1CCC(=O)c1cn(C)c2ccccc12
Cc1nc[nH]c1CCC(=O)c1cn2CCCc3cccc1c23
Cc1nccn1CC1CCc2c(C1=O)c1cccc3CCCCCn2c13
Cc1nccn1CC1CCc2c(C1=O)c1cccc3CCCCn2c13
Cc1nc[nH]c1CCC(=O)c1cn2CCCCc3cccc1c23
Cc1nccn1CC1CCc2c(C1=O)c1cccc3CCCn2c13
Cc1nccn1C[C@H]1CCc2c(C1=O)c1cccc3CCCn2c13
Cc1nccn1CC1CCc2c(C1=O)c1cccc3OCCn2c13
Cc1nccn1CC1CCc2c(C1=O)c1cccc3CCn2c13
Cc1sc2nc(SCCCN3CCN(CC3)c3ncccn3)n(N)c(=O)c2c1C
COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
CCN1CCN(C)C[C@H](C1)NC(=O)c1cc(Cl)c(NC)nc1OC
CCN1CCN(C)CC(C1)NC(=O)c1cc(Br)c(nc1OC)N(C)C
CCN1CCN(C)C[C@@H](C1)NC(=O)c1cc(Br)c(NC)nc1OC
CCN1CCN(C)C[C@H](C1)NC(=O)c1cc(Cl)c(NC)cc1OC
CCNc1nc(OC)c(cc1Cl)C(=O)NC1CN(C)CCN(CC)C1
CCN1CCN(C)CC(C1)NC(=O)c1cc(Br)c(NC)nc1OC
CCNc1nc(OC)c(cc1Br)C(=O)NC1CN(C)CCN(CC)C1
CCN1CCN(C)CC(C1)NC(=O)c1cc(Cl)c(N)nc1OC
CCN1CCN(C)CC(C1)NC(=O)c1cc(Cl)c(NC)nc1OC
CCN1CCN(C)C[C@H](C1)NC(=O)c1cc(Br)c(NC)nc1OC
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
CCN1CCN(C)C[C@@H](C1)NC(=O)c1cc(Cl)c(NC)nc1OC
Fc1ccc2c(c1)nc(N1CCN(Cc3cccs3)CC1)c1cccn21
CN1CCN(CC1)c1nc2cccc(C)c2n2cccc12
C(N1CCN(CC1)c1nc2ncccc2n2cccc12)c1ccccc1
C(N1CCN(CC1)c1nc2cccnc2n2cccc12)c1ccccc1
CN1CCN(CC1)c1nc2ncccc2n2cccc12
Cc1cccc2nc(N3CCNCC3)c3cccn3c12
Fc1ccc2c(c1)nc(N1CCN(Cc3ccco3)CC1)c1cccn21
CN1CCN(CC1)c1nc2cc(O)ccc2n2cccc12
CN1CCN(CC1)c1nc2cc(F)ccc2n2cccc12
Fc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn21
CN1CCN(CC1)c1nc2cccnc2n2cccc12
OCCN1CCN(CC1)c1nc2cccc(F)c2n2cccc12
CN1CCN(CC1)c1nc2cc(OCc3ccccc3)ccc2n2cccc12
Cc1cccc2nc(N3CCN(Cc4ccc(Br)s4)CC3)c3cccn3c12
CN1CCN(CC1)C1=NC=CN2CCN=C12 |c:10,t:8,15|
C(N1CCN(CC1)c1nc2cccnc2n2cccc12)c1cccs1
Cc1cccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c12
Fc1cccc2nc(N3CCN(Cc4nnn[nH]4)CC3)c3cccn3c12
CN1CCN(CC1)c1nc2ccccc2n2ccnc12
Cc1ccc2c(c1)nc(N1CCNCC1)c1cccn21
Cc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn21
CN1CCN(CC1)c1nc2cc(F)ccc2n2ccnc12
Fc1cccc2nc(N3CCN(Cc4ccc5ccccc5c4)CC3)c3cccn3c12
CN1CCN(CC1)c1nc2ccccc2c2ccnn12
CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C#N
C1CN(CCN1)c1ccc2ccccc2n1
Fc1ccc2c(c1)nc(N1CCN(Cc3ccc(Br)o3)CC1)c1cccn21
C(N1CCN(CC1)c1nc2ccccc2n2cccc12)c1cccs1
Cc1cc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2cc1C
CN1CCN(CC1)c1nc2cc(C)ccc2n2cccc12
OCCN1CCN(CC1)c1nc2cc(F)ccc2n2cccc12
OC(=O)CN1CCN(CC1)c1nc2cccc(F)c2n2cccc12
CN1CCN(CC1)c1nccn2cccc12
Clc1cc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2cc1Cl
CN1CCN(CC1)c1nc2cc(C)c(C)cc2n2cccc12
CN1CCN(CC1)c1nc2cccnc2n2ccnc12
Cc1cc2nc(N3CCNCC3)c3cccn3c2cc1C
Fc1cccc2nc(N3CCN(Cc4cccs4)CC3)c3cccn3c12
CN1CCN(CC1)c1nc2cc(Cl)c(Cl)cc2n2cccc12
Fc1cccc2nc(N3CCN(CC#N)CC3)c3cccn3c12
OCCN1CCN(CC1)c1nc2cccnc2n2ccnc12
C1CN(CCN1)c1nc2ncccc2n2cccc12
Cn1c2ccc(CCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2sc1=O
Cn1c2ccc(CCCCN3CCN(Cc4ccccc4)CC3)cc2sc1=O
Cn1c2ccc(CCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)cc2sc1=O
Cn1c2ccc(CCCCN3CCC(CC3)c3ccccc3)cc2sc1=O
Cn1c2ccc(CCN3CCC(Cc4ccccc4)CC3)cc2sc1=O
C[C@H]1CN(CCCCc2ccc3n(C)c(=O)sc3c2)C[C@@H](C)N1
Cn1c2ccc(CCN3CCN(Cc4ccccc4)CC3)cc2sc1=O
Cn1c2ccc(CCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)cc2sc1=O
Cn1c2ccc(CCN3CCC(CC3)c3ccccc3)cc2sc1=O
C[C@H]1CN(CCc2ccc3n(C)c(=O)sc3c2)C[C@@H](C)N1
Cn1c2ccc(CCCCN3CCC(Cc4ccccc4)CC3)cc2sc1=O
Cn1c2ccc(CCCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2sc1=O
COc1cccc2Cc3ccccc3[C@@H]3CN(C)CCN3c12
COc1cccc2Cc3ccccc3[C@H]3CN(C)CCN3c12
CN1CCN2C(C1)c1ccccc1Cc1ccccc21
COc1cccc2Cc3ccccc3C3CN(C)CCN3c12
Clc1cccc(c1)N1CCN(Cc2nc3cccc(C(=O)NC4CN5CCC4CC5)c3[nH]2)CC1 |THB:21:22:28.29:26.25,(12.36,-6.78,;10.82,-6.78,;10.05,-8.12,;8.51,-8.1,;7.75,-6.76,;8.54,-5.44,;10.08,-5.44,;7.79,-4.1,;7.6,-2.78,;8.49,-1.29,;7.3,-.31,;6.53,1.03,;5,1.03,;4.08,-.23,;2.61,.25,;1.27,-.52,;-.06,.25,;-.06,1.79,;1.27,2.56,;1.27,4.12,;2.6,4.89,;-.07,4.87,;-1.41,4.09,;-1.32,2.67,;-2.6,3.51,;-4.22,3.07,;-4.21,4.48,;-2.65,4.91,;-2.35,6.52,;-2.07,5.35,;2.61,1.79,;4.08,2.28,;7.51,-1.54,;6.6,-3.12,)|
COc1ccccc1N1CCN(Cc2nc3cccc(C(=O)NC4CN5CCC4CC5)c3[nH]2)CC1 |THB:22:23:29.30:27.26,(10.09,-2.78,;10.85,-4.13,;10.08,-5.44,;10.82,-6.78,;10.05,-8.12,;8.51,-8.1,;7.75,-6.76,;8.54,-5.44,;7.78,-4.1,;7.6,-2.78,;8.49,-1.29,;7.3,-.31,;6.53,1.03,;5,1.03,;4.08,-.23,;2.61,.25,;1.27,-.52,;-.06,.25,;-.06,1.79,;1.27,2.56,;1.27,4.12,;2.59,4.89,;-.07,4.87,;-1.41,4.09,;-1.32,2.67,;-2.6,3.51,;-4.22,3.07,;-4.21,4.47,;-2.65,4.91,;-2.35,6.52,;-2.07,5.35,;2.61,1.79,;4.08,2.28,;7.5,-1.54,;6.6,-3.12,)|
CCCOc1ccccc1N1CCN(Cc2nc3cccc(C(=O)NC4CN5CCC4CC5)c3[nH]2)CC1 |THB:24:25:31.32:29.28,(10.11,-.12,;10.88,-1.45,;10.1,-2.78,;10.85,-4.13,;10.08,-5.44,;10.83,-6.79,;10.05,-8.12,;8.51,-8.1,;7.75,-6.76,;8.54,-5.44,;7.79,-4.1,;7.6,-2.78,;8.5,-1.29,;7.31,-.31,;6.54,1.03,;5,1.03,;4.08,-.23,;2.61,.25,;1.27,-.52,;-.06,.25,;-.06,1.8,;1.27,2.57,;1.27,4.12,;2.6,4.89,;-.07,4.87,;-1.41,4.1,;-1.32,2.67,;-2.6,3.51,;-4.22,3.07,;-4.21,4.48,;-2.65,4.91,;-2.35,6.52,;-2.07,5.36,;2.61,1.8,;4.08,2.28,;7.51,-1.54,;6.6,-3.13,)|
O=C(NC1CN2CCC1CC2)c1cccc2nc(CN3CCN(CC3)c3ccccc3)[nH]c12 |TLB:2:3:9.10:7.6,(2.66,3.49,;1.33,2.71,;-.02,3.48,;-1.35,2.7,;-1.26,1.28,;-2.54,2.12,;-2,3.96,;-2.29,5.13,;-2.59,3.52,;-4.15,3.08,;-4.17,1.67,;1.34,1.17,;.01,.4,;.01,-1.15,;1.34,-1.92,;2.67,-1.15,;4.14,-1.63,;5.06,-.37,;6.6,-.37,;7.37,-1.71,;7.57,-2.94,;6.66,-4.53,;7.85,-5.51,;7.66,-4.18,;8.56,-2.69,;8.61,-6.84,;10.15,-6.84,;10.9,-8.17,;10.11,-9.53,;8.57,-9.5,;7.82,-8.17,;4.14,.88,;2.67,.4,)|
FC(F)(F)c1cccc(c1)N1CCN(Cc2nc3cccc(C(=O)NC4CN5CCC4CC5)c3[nH]2)CC1 |TLB:24:25:31.32:29.28,(13.78,-6.79,;12.36,-6.79,;13.38,-8.04,;13.39,-5.55,;10.82,-6.78,;10.05,-8.12,;8.51,-8.1,;7.75,-6.76,;8.54,-5.44,;10.08,-5.44,;7.79,-4.1,;6.6,-3.12,;7.51,-1.54,;7.3,-.31,;6.54,1.03,;5,1.03,;4.08,-.23,;2.61,.25,;1.27,-.52,;-.06,.25,;-.06,1.79,;1.27,2.56,;1.27,4.12,;2.6,4.89,;-.07,4.87,;-1.41,4.09,;-1.32,2.67,;-2.6,3.51,;-2.07,5.35,;-2.35,6.52,;-2.65,4.91,;-4.21,4.48,;-4.22,3.07,;2.61,1.79,;4.08,2.28,;8.49,-1.29,;7.6,-2.78,)|
O=C(NC1CN2CCC1CC2)c1cccc2nc(CN3CCN(CC3)c3cccc4ccccc34)[nH]c12 |THB:2:3:7.6:9.10,(2.95,4.78,;1.62,4.01,;.28,4.76,;-1.07,3.98,;-.97,2.56,;-2.26,3.4,;-3.87,2.96,;-3.87,4.36,;-2.3,4.8,;-2,6.41,;-1.72,5.24,;1.62,2.45,;.29,1.68,;.29,.13,;1.62,-.64,;2.96,.13,;4.43,-.35,;5.35,.91,;6.89,.91,;7.66,-.43,;7.86,-1.66,;6.95,-3.24,;8.14,-4.22,;7.96,-2.9,;8.85,-1.41,;8.9,-5.56,;8.1,-6.88,;8.87,-8.22,;10.41,-8.24,;11.18,-6.91,;12.72,-6.91,;13.49,-5.6,;12.74,-4.25,;11.21,-4.25,;10.44,-5.56,;4.43,2.16,;2.96,1.68,)|
CCOc1ccccc1N1CCN(Cc2nc3cccc(C(=O)NC4CN5CCC4CC5)c3[nH]2)CC1 |THB:23:24:30.31:28.27,(8.56,-2.78,;10.1,-2.78,;10.85,-4.13,;10.08,-5.44,;10.83,-6.79,;10.05,-8.12,;8.51,-8.1,;7.75,-6.76,;8.54,-5.44,;7.79,-4.1,;7.6,-2.78,;8.5,-1.29,;7.31,-.31,;6.54,1.03,;5,1.03,;4.08,-.23,;2.61,.25,;1.27,-.52,;-.06,.25,;-.06,1.8,;1.27,2.57,;1.27,4.12,;2.6,4.89,;-.07,4.87,;-1.41,4.1,;-1.32,2.67,;-2.6,3.51,;-4.22,3.07,;-4.21,4.48,;-2.65,4.91,;-2.35,6.52,;-2.07,5.36,;2.61,1.8,;4.08,2.28,;7.51,-1.54,;6.6,-3.12,)|
CC(C)Oc1ccccc1N1CCN(Cc2nc3cccc(C(=O)NC4CN5CCC4CC5)c3[nH]2)CC1 |TLB:24:25:31.32:29.28,(12.75,-6,;12.35,-4.53,;13.42,-3.43,;10.86,-4.13,;10.09,-5.44,;10.83,-6.79,;10.06,-8.13,;8.52,-8.1,;7.75,-6.77,;8.55,-5.44,;7.79,-4.11,;6.6,-3.13,;7.51,-1.54,;7.31,-.31,;6.54,1.03,;5,1.03,;4.08,-.23,;2.61,.25,;1.27,-.52,;-.06,.25,;-.06,1.8,;1.27,2.57,;1.27,4.12,;2.6,4.89,;-.07,4.88,;-1.42,4.1,;-1.32,2.68,;-2.61,3.52,;-2.07,5.36,;-2.35,6.52,;-2.65,4.91,;-4.21,4.48,;-4.22,3.07,;2.61,1.8,;4.08,2.28,;8.5,-1.29,;7.61,-2.78,)|
CCCCOc1ccccc1N1CCN(Cc2nc3cccc(C(=O)NC4CN5CCC4CC5)c3[nH]2)CC1 |THB:25:26:32.33:30.29,(14.62,-7.89,;14.22,-6.39,;12.73,-6,;12.34,-4.52,;10.85,-4.13,;10.08,-5.44,;10.82,-6.78,;10.04,-8.12,;8.51,-8.09,;7.75,-6.76,;8.54,-5.44,;7.78,-4.1,;7.6,-2.78,;8.49,-1.29,;7.3,-.31,;6.53,1.03,;5,1.03,;4.08,-.23,;2.61,.25,;1.27,-.52,;-.06,.25,;-.06,1.79,;1.27,2.56,;1.27,4.12,;2.59,4.89,;-.07,4.87,;-1.41,4.09,;-1.32,2.67,;-2.6,3.51,;-4.22,3.07,;-4.21,4.47,;-2.65,4.91,;-2.35,6.52,;-2.07,5.35,;2.61,1.79,;4.08,2.28,;7.5,-1.54,;6.6,-3.12,)|
O=C(NC1CN2CCC1CC2)c1cccc2nc(CN3CCN(CC3)c3cccc4nc[nH]c34)[nH]c12 |THB:2:3:9.10:7.6,(2.94,4.77,;1.62,4,;.28,4.76,;-1.06,3.98,;-.97,2.56,;-2.25,3.4,;-3.87,2.95,;-3.86,4.36,;-2.3,4.79,;-2,6.4,;-1.72,5.24,;1.62,2.45,;.29,1.68,;.29,.13,;1.62,-.64,;2.96,.13,;4.43,-.35,;5.35,.91,;6.88,.91,;7.65,-.43,;8.84,-1.41,;7.95,-2.9,;8.13,-4.22,;6.95,-3.24,;7.86,-1.65,;8.89,-5.56,;8.1,-6.88,;8.86,-8.21,;10.4,-8.23,;11.17,-6.9,;12.69,-6.6,;12.87,-5.08,;11.48,-4.44,;10.43,-5.56,;4.43,2.16,;2.96,1.68,)|
O=C(NC1CN2CCC1CC2)c1cccc2nc(CN3CCN(CC3)c3ccc4OCOc4c3)[nH]c12 |TLB:2:3:9.10:7.6,(2.94,4.77,;1.62,4,;.28,4.75,;-1.06,3.98,;-.97,2.56,;-2.25,3.39,;-1.72,5.24,;-2,6.4,;-2.3,4.79,;-3.86,4.36,;-3.87,2.95,;1.62,2.45,;.29,1.68,;.29,.13,;1.62,-.64,;2.96,.13,;4.43,-.35,;5.35,.91,;6.88,.91,;7.65,-.43,;7.85,-1.65,;6.95,-3.24,;8.13,-4.22,;7.95,-2.9,;8.84,-1.41,;8.89,-5.55,;8.1,-6.88,;8.86,-8.21,;10.4,-8.23,;11.43,-9.38,;12.83,-8.76,;12.69,-7.23,;11.17,-6.9,;10.43,-5.55,;4.43,2.16,;2.96,1.68,)|
COc1cccc2[C@H](CCCN3CCN(CC3)C3CCCCC3)CCCc12
C(CC1CCCc2ccccc12)CN1CCN(CC1)C1CCCCC1
C(CCC1CCCc2ccccc12)CCN1CCN(CC1)C1CCCCC1
Oc1ccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc2c1
C(CN1CCN(CC1)C1CCCCC1)Cc1cccc2ccccc12
C(CCN1CCN(CC1)C1CCCCC1)CCc1cccc2ccccc12
Oc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
C(CCN1CCN(CC1)C1CCCCC1)CC1CCCc2ccccc12
COc1ccc2CCCC(CCCN3CCN(CC3)C3CCCCC3)c2c1
COc1cccc2C(CCCCCN3CCN(CC3)C3CCCCC3)CCCc12
COc1ccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc2c1
COc1cccc2C(CCN3CCN(CC3)C3CCCCC3)CCCc12
COc1cccc2C(CN3CCN(CC3)C3CCCCC3)CCCc12
COc1cccc2C(CCCCN3CCN(CC3)C3CCCCC3)CCCc12
COc1cccc2C(CCCCCCN3CCN(CC3)C3CCCCC3)CCCc12
C(Cc1ccccc1)N1CCCCC1
COc1cccc2C(CCCc12)N1CCN(CC1)C1CCCCC1
C(CCc1cccc2ccccc12)CN1CCN(CC1)C1CCCCC1
COc1cccc2c1CCC[C@@H]2CCCN3CCN(CC3)C4CCCCC4
COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
COc1cccc2c(CCCN3CCN(CC3)C3CCCCC3)cccc12
COc1cccc(OC)c1-c1cccc2C[C@H](CCc12)N(C)C |wD:16.22,(2.58,2.38,;1.26,1.59,;-.09,2.35,;-.11,3.87,;-1.44,4.65,;-2.77,3.85,;-2.75,2.31,;-4.09,1.52,;-4.07,-.02,;-1.42,1.56,;-1.42,.02,;-2.73,-.76,;-2.73,-2.3,;-1.42,-3.07,;-.09,-2.3,;1.25,-3.07,;2.58,-2.32,;2.58,-.78,;1.25,.02,;-.09,-.76,;4.08,-2.72,;4.29,-4.24,;5.24,-1.69,)|
c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N
CC(=O)Nc1cccc(c1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2 |wU:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
O=C1N([C@@H]2CN3CCC2CC3)C(=O)c2cccc3cccc1c23 |wU:3.2,(2.36,-1.61,;1.51,-.33,;2.21,1.05,;3.75,1.14,;4.59,-.17,;6.13,-.08,;6.81,1.3,;5.97,2.58,;4.43,2.52,;4.83,1.02,;5.83,1.48,;1.38,2.36,;2.05,3.73,;-.18,2.26,;-.99,3.53,;-2.52,3.43,;-3.23,2.08,;-2.39,.82,;-3.1,-.56,;-2.26,-1.87,;-.73,-1.77,;-.02,-.42,;-.87,.89,)|
Nc1ccc2C(=O)N([C@@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |wU:8.7,(4.27,-3.32,;5.81,-3.24,;6.5,-1.87,;8.04,-1.79,;8.86,-3.06,;10.42,-2.96,;11.1,-1.58,;11.26,-4.26,;12.79,-4.18,;13.62,-5.48,;15.16,-5.41,;15.86,-4.02,;15.01,-2.73,;13.47,-2.8,;13.87,-4.3,;14.88,-3.83,;10.54,-5.66,;11.4,-6.94,;9,-5.74,;8.3,-7.09,;6.77,-7.18,;5.93,-5.88,;6.64,-4.5,;8.16,-4.44,)|
Nc1ccc2C(=O)N(C3CN4CCC3CC4)C(=O)c3cccc1c23 |(5.44,-5.69,;6.98,-5.6,;7.67,-4.24,;9.21,-4.16,;10.03,-5.43,;11.59,-5.32,;12.27,-3.95,;12.43,-6.63,;13.97,-6.55,;14.8,-7.85,;16.34,-7.77,;17.03,-6.39,;16.18,-5.1,;14.64,-5.17,;15.04,-6.66,;16.04,-6.2,;11.72,-8.02,;12.57,-9.31,;10.18,-8.11,;9.48,-9.46,;7.95,-9.54,;7.11,-8.25,;7.81,-6.86,;9.34,-6.8,)|
O=C1N(Cc2cccc3cccc1c23)[C@H]1CN2CCC1CC2 |wU:14.16,(9.78,-1.8,;8.99,-3.16,;9.76,-4.49,;8.99,-5.82,;7.44,-5.82,;6.67,-7.16,;5.13,-7.15,;4.36,-5.82,;5.13,-4.49,;4.36,-3.16,;5.13,-1.82,;6.67,-1.82,;7.44,-3.16,;6.67,-4.49,;11.3,-4.48,;11.3,-2.53,;12.98,-1.56,;14.66,-2.53,;14.66,-4.48,;12.98,-5.44,;13.65,-4.07,;13.65,-2.92,)|
CN1CCC(CC1)N1C(=O)c2cccc3cccc(C1=O)c23
O=C1N(Cc2cccc3cccc1c23)[C@@H]1CN2CCC1CC2 |wD:14.16,(9.78,-1.8,;8.99,-3.16,;9.76,-4.49,;8.99,-5.82,;7.44,-5.82,;6.67,-7.16,;5.13,-7.15,;4.36,-5.82,;5.13,-4.49,;4.36,-3.16,;5.13,-1.82,;6.67,-1.82,;7.44,-3.16,;6.67,-4.49,;11.3,-4.48,;11.3,-2.53,;12.98,-1.56,;14.66,-2.53,;14.66,-4.48,;12.98,-5.44,;13.65,-4.07,;13.65,-2.92,)|
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Clc1ccc2C(=O)N(C3CN4CCC3CC4)C(=O)c3cccc1c23 |(4.64,-5.54,;6.18,-5.47,;6.87,-4.11,;8.4,-4.03,;9.22,-5.29,;10.78,-5.2,;11.46,-3.82,;11.62,-6.5,;13.16,-6.41,;13.99,-7.7,;15.52,-7.63,;16.22,-6.25,;15.36,-4.97,;13.83,-5.04,;14.24,-6.53,;15.23,-6.06,;10.91,-7.88,;11.76,-9.17,;9.38,-7.98,;8.66,-9.33,;7.13,-9.41,;6.3,-8.11,;7.01,-6.74,;8.53,-6.67,)|
Clc1ccc2[nH]c(=O)n(C3CN4CCC3CC4)c(=O)c2c1 |(5.27,-4.99,;6.6,-5.75,;6.6,-7.3,;7.93,-8.07,;9.26,-7.3,;10.61,-8.06,;11.93,-7.3,;13.28,-8.06,;11.93,-5.75,;13.28,-4.97,;14.11,-6.27,;15.65,-6.19,;16.36,-4.82,;15.5,-3.53,;13.95,-3.61,;14.35,-5.08,;15.36,-4.6,;10.59,-4.97,;10.59,-3.44,;9.26,-5.75,;7.93,-4.99,)|
Nc1ccc2C(=O)N([C@H]3CN4CCC3CC4)C(=O)c3cccc1c23 |wD:8.7,(4.27,-3.19,;5.81,-3.2,;6.51,-1.84,;8.05,-1.76,;8.86,-3.03,;10.43,-2.92,;11.1,-1.55,;11.27,-4.23,;12.8,-4.15,;13.62,-5.45,;15.16,-5.37,;15.86,-3.99,;15.02,-2.7,;13.48,-2.77,;13.88,-4.27,;14.88,-3.8,;10.54,-5.63,;11.41,-6.91,;9,-5.71,;8.31,-7.06,;6.77,-7.14,;5.93,-5.85,;6.65,-4.46,;8.17,-4.41,)|
Brc1ccc2C(=O)N(C3CN4CCC3CC4)C(=O)c3cccc1c23 |(4.93,-5.21,;6.47,-5.14,;7.18,-3.77,;8.7,-3.69,;9.52,-4.95,;11.09,-4.86,;11.76,-3.48,;11.92,-6.17,;13.47,-6.08,;14.31,-7.37,;15.84,-7.3,;16.54,-5.92,;15.67,-4.63,;14.15,-4.7,;14.55,-6.2,;15.56,-5.73,;11.23,-7.55,;12.09,-8.84,;9.69,-7.65,;8.98,-9,;7.44,-9.09,;6.61,-7.78,;7.32,-6.4,;8.84,-6.33,)|
O=c1[nH]c2ccccc2c(=O)n1C1CN2CCC1CC2 |(11.98,-8.01,;10.63,-7.23,;9.31,-8.01,;7.95,-7.25,;6.63,-8.02,;5.31,-7.25,;5.31,-5.7,;6.63,-4.93,;7.95,-5.7,;9.29,-4.92,;9.29,-3.38,;10.63,-5.69,;11.98,-4.92,;12.82,-6.22,;14.35,-6.14,;15.06,-4.76,;14.2,-3.47,;12.66,-3.54,;13.05,-5.02,;14.06,-4.55,)|
[O-][N+](=O)c1ccc2C(=O)N(C3CN4CCC3CC4)C(=O)c3cccc1c23 |(1.16,-2.48,;1.98,-3.77,;1.29,-5.13,;3.52,-3.7,;4.22,-2.33,;5.76,-2.26,;6.57,-3.51,;8.13,-3.42,;8.8,-2.04,;8.96,-4.71,;10.5,-4.64,;11.34,-5.93,;12.88,-5.85,;12.59,-4.28,;11.58,-4.75,;11.18,-3.26,;12.72,-3.19,;13.57,-4.48,;8.27,-6.11,;9.12,-7.38,;6.73,-6.18,;6.02,-7.54,;4.48,-7.63,;3.66,-6.32,;4.36,-4.94,;5.89,-4.89,)|
O=C1N([C@H]2CN3CCC2CC3)C(=O)c2cccc3cccc1c23 |wD:3.2,(9.94,-6.84,;9.08,-5.56,;9.79,-4.16,;11.33,-4.09,;12.15,-5.37,;13.69,-5.3,;14.38,-3.93,;13.53,-2.64,;11.99,-2.71,;12.41,-4.2,;13.41,-3.73,;8.94,-2.87,;9.63,-1.49,;7.39,-2.96,;6.57,-1.7,;5.04,-1.78,;4.35,-3.15,;5.17,-4.41,;4.48,-5.79,;5.31,-7.08,;6.85,-7,;7.55,-5.65,;6.7,-4.34,)|
COc1ccccc1C(=O)N[C@H]1CN2CCC1CC2 |wD:11.11,(-.72,-3.37,;.61,-4.13,;.63,-5.67,;-.7,-6.45,;-.7,-7.99,;.63,-8.76,;1.97,-7.99,;1.97,-6.44,;3.3,-5.67,;3.29,-4.13,;4.63,-6.42,;5.96,-5.65,;7.29,-6.42,;8.62,-5.65,;8.62,-4.11,;7.29,-3.34,;5.95,-4.11,;6.7,-5.44,;7.8,-4.35,)|
CN1C2CCC1CC(C2)N1C(=O)c2cccc3cccc(C1=O)c23 |THB:9:7:1:3.4|
O=C(N[C@H]1CN2CCC1CC2)c1cccc2ccccc12 |wD:3.2,(5.68,-6.17,;5.7,-7.71,;7.04,-8.46,;8.37,-7.69,;9.7,-8.46,;11.03,-7.69,;10.21,-6.38,;9.12,-7.48,;8.35,-6.15,;9.69,-5.38,;11.03,-6.15,;4.37,-8.48,;4.37,-10.03,;3.02,-10.8,;1.69,-10.03,;1.69,-8.49,;.37,-7.72,;.36,-6.2,;1.69,-5.42,;3.02,-6.19,;3.02,-7.72,)|
O=C(N[C@@H]1CN2CCC1CC2)c1ccccc1 |wU:3.2,(2.43,.06,;2.46,-1.48,;3.79,-2.24,;5.12,-1.47,;6.45,-2.24,;7.78,-1.47,;7.78,.07,;6.45,.84,;5.09,.07,;5.86,-1.26,;6.96,-.16,;1.13,-2.25,;-.23,-1.48,;-1.56,-2.26,;-1.56,-3.8,;-.23,-4.57,;1.13,-3.8,)|
COc1ccc2ccccc2c1C(=O)NC1CN2CCC1CC2 |(10.6,-11.62,;10.6,-10.08,;9.27,-9.31,;7.93,-10.08,;6.59,-9.31,;6.59,-7.76,;5.27,-7,;5.26,-5.47,;6.58,-4.68,;7.91,-5.46,;7.93,-6.99,;9.27,-7.75,;10.6,-6.98,;10.59,-5.43,;11.93,-7.72,;13.27,-6.97,;14.6,-7.72,;15.93,-6.97,;15.93,-5.42,;14.6,-4.65,;13.26,-5.42,;14.01,-6.76,;15.11,-5.66,)|
COc1ccccc1C(=O)N[C@@H]1CN2CCC1CC2 |wU:11.11,(-.72,-3.37,;.61,-4.13,;.63,-5.67,;-.7,-6.45,;-.7,-7.99,;.63,-8.76,;1.97,-7.99,;1.97,-6.44,;3.3,-5.67,;3.29,-4.13,;4.63,-6.42,;5.96,-5.65,;7.29,-6.42,;8.62,-5.65,;8.62,-4.11,;7.29,-3.34,;5.95,-4.11,;6.7,-5.44,;7.8,-4.35,)|
O=C1N([C@@H]2CN3CCC2CC3)C(=O)c2c1ccc1ccccc21 |wU:3.2,(10.6,-8.64,;9.46,-7.61,;9.62,-6.06,;10.95,-5.29,;12.28,-6.06,;13.62,-5.29,;13.62,-3.75,;12.28,-2.98,;10.93,-3.75,;11.7,-5.08,;12.79,-3.98,;8.19,-5.43,;7.86,-3.94,;7.18,-6.6,;7.95,-7.94,;7.19,-9.24,;5.67,-9.27,;4.89,-7.94,;3.35,-7.94,;2.58,-6.63,;3.35,-5.29,;4.89,-5.29,;5.64,-6.6,)|
Nc1ccc2cccc3C(=O)N(C4CN5CCC4CC5)C(=O)c1c23 |(5.72,-7.54,;4.39,-6.77,;3.04,-7.54,;1.71,-6.77,;1.71,-5.23,;.38,-4.46,;.38,-2.92,;1.71,-2.15,;3.04,-2.92,;4.37,-2.15,;4.37,-.61,;5.72,-2.92,;7.05,-2.15,;8.38,-2.92,;9.71,-2.15,;9.71,-.61,;8.38,.16,;7.03,-.61,;7.8,-1.94,;8.89,-.85,;5.72,-4.46,;7.05,-5.23,;4.37,-5.23,;3.04,-4.46,)|
O=C1N([C@H]2CN3CCC2CC3)C(=O)c2c1ccc1ccccc21 |wD:3.2,(10.6,-8.64,;9.46,-7.61,;9.62,-6.06,;10.95,-5.29,;12.28,-6.06,;13.62,-5.29,;13.62,-3.75,;12.28,-2.98,;10.93,-3.75,;11.7,-5.08,;12.79,-3.98,;8.19,-5.43,;7.86,-3.94,;7.18,-6.6,;7.95,-7.94,;7.19,-9.24,;5.67,-9.27,;4.89,-7.94,;3.35,-7.94,;2.58,-6.63,;3.35,-5.29,;4.89,-5.29,;5.64,-6.6,)|
O=C(N[C@H]1CN2CCC1CC2)c1ccccc1 |wD:3.2,(2.43,.06,;2.46,-1.48,;3.79,-2.24,;5.12,-1.47,;6.45,-2.24,;7.78,-1.47,;7.78,.07,;6.45,.84,;5.09,.07,;5.86,-1.26,;6.96,-.16,;1.13,-2.25,;-.23,-1.48,;-1.56,-2.26,;-1.56,-3.8,;-.23,-4.57,;1.13,-3.8,)|
CCCOc1ccccc1C(=O)N[C@@H]1CN2CCC1CC2 |wU:13.13,(1.24,-2.67,;2.57,-3.44,;2.57,-4.98,;3.9,-5.74,;3.92,-7.28,;2.59,-8.06,;2.59,-9.6,;3.92,-10.37,;5.26,-9.6,;5.26,-8.05,;6.59,-7.28,;6.58,-5.74,;7.92,-8.03,;9.25,-7.26,;10.58,-8.03,;11.91,-7.26,;11.91,-5.72,;10.58,-4.95,;9.24,-5.72,;9.99,-7.05,;11.09,-5.96,)|
CCOc1ccccc1C(=O)N[C@H]1CN2CCC1CC2 |wD:12.12,(1.29,-2.64,;1.29,-4.18,;2.62,-4.95,;2.62,-6.49,;1.29,-7.26,;1.29,-8.8,;2.62,-9.57,;3.97,-8.8,;3.97,-7.26,;5.3,-6.49,;5.28,-4.95,;6.63,-7.24,;7.96,-6.47,;9.29,-7.24,;10.62,-6.47,;10.62,-4.93,;9.29,-4.16,;7.94,-4.93,;8.71,-6.26,;9.81,-5.16,)|
CCOc1ccccc1C(=O)N[C@@H]1CN2CCC1CC2 |wU:12.12,(1.29,-2.64,;1.29,-4.18,;2.62,-4.95,;2.62,-6.49,;1.29,-7.26,;1.29,-8.8,;2.62,-9.57,;3.97,-8.8,;3.97,-7.26,;5.3,-6.49,;5.28,-4.95,;6.63,-7.24,;7.96,-6.47,;9.29,-7.24,;10.62,-6.47,;10.62,-4.93,;9.29,-4.16,;7.94,-4.93,;8.71,-6.26,;9.81,-5.16,)|
COc1cc(N)c(Cl)cc1C(=O)O[C@H]1CN2CCC1CC2 |wD:13.13,(5.68,-9.92,;5.68,-8.38,;4.35,-7.61,;3.01,-8.38,;1.68,-7.61,;.33,-8.38,;1.68,-6.07,;.35,-5.3,;3.01,-5.3,;4.35,-6.07,;5.68,-5.3,;5.67,-3.76,;7.01,-6.04,;8.34,-5.28,;9.67,-6.04,;11,-5.28,;11,-3.74,;9.67,-2.97,;8.33,-3.74,;9.08,-5.07,;10.18,-3.97,)|
CCCOc1ccccc1C(=O)N[C@H]1CN2CCC1CC2 |wD:13.13,(1.24,-2.67,;2.57,-3.44,;2.57,-4.98,;3.9,-5.74,;3.92,-7.28,;2.59,-8.06,;2.59,-9.6,;3.92,-10.37,;5.26,-9.6,;5.26,-8.05,;6.59,-7.28,;6.58,-5.74,;7.92,-8.03,;9.25,-7.26,;10.58,-8.03,;11.91,-7.26,;11.91,-5.72,;10.58,-4.95,;9.24,-5.72,;9.99,-7.05,;11.09,-5.96,)|
COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1CN2CCC1CC2 |wU:13.13,(5.68,-9.92,;5.68,-8.38,;4.35,-7.61,;3.01,-8.38,;1.68,-7.61,;.33,-8.38,;1.68,-6.07,;.35,-5.3,;3.01,-5.3,;4.35,-6.07,;5.68,-5.3,;5.67,-3.76,;7.01,-6.04,;8.34,-5.28,;9.67,-6.04,;11,-5.28,;11,-3.74,;9.67,-2.97,;8.33,-3.74,;9.08,-5.07,;10.18,-3.97,)|
O=C(N[C@@H]1CN2CCC1CC2)c1cccc2ccccc12 |wU:3.2,(5.68,-6.17,;5.7,-7.71,;7.04,-8.46,;8.37,-7.69,;9.7,-8.46,;11.03,-7.69,;10.21,-6.38,;9.12,-7.48,;8.35,-6.15,;9.69,-5.38,;11.03,-6.15,;4.37,-8.48,;4.37,-10.03,;3.02,-10.8,;1.69,-10.03,;1.69,-8.49,;.37,-7.72,;.36,-6.2,;1.69,-5.42,;3.02,-6.19,;3.02,-7.72,)|
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
CCN1CCC(CC1)OC(=O)c1cc(Cl)c(N)cc1OC
COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC(C1)N2C |TLB:12:13:20:16.17|
CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
COc1cc(N)c(Cl)cc1C(=O)OC1CCN(C)CC1
COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
COc1cc(N)c(Cl)cc1C(=O)NCC12CC3CN(CC3C1)C2 |TLB:17:18:21:16.15,THB:17:16:21:18.19.22,(-.07,-20.11,;-.07,-18.57,;-1.4,-17.81,;-2.73,-18.58,;-4.06,-17.81,;-5.41,-18.58,;-4.06,-16.26,;-5.39,-15.5,;-2.73,-15.49,;-1.4,-16.26,;-.07,-15.48,;-.09,-13.94,;1.27,-16.25,;2.6,-15.48,;3.93,-16.25,;5.18,-17.23,;5.49,-18.81,;6.09,-17.5,;5.41,-16.32,;3.59,-17.27,;2.99,-18.58,;2.62,-16.99,;4.91,-14.71,)|
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1 |r|
C1CN2CCC1C(C2)Oc1ccc2ccccc2n1 |(21.3,-6.16,;22.64,-5.39,;23.97,-6.18,;22.81,-7.7,;22.05,-6.37,;21.29,-7.7,;22.61,-8.47,;23.97,-7.72,;22.59,-10.02,;21.25,-10.79,;21.25,-12.33,;19.91,-13.1,;18.57,-12.35,;17.24,-13.1,;15.91,-12.33,;15.91,-10.79,;17.24,-10.02,;18.57,-10.79,;19.91,-10.02,)|
CN1C2CCC1CC(C2)Oc1ccc2ccccc2n1 |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)Oc1nc2ccccc2s1 |THB:9:7:1:3.4|
O=C(N[C@H]1CN2CCC1C2)c1cnn2ccccc12
CN1C2CCCC1CC(C2)NC(=O)c1cnn2ncccc12 |THB:10:8:1:3.5.4|
CN1C2CCC1CC(C2)NC(=O)c1c(C)nn2ncccc12 |THB:9:7:1:3.4|
CN1C2CCCC1CC(C2)NC(=O)c1c(C)nn2ncccc12 |THB:10:8:1:3.5.4|
CN1C2CCC1CC(C2)NC(=O)c1c(C)nn2ccccc12 |THB:9:7:1:3.4|
O=C(N[C@@H]1CN2CCC1C2)c1cnn2ccccc12
CN1C2CCCC1CC(C2)NC(=O)c1cnn2ccccc12 |THB:10:8:1:3.5.4|
CN1C2CCCC1CC(C2)NC(=O)c1c(C)nn2ccccc12 |THB:10:8:1:3.5.4|
O=C(NC1CN2CCC1CC2)c1cnn2ccccc12 |(8.14,-7.49,;9.17,-8.64,;10.66,-8.32,;11.87,-9.29,;11.88,-10.83,;13.22,-11.59,;14.54,-10.8,;14.53,-9.27,;13.18,-8.51,;13.95,-9.83,;12.46,-10.24,;8.7,-10.1,;9.59,-11.34,;8.7,-12.6,;7.23,-12.13,;5.88,-12.9,;4.56,-12.13,;4.56,-10.59,;5.88,-9.82,;7.23,-10.59,)|
CN1C2CCC1CC(C2)NC(=O)c1cnn2ccccc12 |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)c1cnn2ccccc12 |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1cnn2ncccc12 |THB:9:7:1:3.4|
Nc1ccc2C(=O)N([C@@H]3C[N+]4(CCl)CCC3CC4)C(=O)c3cccc1c23 |r,wU:8.7,(1.8,-11.08,;3.13,-10.3,;3.12,-8.75,;4.45,-7.98,;5.78,-8.74,;7.11,-7.96,;7.09,-6.43,;8.44,-8.73,;9.77,-7.96,;11.11,-8.73,;12.44,-7.96,;13.55,-9.03,;15.03,-8.61,;11.61,-6.65,;10.52,-7.75,;9.76,-6.41,;11.09,-5.64,;12.44,-6.41,;8.45,-10.27,;9.8,-11.04,;7.12,-11.06,;7.12,-12.59,;5.78,-13.36,;4.44,-12.59,;4.45,-11.04,;5.78,-10.27,)|
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[N+]2(CCl)CCC1CC2 |r,wD:13.13,(5.37,-10.09,;5.37,-8.55,;4.02,-7.78,;2.69,-8.55,;1.36,-7.78,;.02,-8.55,;1.36,-6.23,;.03,-5.47,;2.69,-5.46,;4.02,-6.23,;5.35,-5.44,;5.35,-3.9,;6.7,-6.21,;8.03,-5.44,;9.36,-6.21,;10.69,-5.44,;11.79,-6.52,;13.28,-6.09,;10.69,-3.9,;9.34,-3.13,;8.01,-3.9,;8.77,-5.23,;9.85,-4.14,)|
Nc1ccc2C(=O)N([C@H]3C[N+]4(CCl)CCC3CC4)C(=O)c3cccc1c23 |r,wD:8.7,(1.8,-11.08,;3.13,-10.3,;3.12,-8.75,;4.45,-7.98,;5.78,-8.74,;7.11,-7.96,;7.09,-6.43,;8.44,-8.73,;9.77,-7.96,;11.11,-8.73,;12.44,-7.96,;13.55,-9.03,;15.03,-8.61,;11.61,-6.65,;10.52,-7.75,;9.76,-6.41,;11.09,-5.64,;12.44,-6.41,;8.45,-10.27,;9.8,-11.04,;7.12,-11.06,;7.12,-12.59,;5.78,-13.36,;4.44,-12.59,;4.45,-11.04,;5.78,-10.27,)|
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[N+]2(CCl)CCC1CC2 |r,wU:13.13,(5.37,-10.09,;5.37,-8.55,;4.02,-7.78,;2.69,-8.55,;1.36,-7.78,;.02,-8.55,;1.36,-6.23,;.03,-5.47,;2.69,-5.46,;4.02,-6.23,;5.35,-5.44,;5.35,-3.9,;6.7,-6.21,;8.03,-5.44,;9.36,-6.21,;10.69,-5.44,;11.79,-6.52,;13.28,-6.09,;10.69,-3.9,;9.34,-3.13,;8.01,-3.9,;8.77,-5.23,;9.85,-4.14,)|
Nc1cc2OCCOCCN3CCC(CC3)NC(=O)c2cc1Cl |(-1.23,-5.96,;.1,-5.19,;1.43,-5.96,;2.77,-5.19,;4.1,-5.96,;4.1,-7.49,;5.33,-8.36,;7.24,-7.78,;8.8,-8.71,;10.27,-7.82,;10.27,-5.68,;9.34,-4.92,;8.29,-2.86,;6.75,-2.86,;7.89,-3.75,;8.59,-5.56,;5.43,-3.63,;4.08,-2.87,;4.08,-1.33,;2.77,-3.64,;1.43,-2.87,;.1,-3.65,;-1.23,-2.88,)|
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(C)CC1
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1 |TLB:12:13:20:16.17|
[H]C12CCC([H])(CC(C1)NC(=O)c1cc(Cl)c(N)cc1OC)N2C
CN1CCC(CC1)OC(=O)c1cccc2nc[nH]c12
CN1CCC(CC1)NC(=O)c1cccc2nc[nH]c12
CN1C2CCCC1CC(C2)OC(=O)c1cccc2nc[nH]c12 |THB:10:8:1:3.5.4|
Clc1cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc2c1 |THB:6:7:13.14:11.10,(-1.03,-3.27,;.07,-4.38,;1.41,-3.61,;2.74,-4.39,;4.08,-3.62,;4.09,-2.08,;5.41,-4.39,;6.75,-3.64,;7.8,-4.64,;7.25,-2.85,;8.5,-1.48,;7.53,-.47,;6.32,-1.82,;5.26,-1.62,;5.91,-2.57,;2.74,-5.93,;3.88,-6.97,;3.25,-8.38,;1.71,-8.22,;1.4,-6.7,;.07,-5.91,)|
Clc1cc(C(=O)OC2CN3CCC2CC3)c2nc[nH]c2c1 |THB:6:7:13.14:11.10,(5.6,-10.41,;6.94,-11.18,;8.27,-10.41,;9.61,-11.2,;10.95,-10.44,;10.95,-8.9,;12.28,-11.21,;13.61,-10.44,;14.66,-11.44,;14.12,-9.66,;15.36,-8.29,;14.4,-7.28,;13.19,-8.62,;12.12,-8.41,;12.77,-9.39,;9.6,-12.74,;10.74,-13.77,;10.11,-15.19,;8.57,-15.03,;8.27,-13.51,;6.94,-12.72,)|
O=C(OC1CN2CCC1CC2)c1cccc2nc[nH]c12 |THB:2:3:9.10:7.6,(10.95,-8.9,;10.95,-10.44,;12.28,-11.21,;13.61,-10.44,;14.66,-11.44,;14.13,-9.66,;15.36,-8.29,;14.41,-7.28,;13.19,-8.62,;12.12,-8.41,;12.77,-9.39,;9.61,-11.2,;8.27,-10.42,;6.94,-11.19,;6.94,-12.73,;8.27,-13.51,;8.57,-15.03,;10.11,-15.19,;10.74,-13.78,;9.6,-12.74,)|
CN1C2CCCC1CC(C2)OC(=O)c1cc(Cl)cc2[nH]cnc12 |THB:10:8:1:3.5.4|
CN1C2CCCC1CC(C2)NC(=O)c1cc(Cl)cc2nc[nH]c12 |THB:10:8:1:3.5.4|
O=C(NC1CN2CCC1CC2)c1cccc2nc[nH]c12 |THB:2:3:9.10:7.6,(4.09,-2.08,;4.08,-3.62,;5.41,-4.39,;6.75,-3.64,;7.8,-4.64,;7.25,-2.85,;8.5,-1.48,;7.53,-.47,;6.32,-1.82,;5.26,-1.62,;5.91,-2.57,;2.74,-4.39,;1.41,-3.61,;.07,-4.38,;.07,-5.91,;1.4,-6.7,;1.71,-8.22,;3.25,-8.38,;3.88,-6.97,;2.74,-5.93,)|
CN1CCC(CC1)NC(=O)c1cc(Cl)cc2nc[nH]c12
CN1C2CCCC1CC(C2)NC(=O)c1cccc2nc[nH]c12 |THB:10:8:1:3.5.4|
Clc1cc2CCOc2c(c1)C(=O)N[C@@H]1CN2CCC1CC2 |wU:13.14,(6.36,-10.16,;7.71,-9.4,;9.02,-10.2,;10.36,-9.5,;11.82,-10.04,;12.78,-8.83,;11.92,-7.54,;10.43,-7.96,;9.13,-7.14,;7.77,-7.85,;9.2,-5.61,;7.9,-4.79,;10.56,-4.88,;10.61,-3.34,;11.99,-2.64,;12.06,-1.08,;10.75,-.26,;9.38,-.98,;9.31,-2.54,;10.13,-1.35,;10.77,-1.99,)|
CCCC[N+]12CCC(CC1)[C@H](C2)NC(=O)c1cc(Cl)c(N)c2CCOc12 |wD:10.13,(15.06,.2,;13.73,.93,;12.42,.18,;11.12,.89,;9.81,.14,;8.52,.95,;7.13,.23,;7.06,-1.31,;7.89,-.15,;8.53,-.78,;8.38,-2.13,;9.74,-1.4,;8.32,-3.67,;6.96,-4.4,;5.64,-3.58,;6.9,-5.94,;5.53,-6.65,;5.46,-8.21,;4.13,-8.96,;6.76,-9.01,;6.72,-10.57,;8.13,-8.3,;9.58,-8.84,;10.54,-7.63,;9.67,-6.34,;8.18,-6.76,)|
Nc1ccc(C(=O)N[C@@H]2CN3CCC2CC3)c2OCCc12 |wU:8.7,(8.1,-10.51,;8.16,-8.97,;6.86,-8.17,;6.92,-6.62,;8.26,-5.93,;8.33,-4.39,;7.05,-3.56,;9.7,-3.66,;9.74,-2.13,;11.11,-1.42,;11.18,.11,;9.9,.95,;8.53,.22,;8.47,-1.32,;9.27,-.14,;9.9,-.78,;9.58,-6.73,;11.06,-6.32,;11.91,-7.6,;10.95,-8.81,;9.51,-8.28,)|
Clc1cc2CCOc2c(c1)C(=O)N[C@H]1CN2CCC1CC2 |wD:13.14,(6.37,-10.17,;7.7,-9.41,;9.02,-10.21,;10.37,-9.5,;11.82,-10.05,;12.78,-8.84,;11.91,-7.55,;10.43,-7.97,;9.14,-7.15,;7.77,-7.86,;9.21,-5.61,;7.89,-4.79,;10.56,-4.88,;10.62,-3.34,;12,-2.64,;12.07,-1.08,;10.76,-.26,;9.37,-.98,;9.31,-2.54,;10.14,-1.35,;10.78,-1.99,)|
Nc1ccc(C(=O)N[C@H]2CN3CCC2CC3)c2OCCc12 |wD:8.7,(8.09,-10.5,;8.15,-8.96,;6.84,-8.16,;6.91,-6.61,;8.27,-5.92,;8.33,-4.38,;7.04,-3.56,;9.69,-3.65,;9.75,-2.13,;11.12,-1.42,;11.18,.11,;9.88,.95,;8.5,.22,;8.43,-1.32,;9.25,-.14,;9.91,-.78,;9.56,-6.73,;11.03,-6.32,;11.9,-7.59,;10.94,-8.8,;9.5,-8.27,)|
O=C(N[C@H]1CN2CCC1CC2)c1cccc2CCOc12 |wD:3.2,(7.01,-4.9,;8.31,-5.72,;9.68,-5,;9.73,-3.44,;11.11,-2.75,;11.17,-1.2,;9.87,-.37,;8.49,-1.1,;8.43,-2.64,;9.25,-1.45,;9.89,-2.11,;8.25,-7.26,;6.89,-7.97,;6.82,-9.53,;8.13,-10.33,;9.48,-9.62,;10.92,-10.16,;11.9,-8.95,;11.03,-7.65,;9.55,-8.08,)|
CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3CCOc23)CC1
Nc1c2CCOc2c(cc1Cl)C(=O)OCCN1CCCCC1
O=C(N[C@@H]1CN2CCC1CC2)c1cccc2CCOc12 |wU:3.2,(7,-4.89,;8.29,-5.71,;9.67,-4.99,;9.7,-3.44,;11.08,-2.74,;11.15,-1.2,;9.86,-.37,;8.49,-1.1,;8.42,-2.64,;9.22,-1.45,;9.86,-2.1,;8.23,-7.25,;6.86,-7.96,;6.82,-9.51,;8.12,-10.31,;9.47,-9.6,;10.91,-10.15,;11.87,-8.93,;11.02,-7.64,;9.54,-8.07,)|
Nc1c2CCOc2c(cc1Cl)C(=O)NCCN1CCCCC1
Nc1c2CCOc2c(cc1Cl)C(=O)O[C@@H]1CN2CCC1CC2 |wU:14.15,(8.93,-10.5,;8.98,-8.96,;10.32,-8.27,;11.77,-8.8,;12.73,-7.59,;11.87,-6.32,;10.39,-6.73,;9.09,-5.92,;7.74,-6.61,;7.68,-8.16,;6.34,-8.93,;9.16,-4.38,;7.86,-3.56,;10.52,-3.65,;10.57,-2.13,;11.94,-1.42,;12.01,.11,;10.73,-.78,;10.09,-.14,;9.28,-1.32,;9.34,.22,;10.71,.95,)|
Nc1c2CCOc2c(cc1Cl)C(=O)OCCCN1CCCCC1
Nc1c2CCOc2c(cc1Cl)C(=O)NCCCN1CCCCC1
Nc1c2CCOc2c(cc1Cl)C(=O)O[C@H]1CN2CCC1CC2 |wD:14.15,(8.96,-10.53,;9.01,-8.99,;10.36,-8.28,;11.81,-8.8,;12.77,-7.61,;11.91,-6.31,;10.42,-6.74,;9.12,-5.92,;7.77,-6.61,;7.71,-8.19,;6.36,-8.93,;9.19,-4.37,;7.89,-3.56,;10.55,-3.66,;10.6,-2.11,;11.98,-1.42,;12.05,.13,;10.76,-.78,;10.12,-.14,;9.3,-1.31,;9.37,.24,;10.74,.95,)|
CCCC[N+]12CCC(CC1)[C@@H](C2)NC(=O)c1cc(Cl)c(N)c2CCOc12 |wU:10.13,(15.06,.2,;13.73,.93,;12.42,.18,;11.12,.89,;9.81,.14,;8.52,.95,;7.13,.23,;7.06,-1.31,;7.89,-.15,;8.53,-.78,;8.38,-2.13,;9.74,-1.4,;8.32,-3.67,;6.96,-4.4,;5.64,-3.58,;6.9,-5.94,;5.53,-6.65,;5.46,-8.21,;4.13,-8.96,;6.76,-9.01,;6.72,-10.57,;8.13,-8.3,;9.58,-8.84,;10.54,-7.63,;9.67,-6.34,;8.18,-6.76,)|
CCCCN1CCC(CNC(=O)c2cc(Cl)c(N)c3CCOc23)CC1
Nc1c2CCOc2c(cc1Cl)C(=O)N[C@@H]1CN2CCC1CC2 |wU:14.15,(8.93,-10.5,;8.98,-8.96,;10.32,-8.27,;11.77,-8.8,;12.73,-7.59,;11.87,-6.32,;10.39,-6.73,;9.09,-5.92,;7.74,-6.61,;7.68,-8.16,;6.34,-8.93,;9.16,-4.38,;7.86,-3.56,;10.52,-3.65,;10.57,-2.13,;11.94,-1.42,;12.01,.11,;10.73,-.78,;10.09,-.14,;9.28,-1.32,;9.34,.22,;10.71,.95,)|
Nc1c2CCOc2c(cc1Cl)C(=O)N[C@H]1CN2CCC1CC2 |wD:14.15,(8.91,-10.5,;8.98,-8.96,;10.32,-8.27,;11.76,-8.8,;12.71,-7.59,;11.85,-6.32,;10.38,-6.73,;9.09,-5.92,;7.73,-6.61,;7.66,-8.16,;6.34,-8.93,;9.16,-4.38,;7.86,-3.56,;10.51,-3.65,;10.57,-2.13,;11.94,-1.42,;12.01,.11,;10.73,-.78,;10.09,-.14,;9.27,-1.32,;9.32,.22,;10.7,.95,)|
CCN1CCCC[C@@H](C1)NC(=O)c1cc(Cl)c(N)cc1OC |r|
CCN1CCN(C)C[C@@H](C1)NC(=O)c1cc(Cl)c(N)cc1OC |r|
CCN1CCCC[C@@H](C1)NC(=O)c1cc(Cl)c(NC)cc1OC |r|
CCCN1CCCCC(C1)NC(=O)c1cc(Cl)c(N)cc1OC
COc1cc(N)c(Cl)cc1C(=O)NC1CCCCN(C1)C(C)C
COc1cc(N)c(Cl)cc1C(=O)NC1CCCCN(C)C1
CCN1CCCCC(C1)NC(=O)c1cc(Cl)c(NC)cc1OC
c1ccc2c(c1)NC(=O)N2CCCN3CCC(CC3)N4c5ccc(cc5NC4=O)Cl
COc1cc(N)c(Cl)cc1C(=O)NC1CN(C)CCN(C)C1
CCN1CCN(C)CC(C1)NC(=O)c1cc(Cl)c(NC)cc1OC
CCCN1CCN(C)CC(C1)NC(=O)c1cc(Cl)c(N)cc1OC
CCNc1cc(OC)c(cc1Cl)C(=O)NC1CCCCN(CC)C1
CCN1CCN(C)CC(C1)NC(=O)c1cc(Cl)c(N)cc1OC
CCN1CCCC[C@H](C1)NC(=O)c1cc(Cl)c(N)cc1OC |r|
CCN1CCCC[C@H](C1)NC(=O)c1cc(Cl)c(NC)cc1OC |r|
CCNc1cc(OC)c(cc1Cl)C(=O)NC1CN(C)CCN(CC)C1
CCN1CCN(C)C[C@@H](C1)NC(=O)c1cc(Cl)c(NC)cc1OC |r|
CCN1CCCCC(C1)NC(=O)c1cc(Cl)c(N)cc1OC
CCN1CCN(C)C[C@H](C1)NC(=O)c1cc(Cl)c(N)cc1OC |r|
COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1CN2C |TLB:12:13:20.19:17.16,21:20:13.14:17.16|
COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1N(C)C2 |TLB:20:19:13.14:17.16,THB:12:13:19.21:17.16|
COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1CN2C |TLB:21:20:13.14:17.16,12:13:20.19:17.16|
COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1N(C)C2 |TLB:20:19:13.14:17.16,THB:12:13:19.21:17.16|
Cc1nc[nH]c1Cc1nc(cs1)-c1c[nH]c2ccccc12
Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1
Cc1ncc(Cc2nc(cs2)-c2ccccc2)[nH]1
NC(=N)NCc1nc(cs1)-c1c[nH]c2ccccc12
C(c1cnc[nH]1)c1nc(cs1)-c1ccccc1
C(c1cnc[nH]1)c1nc(cs1)-c1c[nH]c2ccccc12
Cc1nccn1Cc1nc(cs1)-c1c[nH]c2ccccc12
Cc1[nH]c2ccc(O)cc2c1CCN
CN1C2CCC1CC(C2)NC(=O)c1[nH]nc2ccccc12 |TLB:0:1:7.6.8:3.4,THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1n(C)nc2ccccc12 |TLB:0:1:7.6.8:3.4,THB:9:7:1:3.4|
O=C(OC1CN2CCC1CC2)n1c2ccccc2[nH]c1=O |THB:2:3:7.6:9.10,(4.68,-13,;5.62,-14.22,;7.14,-14.01,;8.27,-12.95,;9.04,-11.73,;10.74,-10.96,;10.47,-9.2,;9.51,-10.16,;9.91,-12.09,;11.5,-13.04,;12.3,-11.89,;5.04,-15.64,;3.57,-16.12,;2.24,-15.37,;.91,-16.14,;.91,-17.68,;2.24,-18.45,;3.57,-17.68,;5.06,-18.14,;5.97,-16.89,;7.51,-16.89,)|
CCn1c2ccccc2n(C(=O)OC2CC3CCC(C2)N3C)c1=O |TLB:12:13:20:16.17|
CN1C2CCC1CC(C2)OC(=O)n1c2c(C)cccc2[nH]c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)n1c2cccc(C)c2[nH]c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)n1c2ccc(Cl)cc2[nH]c1=O |THB:9:7:1:3.4|
CC1CC(CC(C)N1C)OC(=O)n1c2ccccc2[nH]c1=O
CN1C2CCC1CC(C2)OC(=O)n1c2ccccc2[nH]c1=O |TLB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)n1c2ccccc2n(C)c1=O |THB:9:7:1:3.4|
CN1CC2CCC1CC2OC(=O)n1c2ccccc2[nH]c1=O |TLB:0:1:8.7:4.5,THB:9:8:1.2:4.5|
CN(C1CC2CCCC(C1)N2C)C(=O)n1c2ccccc2[nH]c1=O |TLB:1:2:10:5.7.6|
O=C(OC1CCNCC1)n1c2ccccc2[nH]c1=O
CN1C2CCC1C(C2)OC(=O)n1c2ccccc2[nH]c1=O |THB:8:6:1:4.3|
CN1C2CCCC1CC(C2)NC(=O)n1c2ccccc2n(C)c1=O |THB:10:8:1:3.5.4|
O=C(NC1CN2CCC1CC2)n1c2ccccc2[nH]c1=O |THB:2:3:7.6:9.10,(2.42,-9.19,;3.37,-10.41,;4.89,-10.18,;6.01,-9.14,;6.78,-7.92,;8.5,-7.15,;8.22,-5.37,;7.26,-6.33,;7.67,-8.26,;9.25,-9.22,;10.05,-8.08,;2.77,-11.82,;1.29,-12.32,;-.02,-11.56,;-1.35,-12.33,;-1.35,-13.87,;-.02,-14.64,;1.32,-13.87,;2.8,-14.34,;3.7,-13.07,;5.24,-13.07,)|
CN1C2CCCC1CC(C2)NC(=O)n1c2ccccc2[nH]c1=O |TLB:10:8:1:3.5.4|
CN1C2CCC1CC(C2)NC(=O)n1c2ccccc2[nH]c1=O |TLB:9:7:1:3.4|
CCn1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:12:13:20:16.17|
CN1C2CCCC1CC(C2)OC(=O)n1c2ccccc2[nH]c1=O |THB:10:8:1:3.5.4|
CN1C2CCC1CC(C2)NC(=O)n1c2ccccc2[nH]c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)n1c2cc(ccc2[nH]c1=O)C(C)=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)n1c2ccc(cc2[nH]c1=O)C(F)(F)F |THB:9:7:1:3.4|
CN1C2CCCC1CC(C2)NC(=O)n1c2ccccc2[nH]c1=O |THB:10:8:1:3.5.4|
CN1CCC(CC1)OC(=O)n1c2ccccc2[nH]c1=O
CCN1C2CCC1CC(C2)OC(=O)n1c2ccccc2[nH]c1=O |THB:10:8:2:4.5|
CN1C2CCC1CC(C2)OC(=O)n1c2cc(F)ccc2[nH]c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)n1c2cc(C)c(C)cc2[nH]c1=O |THB:9:7:1:3.4|
O=C(OC1CC2CCC(C1)N2Cc1ccccc1)n1c2ccccc2[nH]c1=O |TLB:2:3:10:6.7|
CN1C2CCC1CC(C2)NC(=O)n1c2ccccc2n(C)c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)n1c2ccccc2[nH]c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)n1c2ccc(F)cc2[nH]c1=O |THB:9:7:1:3.4|
COc1ccc2n(C(=O)OC3CC4CCC(C3)N4C)c(=O)[nH]c2c1 |TLB:9:10:17:13.14|
CN1C2CCC1CC(C2)OC(=O)n1c2ccc(C)cc2[nH]c1=O |THB:9:7:1:3.4|
O=C(NC1CCN2CCCC1C2)n1c2ccccc2[nH]c1=O |TLB:2:3:11:7.9.8|
O=C(NC1CC2CCC(C1)N2Cc1ccccc1)n1c2ccccc2[nH]c1=O |TLB:2:3:10:6.7|
CN1C2CCCC1CC(C2)OC(=O)n1c2ccccc2[nH]c1=O |TLB:10:8:1:3.5.4|
C[N+]1(C)C2CCC1CC(C2)OC(=O)n1c2ccccc2[nH]c1=O |THB:10:8:1:4.5|
COc1ccc2[nH]c(=O)n(C(=O)OC3CC4CCC(C3)N4C)c2c1 |TLB:12:13:20:16.17|
CN1CCC(CC1)NC(=O)n1c2ccccc2[nH]c1=O
O=C(OC12CCN(CC1)CC2)n1c2ccccc2[nH]c1=O
CCCCn1c2ccccc2c(C(=O)OC2CC3CCC(C2)N3C)c(CC)c1=O |TLB:14:15:22:18.19|
CCCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:9:10:17:13.14|
CCCCn1c2ccccc2c(C(=O)NC2CC3CCC(C2)N3C)c(CC)c1=O |TLB:14:15:22:18.19|
CC(C)Oc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:9:10:17:13.14|
CN1C2CCC1CC(C2)OC(=O)c1cc(=O)n(-c2ccccc2)c2ccccc12 |THB:9:7:1:3.4|
CC(C)n1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:16:17:24:20.21|
CN1C2CCC1CC(C2)OC(=O)c1cc(=O)n(C)c2ccccc12 |THB:9:7:1:3.4|
CCCCOc1cc(C(=O)NC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:10:11:18:14.15|
CCCCn1c2ccccc2c(cc1=O)C(=O)NC1CC2CCC(C1)N2C |TLB:17:18:25:21.22|
CC(C)CCn1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:18:19:26:22.23|
CCCn1c2ccccc2c(cc1=O)C(=O)NC1CC2CCC(C1)N2C |TLB:16:17:24:20.21|
CCCCCCn1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:19:20:27:23.24|
CCCn1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:16:17:24:20.21|
CCCCn1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:17:18:25:21.22|
CC(C)Oc1cc(C(=O)NC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:9:10:17:13.14|
CN1C2CCC1CC(C2)OC(=O)c1cc(=O)[nH]c2ccccc12 |THB:9:7:1:3.4|
CCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:8:9:16:12.13|
CCCCCn1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:18:19:26:22.23|
CN1C2CCC1CC(C2)NC(=O)c1cc(=O)n(C)c2ccccc12 |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1cc(=O)[nH]c2ccccc12 |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)c1ccnc2ccccc12 |THB:9:7:1:3.4|
CCCOc1cc(C(=O)NC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:9:10:17:13.14|
CCCCN1C(=O)CC(C(=O)OC2CC3CCC(C2)N3C)c2ccccc12 |TLB:11:12:19:15.16|
CN1C2CCC1CC(C2)NC(=O)c1ccnc2ccccc12 |THB:9:7:1:3.4|
CCCCn1c2ccc(C)cc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:18:19:26:22.23|
CCCCCCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:12:13:20:16.17|
CCn1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:15:16:23:19.20|
CC(C)COc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:10:11:18:14.15|
CC(C)Cn1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:17:18:25:21.22|
CCCCCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:11:12:19:15.16|
COc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:7:8:15:11.12|
CN1C2CCC1CC(C2)OC(=O)c1cc(=O)n(Cc2ccccc2)c2ccccc12 |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1cc(=O)n(-c2ccccc2)c2ccccc12 |THB:9:7:1:3.4|
CCCCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:10:11:18:14.15|
CCC(C)Oc1c(cc(Cl)cc1C(=O)NC1CN2CCC1CC2)C1CCCCC1 |(9.13,-5.17,;8.18,-5.01,;7.85,-4.11,;8.31,-3.27,;6.58,-4.11,;5.23,-3.35,;3.93,-4.14,;2.57,-3.35,;2.57,-1.81,;1.24,-1.03,;3.91,-1.03,;5.23,-1.79,;6.02,-.61,;5.51,.79,;7.67,-.72,;8.65,.66,;10.18,.85,;10.81,2.23,;9.61,2.53,;9,1.57,;7.73,1.9,;8.36,3.32,;9.9,3.5,;3.93,-5.68,;2.58,-6.44,;2.6,-7.97,;3.93,-8.76,;5.26,-7.97,;5.26,-6.43,)|
Brc1cc2CCCCOc2c(c1)C(=O)NC1CN2CCC1CC2 |(3.81,-7.51,;5.15,-6.74,;6.48,-7.51,;7.82,-6.74,;9.03,-7.7,;10.52,-7.35,;11.18,-5.96,;10.52,-4.59,;9.03,-4.24,;7.82,-5.2,;6.48,-4.43,;5.15,-5.2,;6.48,-2.88,;5.15,-2.11,;7.82,-2.11,;7.82,-.57,;9.21,.13,;9.29,1.65,;8,2.52,;6.62,1.82,;6.53,.27,;7.84,.39,;8.07,1.5,)|
Nc1c(Cl)cc2CCCCOc2c1C(=O)NC1CN2CCC1CC2 |(4.17,-2.82,;5.51,-3.6,;5.51,-5.14,;4.17,-5.91,;6.86,-5.92,;8.2,-5.13,;9.11,-6.03,;10.6,-5.78,;11.31,-4.39,;10.64,-2.94,;9.16,-2.66,;8.18,-3.59,;6.85,-2.82,;6.85,-1.28,;5.51,-.52,;8.18,-.51,;8.18,1.03,;9.56,1.72,;9.65,3.25,;8.45,3.09,;8.21,1.99,;6.89,1.87,;7,3.41,;8.36,4.11,)|
Clc1cc2CCCCOc2c(c1)C(=O)NC1CN2CCC1CC2 |(3.81,-7.51,;5.15,-6.74,;6.48,-7.51,;7.82,-6.74,;9.03,-7.7,;10.52,-7.35,;11.18,-5.96,;10.52,-4.59,;9.03,-4.24,;7.82,-5.2,;6.48,-4.43,;5.15,-5.2,;6.48,-2.88,;5.15,-2.11,;7.82,-2.11,;7.82,-.57,;9.21,.13,;9.29,1.65,;8,2.52,;6.62,1.82,;6.53,.27,;7.84,.39,;8.07,1.5,)|
Clc1cc2CCCCOc2c(c1)C(=O)NC1CCN2CCCC1C2
Clc1cc2CC3(CCCCC3)Oc2c(c1)C(=O)N[C@H]1CN2CCC1CC2 |wD:18.20,(5.27,-4.79,;6.6,-5.56,;6.6,-7.11,;7.93,-7.88,;8.26,-9.38,;9.8,-9.54,;9.03,-10.87,;9.8,-12.21,;11.35,-12.21,;12.12,-10.87,;11.35,-9.52,;10.41,-8.14,;9.27,-7.11,;9.27,-5.55,;7.93,-4.79,;10.6,-4.77,;10.04,-3.34,;12.12,-5,;13.08,-3.79,;14.6,-4.1,;15.63,-2.95,;15.14,-1.5,;13.64,-1.18,;12.61,-2.34,;13.71,-3.05,;14.57,-2.32,)|
Clc1cc2CC3(CCCCC3)Oc2c(c1)C(=O)NC1CN2CCC1CC2 |(5.27,-4.79,;6.6,-5.56,;6.6,-7.11,;7.93,-7.88,;8.26,-9.38,;9.8,-9.54,;9.03,-10.87,;9.8,-12.21,;11.35,-12.21,;12.12,-10.87,;11.35,-9.52,;10.41,-8.14,;9.27,-7.11,;9.27,-5.55,;7.93,-4.79,;10.6,-4.77,;10.04,-3.34,;12.12,-5,;13.08,-3.79,;14.6,-4.1,;15.63,-2.95,;15.14,-1.5,;13.64,-1.18,;12.61,-2.34,;13.71,-3.05,;14.57,-2.32,)|
Clc1cc2CCCCCOc2c(c1)C(=O)NC1CN2CCC1CC2 |(3.8,-7.5,;5.14,-6.73,;6.47,-7.5,;7.8,-6.73,;8.9,-7.82,;10.45,-7.82,;11.55,-6.73,;11.55,-5.19,;10.46,-4.09,;8.91,-4.08,;7.8,-5.18,;6.47,-4.42,;5.14,-5.19,;6.47,-2.88,;5.14,-2.11,;7.8,-2.11,;7.8,-.57,;9.19,.13,;9.27,1.65,;7.99,2.51,;6.61,1.81,;6.52,.27,;7.82,.39,;8.06,1.49,)|
O=C(NC1CN2CCC1CC2)c1cccc2CCCCOc12 |(5.15,-2.11,;6.48,-2.88,;7.82,-2.11,;7.82,-.57,;9.21,.13,;9.29,1.65,;8.07,1.5,;7.84,.39,;6.53,.27,;6.62,1.82,;8,2.52,;6.48,-4.43,;5.15,-5.2,;5.15,-6.74,;6.48,-7.51,;7.82,-6.74,;9.03,-7.7,;10.52,-7.35,;11.18,-5.96,;10.52,-4.59,;9.03,-4.24,;7.82,-5.2,)|
COc1c(cc(Cl)cc1C(=O)NC1CN2CCC1CC2)C1CCCCC1 |(13.13,-7.36,;11.79,-8.15,;10.46,-7.38,;9.14,-8.16,;7.78,-7.38,;7.78,-5.84,;6.45,-5.07,;9.13,-5.07,;10.46,-5.82,;11.79,-5.05,;11.19,-3.63,;13.32,-5.24,;14.25,-4.02,;15.77,-4.3,;16.77,-3.14,;16.26,-1.68,;14.74,-1.39,;13.74,-2.57,;14.85,-3.27,;15.7,-2.53,;9.14,-9.7,;10.49,-10.45,;10.49,-12,;9.14,-12.77,;7.81,-12,;7.81,-10.47,)|
CN1CC2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12 |THB:0:1:8.7.9:5.4,10:8:1.2:5.4|
COc1ccc(Cl)cc1C(=O)NC1CN2CCC1CC2 |(11.79,-11.86,;11.78,-10.32,;10.45,-9.55,;9.13,-10.32,;7.78,-9.55,;7.78,-8.01,;6.45,-7.24,;9.12,-7.24,;10.45,-8,;11.78,-7.22,;11.55,-5.7,;13.21,-7.78,;14.42,-6.81,;15.83,-7.45,;17.06,-6.56,;16.19,-5.72,;15.17,-6.24,;14.26,-5.28,;15.52,-4.39,;16.92,-5.02,)|
Clc1cc2CC3(CCCCC3)Oc2c(c1)C(=O)N[C@@H]1CN2CCC1CC2 |wU:18.20,(5.27,-4.79,;6.6,-5.56,;6.6,-7.11,;7.93,-7.88,;8.26,-9.38,;9.8,-9.54,;9.03,-10.87,;9.8,-12.21,;11.35,-12.21,;12.12,-10.87,;11.35,-9.52,;10.41,-8.14,;9.27,-7.11,;9.27,-5.55,;7.93,-4.79,;10.6,-4.77,;10.04,-3.34,;12.12,-5,;13.08,-3.79,;14.6,-4.1,;15.63,-2.95,;15.14,-1.5,;13.64,-1.18,;12.61,-2.34,;13.71,-3.05,;14.57,-2.32,)|
CC1(C)CCCc2cc(Cl)cc(C(=O)NC3CN4CCC3CC4)c2O1 |(13.36,-9.45,;12.03,-10.23,;12.42,-11.72,;11.13,-11.54,;9.56,-11.63,;8.61,-10.46,;8.93,-9.22,;7.58,-8.45,;7.58,-6.91,;6.25,-6.13,;8.92,-6.13,;10.25,-6.9,;11.58,-6.13,;11.04,-4.68,;13.1,-6.37,;14.08,-5.19,;15.6,-5.53,;16.65,-4.4,;15.6,-3.75,;14.71,-4.45,;13.63,-3.72,;14.68,-2.58,;16.19,-2.92,;10.25,-8.45,;11.54,-8.81,)|
COc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
O=C(NC1CCN2CCCC12)c1ccccc1
COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN2CCC[C@H]12
COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
CCOc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCC1C2 |TLB:12:13:20:18.17|
CC(C)n1c2ccccc2n(C(=O)CC2CC3CCC(C2)N3C)c1=O |TLB:13:14:21:17.18,THB:22:21:14.20.15:17.18|
COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
CCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
[H]C12CN3C[C@]1(NC(=O)c1cc(Cl)c(N)cc1OC)C2CC3 |r|
C=CCN1CCN(CC1)c1nc2ccccc2nc1C#N
CCCN1CCN(CC1)c1nc2ccccc2nc1C#N
N#Cc1nc2ccccc2nc1N1CCNCC1
CCN1CCN(CC1)c1nc2ccccc2nc1C#N
[H][C@]12CCC[C@]([H])(C[C@H](C1)NC(=O)c1nn(C)c3ccccc13)N2C |r,TLB:24:23:8.9.7:2.4.3|
CN1C2CCC1CC(C2)NC(=O)c1cnc2ccccc2c1O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1cnc2nc(C)ccc2c1O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)c1cnc2nc(C)ccc2c1O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1c(O)c2ccccc2[nH]c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1cnc2ccccc2c1Cl |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1cnc2ccccc2c1N |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)c1c(C)nc2ccccc2c1O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1cnc2ccccc2c1 |THB:9:7:1:3.4|
CCCCn1c2ncccc2c(O)c(C(=O)OC2CC3CCC(C2)N3C)c1=O |TLB:16:17:24:20.21|
CCCCn1c2ccccc2c(O)c(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:16:17:24:20.21|
CCCCn1c2ccccc2c(O)c(C(=O)OC2CC3CCC(C2)N3C)c1=O |TLB:16:17:24:20.21|
CN1C2CCCC1CC(C2)NC(=O)c1cnc2ccccc2c1O |THB:10:8:1:3.5.4|
CN1C2CCC1CC(C2)NC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1c(C)nc2ccccc2c1O |THB:9:7:1:3.4|
CCCCn1c2ncccc2c(O)c(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:16:17:24:20.21|
CN1C2CCC1CC(C2)OC(=O)c1cnc2ccccc2c1O |THB:9:7:1:3.4|
Oc1c(cnc2ccccc12)C(=O)NC1CCN2CCCC1C2 |TLB:13:14:22:18.20.19|
CN1C2CCC1CC(C2)OC(=O)c1cnc2ccccc2c1 |THB:9:7:1:3.4|
COc1ccccc1N1CCN(CC1)c1nc2ccccc2o1
C(N1CCN(CC1)c1nc2ccccc2s1)c1ccc2OCOc2c1
Oc1ccccc1N1CCN(CC1)c1nc2ccccc2o1
C(N1CCN(CC1)c1nc2ccccc2o1)c1ccccc1
CCOc1ccccc1N1CCN(CC1)c1nc2ccccc2s1
C(N1CCN(CC1)c1nc2ccccc2s1)c1ccccc1
COc1ccccc1N1CCN(CC1)c1nc2ccccc2s1
C(N1CCN(CC1)c1nc2ccccc2o1)c1ccc2OCOc2c1
Oc1ccccc1N1CCN(CC1)c1nc2ccccc2s1
Clc1cccc(c1)N1CCN(CC1)c1nc2ccccc2s1
CN1C2CCCC1CC(C2)N1CCN(C1=O)c1cccc(Cl)c1 |THB:10:8:1:3.5.4|
CN1C2CCC1CC(C2)N1CCN(C1=O)c1cccc(Cl)c1 |THB:9:7:1:3.4|
COc1cccc(c1)N1CCN(C2CN3CCC2CC3)C1=O |THB:11:12:16.15:18.19,(3.63,-17.88,;3.63,-19.42,;4.95,-20.19,;4.95,-21.73,;6.27,-22.5,;7.61,-21.73,;7.61,-20.19,;6.27,-19.42,;8.95,-19.41,;10.34,-20.03,;11.37,-18.88,;10.6,-17.55,;11.23,-16.14,;11.43,-14.71,;12.71,-13.33,;12.27,-12.33,;11.84,-13.42,;12.38,-14.67,;14.21,-14.93,;14.5,-13.55,;9.09,-17.88,;7.94,-16.85,)|
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1cc(Cl)cc(Cl)c1
CN1C2CCC1CC(C2)N1CCN(C1=O)c1ccccc1 |THB:9:7:1:3.4|
Cc1c(CN2CCN(C2=O)c2ccccc2)[nH+]cn1C
CC[n+]1c[nH]c(C)c1CN1CCN(C1=O)c1ccccc1
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1cccc(Cl)c1
O=C1N(Cc2c[nH]c[nH+]2)CCN1c1ccccc1
COc1cccc(c1)N1CCN(Cc2[nH+]c[nH]c2C)C1=O
CSc1cccc(c1)N1CCN(C2CN3CCC2CC3)C1=O |THB:11:12:16.15:18.19,(.04,-13.57,;.04,-15.11,;1.38,-15.88,;1.38,-17.43,;2.71,-18.2,;4.05,-17.43,;4.05,-15.88,;2.71,-15.1,;5.38,-15.08,;6.78,-15.71,;7.81,-14.57,;7.04,-13.22,;7.65,-11.8,;7.87,-10.39,;9.14,-9.01,;8.69,-8.01,;8.27,-9.11,;8.82,-10.36,;10.65,-10.6,;10.94,-9.23,;5.53,-13.56,;4.37,-12.53,)|
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1ccc(Cl)cc1
[O-][N+](=O)c1cccc(c1)N1CCN(C2CN3CCC2CC3)C1=O |TLB:12:13:17.16:19.20,(.04,-13.55,;.04,-15.09,;-1.28,-15.87,;1.38,-15.86,;1.38,-17.41,;2.71,-18.18,;4.05,-17.41,;4.05,-15.86,;2.71,-15.09,;5.37,-15.07,;6.77,-15.7,;7.8,-14.55,;7.03,-13.21,;7.64,-11.79,;7.87,-10.38,;9.13,-9,;10.93,-9.22,;10.64,-10.59,;8.81,-10.35,;8.26,-9.1,;8.68,-8,;5.52,-13.55,;4.37,-12.52,)|
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1ccccc1
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1cc(C)cc(C)c1
COc1ccc(Cl)cc1N1CCN(C2CC3CCCC(C2)N3C)C1=O |TLB:12:13:21:16.18.17|
CN1C2CCCC1CC(C2)N1CCN(C1=O)c1ccccc1 |THB:10:8:1:3.5.4|
CSc1cccc(c1)N1CCN(Cc2[nH+]c[nH]c2C)C1=O
CN1C2CCC1CC(C2)NC(=O)N1CC(C)(C)c2ccccc12 |THB:9:7:1:3.4|
CCn1c[nH+]c(CN2CCN(C2=O)c2ccccc2)c1C
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1cccc(Br)c1
O=C1N(CCN1c1cccc(c1)C#N)C1CN2CCC1CC2 |THB:2:14:18.17:20.21,(4.37,-12.53,;5.53,-13.56,;7.04,-13.22,;7.81,-14.57,;6.78,-15.72,;5.38,-15.08,;4.05,-15.88,;4.05,-17.43,;2.71,-18.2,;1.38,-17.43,;1.38,-15.88,;2.71,-15.1,;.04,-15.12,;-1.31,-14.34,;7.65,-11.81,;7.87,-10.39,;9.14,-9.01,;8.69,-8.01,;8.27,-9.11,;8.82,-10.36,;10.65,-10.61,;10.94,-9.23,)|
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1ccccc1Cl
COc1ccc(Cl)cc1N1CCN(C2CC3CCC(C2)N3C)C1=O |TLB:12:13:20:16.17|
Cc1[nH]c[n+](C)c1CN1CCN(C1=O)c1ccccc1
O=C1N(CCN1c1ccccc1)C1CN2CCC1CC2 |THB:2:12:16.15:18.19,(4.37,-12.53,;5.53,-13.56,;7.04,-13.22,;7.81,-14.57,;6.78,-15.71,;5.38,-15.08,;4.05,-15.88,;4.05,-17.43,;2.71,-18.2,;1.38,-17.43,;1.38,-15.88,;2.71,-15.1,;7.65,-11.8,;7.87,-10.39,;9.14,-9.01,;8.69,-8.01,;8.27,-9.11,;8.82,-10.36,;10.65,-10.6,;10.94,-9.23,)|
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1cccc(c1)C#N
Clc1ccc(cc1)N1CCN(C2CN3CCC2CC3)C1=O |THB:10:11:15.14:17.18,(.04,-18.2,;1.38,-17.43,;2.71,-18.2,;4.05,-17.43,;4.05,-15.87,;2.71,-15.1,;1.38,-15.87,;5.38,-15.08,;6.78,-15.71,;7.81,-14.57,;7.04,-13.22,;7.65,-11.8,;7.87,-10.39,;9.14,-9.01,;8.69,-8.01,;8.27,-9.1,;8.81,-10.36,;10.65,-10.6,;10.94,-9.23,;5.53,-13.56,;4.37,-12.53,)|
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1cccc(C)c1
FC(F)(F)c1cccc(c1)N1CCN(C2CN3CCC2CC3)C1=O |THB:13:14:18.17:20.21,(-1.17,-14.36,;.04,-15.05,;-.21,-13.46,;-1.46,-15.63,;1.38,-15.82,;1.38,-17.37,;2.7,-18.14,;4.04,-17.37,;4.04,-15.82,;2.7,-15.05,;5.36,-15.03,;6.76,-15.66,;7.78,-14.52,;7.01,-13.17,;7.62,-11.77,;7.85,-10.36,;9.11,-8.98,;8.66,-7.99,;8.24,-9.07,;8.79,-10.32,;10.61,-10.57,;10.9,-9.2,;5.51,-13.52,;4.36,-12.49,)|
COc1ccc(Cl)cc1N1CCN(C2CN3CCC2CC3)C1=O |THB:12:13:17.16:19.20,(4.94,-17.11,;6.27,-17.88,;6.27,-19.42,;4.95,-20.19,;4.95,-21.73,;6.27,-22.5,;6.27,-24.04,;7.61,-21.73,;7.61,-20.19,;8.95,-19.41,;10.34,-20.03,;11.37,-18.88,;10.6,-17.55,;11.23,-16.14,;11.43,-14.71,;12.71,-13.33,;12.27,-12.33,;11.84,-13.42,;12.38,-14.67,;14.21,-14.93,;14.5,-13.55,;9.09,-17.88,;7.94,-16.85,)|
Clc1cccc(c1)N1CCN(C2CN3CCC2CC3)C1=O |THB:10:11:15.14:17.18,(3.63,-19.42,;4.95,-20.19,;4.95,-21.73,;6.27,-22.5,;7.61,-21.73,;7.61,-20.19,;6.27,-19.42,;8.95,-19.41,;10.34,-20.03,;11.37,-18.88,;10.6,-17.55,;11.23,-16.14,;11.43,-14.71,;12.71,-13.33,;12.27,-12.33,;11.84,-13.42,;12.38,-14.67,;14.21,-14.93,;14.5,-13.55,;9.09,-17.88,;7.94,-16.85,)|
Brc1cccc(c1)N1CCN(C2CN3CCC2CC3)C1=O |TLB:10:11:15.14:17.18,(7,-9.48,;8.35,-10.25,;8.35,-11.79,;9.67,-12.56,;11.02,-11.79,;11.02,-10.25,;9.67,-9.48,;12.33,-9.44,;13.74,-10.08,;14.77,-8.93,;14,-7.58,;14.61,-6.17,;14.83,-4.76,;16.08,-3.38,;17.88,-3.6,;17.59,-4.98,;15.76,-4.73,;15.22,-3.48,;15.64,-2.38,;12.49,-7.94,;11.34,-6.91,)|
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1cccc(F)c1
Cc1[nH]c[nH+]c1CN1CCN(C1=O)c1cccc(c1)C(F)(F)F
Cc1cccc(c1)N1CCN(C2CN3CCC2CC3)C1=O |THB:10:11:15.14:17.18,(3.63,-19.42,;4.95,-20.19,;4.95,-21.73,;6.27,-22.5,;7.61,-21.73,;7.61,-20.19,;6.27,-19.42,;8.95,-19.41,;10.34,-20.03,;11.37,-18.88,;10.6,-17.55,;11.23,-16.14,;11.43,-14.71,;12.71,-13.33,;12.27,-12.33,;11.84,-13.42,;12.38,-14.67,;14.21,-14.93,;14.5,-13.55,;9.09,-17.88,;7.94,-16.85,)|
Cc1[nH+]c[nH]c1CN1CCN(C1=O)c1cccc(c1)[N+]([O-])=O
Clc1cc(Cl)cc(c1)N1CCN(C2CN3CCC2CC3)C1=O |THB:11:12:16.15:18.19,(.04,-15.11,;1.38,-15.88,;1.38,-17.43,;2.71,-18.2,;2.71,-19.74,;4.05,-17.43,;4.05,-15.88,;2.71,-15.1,;5.38,-15.08,;6.78,-15.71,;7.81,-14.57,;7.04,-13.22,;7.65,-11.8,;7.87,-10.39,;9.14,-9.01,;8.69,-8.01,;8.27,-9.11,;8.82,-10.36,;10.65,-10.6,;10.94,-9.23,;5.53,-13.56,;4.37,-12.53,)|
[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@H](CNS(=O)(=O)N(C)C)CN2C |r|
CN1CCN(CC1)c1nc2c(F)cccc2n2cccc12
Fc1ccc2c(c1)nc(N1CCN(CC=C)CC1)c1cccn21
CN1CCN(CC1)c1nc2ccccc2n2cccc12
CN1CCN(CC1)c1cnc2ccccc2n1
CCCN1CCN(CC1)c1nc2ccccc2n2cccc12
Fc1ccc2c(c1)nc(N1CCNCC1)c1cccn21
CCCN1CCN(CC1)c1nc2cc(F)ccc2n2cccc12
Fc1cccc2nc(N3CCN(CC=C)CC3)c3cccn3c12
CCCN1CCN(CC1)c1nc2cccc(F)c2n2cccc12
CCN1CCN(CC1)c1nc2ccccc2n2cccc12
Fc1cccc2nc(N3CCNCC3)c3cccn3c12
C=CCN1CCN(CC1)c1nc2ccccc2n2cccc12
CN1CCN(CC1)c1nc2cccc(F)c2n2cccc12
COc1cc(N)c(Cl)cc1C(=O)OCCN1CC(C)CC(C)C1
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(C)C1
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(O)C1
CN1CCCN(CC1)c1nc2cc(Cl)cc(C)c2o1
Cn1cc(-c2noc(n2)C2CN3CCC2CC3)c2ccccc12 |TLB:7:9:13.12:15.16,(12.88,-12.88,;12.86,-11.36,;14.15,-10.61,;14.15,-9.1,;15.23,-8.03,;15.22,-6.52,;17.81,-6.52,;17.81,-8.01,;16.53,-8.78,;19.22,-8.8,;19.22,-10.41,;20.52,-11.16,;21.34,-9.77,;19.78,-9.35,;20.6,-7.97,;22.01,-8.78,;22.01,-10.39,;11.53,-9.11,;10.22,-8.34,;8.91,-9.11,;8.91,-10.63,;10.22,-11.4,;11.55,-10.63,)|
CN1CCN(CC1)c1nncc2ccccc12
CN1CCN(CC1)c1ccc(nn1)-c1ccccc1
CN1CCN(CC1)c1cc(cnn1)-c1ccccc1
CN1CCN(CC1)c1nnc(-c2ccccc2)c2ccccc12
CCCN(CCC)C1CCc2cccc(O)c2C1
C1CCc2c(C1)c(nc1ccccc21)N1CCOCC1
CN1CCN(CC1)c1nc2ccccc2c2ccccc12
C(N1CCN(CC1)c1nc2ccccc2c2CCCCc12)c1ccccc1
CN1CCN(CC1)c1ccc-2c(CCc3ccccc-23)n1
CN1CCN(CC1)c1ccc2CCCCc2n1
CN1CCN(CC1)c1cccc(n1)C12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |TLB:20:15:22:21.19.18,20:19:22:14.15.16|
[O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1
CN1CCN(CC1)c1ccc2ccccc2n1
CN1CCN(CC1)c1ccc2CCCc3ccccc3-c2n1
CCN1CCN(CC1)c1nc2ccccc2c2CCCCc12
C[N+]1(C)CCN(CC1)c1nc2ccccc2c2CCCCc12
CN1CCN(CC1)c1nc2CCCCc2c2CCCCc12
CN1CCN(CC1)c1cccc(Cl)n1
CN1CCCN(CC1)c1nc2ccccc2c2CCCCc12
CN1CCN(CC1)c1ccc2CCC3CCCCC3c2n1
CN1CCN(CC1)c1nc2ccccc2c2C3CCC(C3)Cc12
CN1CCN(CC1)c1ccc2Cc3ccccc3-c2n1
CN1CCN(CC1)c1ccccn1
CN1CCN(CC1)c1ccc2ccc3ccccc3c2n1
CN1CCN(CC1)c1cccc(I)n1
CN1CCN(CC1)c1ccc2CCc3ccccc3-c2n1
CC(C)n1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:13:14:21:17.18|
CC(C)n1c2ccccc2n(C(=O)NCCN2CCN(CCCOc3ccc(F)cc3)CC2)c1=O
CN1CCN(CCNC(=O)n2c3ccccc3[nH]c2=O)CC1
CCCN1CCN(CCNC(=O)n2c3ccccc3n(C(C)C)c2=O)CC1
CC(C)n1c2cc(N)c(F)cc2n(C(=O)NCCN2CCN(C)CC2)c1=O
CCCN1CCN(CCNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1
CCCN1CCN(CCNC(=O)n2c3ccccc3n(CC)c2=O)CC1
CCCn1c2ccccc2n(C(=O)NCCN2CCN(C)CC2)c1=O
CC(C)n1c2c(C)cccc2n(C(=O)NCCN2CCN(C)CC2)c1=O
CN1CCN(CNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1
CN1CCN(CCNC(=O)n2c3ccccc3n(CCc3ccccc3)c2=O)CC1
CCCC[N+]1(C)CCN(CCNC(=O)n2c3ccccc3n(C(C)C)c2=O)CC1
CC(C)N1CCN(CCNC(=O)n2c3ccccc3n(C(C)C)c2=O)CC1
CCCCn1c2ccccc2n(C(=O)NCCN2CCN(C)CC2)c1=O
COc1ccc2n(C(C)C)c(=O)n(C(=O)NCCN3CCN(C)CC3)c2c1
CN1CCN(CCNC(=O)n2c3ccccc3n(C)c2=O)CC1
CC(C)n1c2ccccc2n(C(=O)NN2CCN(C)CC2)c1=O
CCN1CCN(CCNC(=O)n2c3ccccc3n(C(C)C)c2=O)CC1
CC(C)n1c2ccc(F)cc2n(C(=O)NCCN2CCN(C)CC2)c1=O
CCn1c2ccccc2n(C(=O)NCCN2CCN(C)CC2)c1=O
CCCCN1CCN(CCNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1
CC(C)n1c2ccccc2n(C(=O)NCCN2CC[N+](C)(C)CC2)c1=O
CN1CCN(CCCNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1
CC(C)n1c2ccccc2n(C(=O)NCCN2CCN(Cc3ccc4OCOc4c3)CC2)c1=O
CCCCN1CCN(CCNC(=O)n2c3ccccc3n(CC)c2=O)CC1
CC(C)n1c2ccccc2n(C(=O)NCCN2CCN(C)CC2)c1=O
Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
CN1CCN(CCNC(=O)n2c3ccccc3n(Cc3ccccc3)c2=O)CC1
CCN1CCN(CCNC(=O)n2c3ccccc3n(CC)c2=O)CC1
CC(C)n1c2ccc(Cl)cc2n(C(=O)NCCN2CCN(C)CC2)c1=O
CN1CCN(CCNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1
CC(C)n1c2ccccc2n(C(=O)NCN2CCN(C)CC2)c1=O
CC(C)n1c2ccccc2n(C(=O)NCCCN2CCN(C)CC2)c1=O
CN1CCN(CCNC(=O)n2c3ccccc3n(CC=C)c2=O)CC1
CCn1c2ccccc2n(C(=O)NCCN2CCN(CC2)C(C)C)c1=O
CC(C)n1c2ccccc2n(C(=O)NCCN2CC[N+](C)(CC=C)CC2)c1=O
CC(C)n1c2cc(c(F)cc2n(C(=O)NCCN2CCN(C)CC2)c1=O)[N+]([O-])=O
CC(C)n1c2ccccc2n(C(=O)NCCN2CCN(Cc3ccc(F)cc3)CC2)c1=O
CC(C)N1CCN(CCNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1
CCCCN1CCN(CCNC(=O)n2c3ccccc3n(C(C)C)c2=O)CC1
CN1C2CCC1CC(C2)NC(=O)c1cccc2nc[nH]c12 |TLB:9:7:1:3.4|
CN1C2CCC1CC(C2)OC(=O)c1cccc2nc[nH]c12 |THB:9:7:1:3.4|
CN1C2CCC1CC(C2)NC(=O)c1cc(Cl)cc2nc[nH]c12 |TLB:9:7:1:3.4|
Nc1ccc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12 |(6.54,-9.03,;7.86,-8.27,;7.86,-6.72,;9.2,-5.96,;10.52,-6.72,;11.86,-5.94,;11.83,-4.41,;13.17,-6.7,;14.49,-5.92,;14.47,-7.46,;15.81,-6.68,;14.63,-5.24,;14.7,-4.16,;15.97,-5.53,;17.45,-5.91,;17.29,-7.08,;10.52,-8.27,;11.67,-9.29,;11.05,-10.69,;9.5,-10.56,;9.2,-9.05,)|
Brc1cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc2c1 |(6.12,-5.94,;7.44,-6.75,;8.76,-5.96,;10.11,-6.73,;11.43,-5.94,;11.43,-4.41,;12.77,-6.73,;14.09,-5.94,;14.07,-7.49,;15.41,-6.68,;14.23,-5.24,;14.29,-4.15,;15.57,-5.52,;17.05,-5.91,;16.89,-7.1,;10.11,-8.28,;11.27,-9.32,;10.63,-10.73,;9.09,-10.57,;8.76,-9.06,;7.44,-8.28,)|
Brc1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2[nH]cnc2c1 |wU:7.6,(6.11,-5.96,;7.44,-6.74,;8.76,-5.98,;10.11,-6.74,;11.43,-5.96,;11.43,-4.42,;12.77,-6.72,;14.09,-5.94,;14.07,-7.48,;15.41,-6.7,;14.23,-5.26,;14.29,-4.17,;15.57,-5.54,;17.05,-5.93,;16.89,-7.1,;10.11,-8.29,;11.26,-9.31,;10.63,-10.72,;9.09,-10.59,;8.76,-9.08,;7.44,-8.29,)|
Nc1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12 |(6.56,-9.05,;7.88,-8.3,;7.88,-6.75,;6.56,-5.96,;9.21,-5.98,;10.55,-6.75,;11.88,-5.96,;11.85,-4.43,;13.21,-6.72,;14.54,-5.94,;14.52,-7.49,;15.86,-6.71,;14.68,-5.26,;14.75,-4.17,;16.02,-5.55,;17.51,-5.93,;17.35,-7.1,;10.55,-8.3,;11.71,-9.32,;11.09,-10.73,;9.55,-10.59,;9.23,-9.09,)|
CN1C2CCC1CC(C2)OC(=O)c1cc(Cl)cc2[nH]cnc12 |THB:9:7:1:3.4|
Clc1cc(C(=O)N[C@H]2CN3CCC2CC3)c2[nH]cnc2c1 |wD:7.6,(6.26,-6.07,;7.6,-6.85,;8.93,-6.07,;10.26,-6.82,;11.6,-6.07,;11.57,-4.52,;12.93,-6.82,;14.25,-6.05,;14.25,-7.6,;15.57,-6.8,;14.39,-5.37,;14.46,-4.26,;15.75,-5.65,;17.23,-6.03,;17.07,-7.2,;10.26,-8.38,;11.41,-9.43,;10.8,-10.84,;9.27,-10.68,;8.94,-9.18,;7.6,-8.38,)|
Clc1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2[nH]cnc2c1 |wU:7.6,(6.26,-6.07,;7.6,-6.85,;8.93,-6.07,;10.26,-6.82,;11.6,-6.07,;11.57,-4.52,;12.93,-6.82,;14.25,-6.05,;14.25,-7.6,;15.57,-6.8,;14.39,-5.37,;14.46,-4.26,;15.75,-5.65,;17.23,-6.03,;17.07,-7.2,;10.26,-8.38,;11.41,-9.43,;10.8,-10.84,;9.27,-10.68,;8.94,-9.18,;7.6,-8.38,)|
CCC1CCN(C)C[C@H]1NC(=O)c1cccc2nc[nH]c12
[O-][N+](=O)c1c(Cl)cc(C(=O)N[C@@H]2CN3CCC2CC3)c2[nH]cnc12 |wU:11.10,(5.22,-8.23,;6.54,-9.02,;6.52,-10.56,;7.88,-8.27,;7.88,-6.72,;6.54,-5.94,;9.18,-5.96,;10.53,-6.72,;11.84,-5.94,;11.84,-4.41,;13.19,-6.7,;14.49,-5.92,;14.49,-7.46,;15.81,-6.68,;14.65,-5.24,;14.72,-4.16,;15.99,-5.53,;17.47,-5.91,;17.3,-7.08,;10.53,-8.27,;11.67,-9.29,;11.07,-10.7,;9.53,-10.56,;9.2,-9.06,)|
[O-][N+](=O)c1c(Br)cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12 |(5.24,-8.3,;6.54,-8.93,;6.56,-10.6,;7.9,-8.3,;7.9,-6.75,;6.57,-5.96,;9.23,-5.98,;10.57,-6.75,;11.9,-5.96,;11.88,-4.43,;13.24,-6.72,;14.56,-5.94,;14.54,-7.49,;15.89,-6.71,;14.7,-5.26,;14.77,-4.17,;16.05,-5.55,;17.53,-5.93,;17.37,-7.1,;10.57,-8.3,;11.71,-9.32,;11.11,-10.73,;9.57,-10.59,;9.26,-9.09,)|
[O-][N+](=O)c1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12 |(5.24,-8.26,;6.4,-9.09,;6.56,-10.59,;7.9,-8.3,;7.9,-6.75,;6.57,-5.96,;9.23,-5.98,;10.57,-6.75,;11.9,-5.96,;11.88,-4.43,;13.24,-6.72,;14.56,-5.94,;14.54,-7.49,;15.89,-6.71,;14.7,-5.26,;14.77,-4.17,;16.05,-5.55,;17.53,-5.93,;17.36,-7.1,;10.57,-8.3,;11.71,-9.32,;11.11,-10.73,;9.57,-10.59,;9.26,-9.09,)|
Brc1cc(C(=O)N[C@H]2CN3CCC2CC3)c2[nH]cnc2c1 |wD:7.6,(6.11,-5.96,;7.44,-6.74,;8.76,-5.98,;10.11,-6.74,;11.43,-5.96,;11.43,-4.42,;12.77,-6.72,;14.09,-5.94,;14.07,-7.48,;15.41,-6.7,;14.23,-5.26,;14.29,-4.17,;15.57,-5.54,;17.05,-5.93,;16.89,-7.1,;10.11,-8.29,;11.26,-9.31,;10.63,-10.72,;9.09,-10.59,;8.76,-9.08,;7.44,-8.29,)|
Nc1c(Br)cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12 |(6.56,-9.06,;7.9,-8.29,;7.9,-6.74,;6.56,-5.96,;9.23,-5.98,;10.56,-6.74,;11.89,-5.96,;11.87,-4.42,;13.23,-6.72,;14.55,-5.94,;14.51,-7.48,;15.87,-6.7,;14.67,-5.26,;14.74,-4.17,;16.01,-5.54,;17.5,-5.93,;17.33,-7.1,;10.56,-8.29,;11.7,-9.31,;11.08,-10.72,;9.54,-10.59,;9.23,-9.08,)|
CCC1CCN(C)C[C@@H]1NC(=O)c1cccc2nc[nH]c12
CN1CCN(CC1)c1ccnc2c1ccc1ccccc21
CCCCOCc1c(nc2ccccc2c1-c1ccccc1)N1CCN(C)CC1
CCOC(=O)Cc1c(nc2ccccc2c1-c1ccccc1)N1CCN(C)CC1
CN1CCN(CC1)c1nccc2c1ccc1ccccc21
CCCN(CCC)C(=O)C1=C2C3C(C=CC=C3N=C1N1CCN(C)CC1)c1ccccc21 |c:13,15,18,t:9|
CN1CCN(CC1)c1cc(-c2ccccc2)c2ccccc2n1
CCOC(=O)C1=C2C3C(C=CC=C3N=C1N1CCN(C)CC1)c1ccccc21 |c:9,11,14,t:5|
CN1CCN(CC1)c1cc(-c2ccccc2)c2ccccc2c1
CN1CCN(CC1)c1nc2ccccc2c(c1CCOC1CCCO1)-c1ccccc1F |(19.39,-9.64,;18.06,-8.87,;18.06,-7.32,;16.71,-6.51,;15.38,-7.32,;15.38,-8.87,;16.72,-9.64,;14.04,-6.56,;12.7,-7.35,;11.36,-6.56,;10.01,-7.35,;8.68,-6.58,;8.68,-5.02,;10.01,-4.25,;11.36,-5.02,;12.69,-4.24,;14.02,-5,;15.35,-4.23,;16.7,-4.98,;18.03,-4.21,;19.36,-4.95,;19.54,-6.48,;21.04,-6.79,;21.81,-5.44,;20.76,-4.31,;12.67,-2.71,;14,-1.94,;14,-.4,;12.66,.37,;11.32,-.43,;11.34,-1.96,;10.01,-2.75,)|
CN1CCN(CC1)c1nc2ccccc2c2-c3ccccc3C(=O)c12
CN1CCN(CC1)c1nc2ccccc2c(-c2ccccc2)c1C
CN1CCN(CC1)c1nc2ccccc2c(c1C=C)-c1ccccc1O |(19.39,-9.64,;18.06,-8.87,;16.72,-9.64,;15.38,-8.87,;15.38,-7.32,;16.71,-6.51,;18.06,-7.32,;14.04,-6.56,;12.7,-7.35,;11.36,-6.56,;10.01,-7.35,;8.68,-6.58,;8.68,-5.02,;10.01,-4.25,;11.36,-5.02,;12.69,-4.24,;14.02,-5,;15.35,-4.23,;16.7,-4.98,;12.67,-2.71,;14,-1.94,;14,-.4,;12.66,.37,;11.32,-.43,;11.34,-1.96,;10.01,-2.75,)|
C1CN(CCO1)c1nccc2c1ccc1ccccc21
CN1CCN(CC1)c1nc2CCCCc2c-2c1CSc1ccccc-21
CN1CCN(CC1)c1nccc-2c1CCc1ccccc-21
CCOC(=O)c1c(nc2ccccc2c1-c1ccccc1)N1CCN(C)CC1
CN1CCN(CC1)c1nc2ccccc2c2C3CCCCC3CCc12
CN1CCN(CC1)c1cc2-c3ccccc3-c3cccc(n1)c23
CN1CCN(CC1)c1nc2ccccc2c2-c3ccsc3CCc12
CN1CCN(CC1)c1nc2ccccc2c(c1CCO)-c1ccccc1F |(19.39,-9.64,;18.06,-8.87,;18.06,-7.32,;16.71,-6.51,;15.38,-7.32,;15.38,-8.87,;16.72,-9.64,;14.04,-6.56,;12.7,-7.35,;11.36,-6.56,;10.01,-7.35,;8.68,-6.58,;8.68,-5.02,;10.01,-4.25,;11.36,-5.02,;12.69,-4.24,;14.02,-5,;15.35,-4.23,;16.7,-4.98,;18.03,-4.21,;12.67,-2.71,;14,-1.94,;14,-.4,;12.66,.37,;11.32,-.43,;11.34,-1.96,;10.01,-2.75,)|
CN1CCN(CC1)c1nc2ccccc2c(-c2ccccc2)c1CCO
CN1CCN(CC1)c1nc2ccccc2c(c1COC1CCCO1)-c1ccccc1
CN1CCN(CC1)c1cc(c2ccccc2n1)C12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |THB:22:21:18:25.23.24,22:23:18:26.21.20|
C1CN(CCO1)c1nc2ccccc2c-2c1CCc1ccccc-21
CN1CCN(CC1)c1nc2ccccc2c-2c1CSc1ccccc-21
CN1CCN(CC1)c1nc2ccccc2c(c1CCOC1CCCCO1)-c1ccccc1F |(19.39,-9.64,;18.06,-8.87,;18.06,-7.32,;16.71,-6.51,;15.38,-7.32,;15.38,-8.87,;16.72,-9.64,;14.04,-6.56,;12.7,-7.35,;11.36,-6.56,;10.01,-7.35,;8.68,-6.58,;8.68,-5.02,;10.01,-4.25,;11.36,-5.02,;12.69,-4.24,;14.02,-5,;15.35,-4.23,;16.7,-4.98,;18.03,-4.21,;19.36,-4.95,;20.67,-4.16,;22.02,-4.92,;22.05,-6.46,;20.71,-7.25,;19.36,-6.49,;12.67,-2.71,;14,-1.94,;14,-.4,;12.66,.37,;11.32,-.43,;11.34,-1.96,;10.01,-2.75,)|
CN1CCN(CC1)c1nc2ccccc2c(-c2ccccc2)c1COC(=O)c1ccccc1
CN1CCN(CC1)c1nc2ccccc2c(-c2ccccc2)c1CO
CCCCOC(=O)C1=C2C3C(C=CC=C3N=C1N1CCN(C)CC1)c1ccccc21 |c:11,13,16,t:7|
CN1CCN(CC1)c1nc2ccccc2c(c1CCOC1CCCO1)-c1ccccc1
CCCCOC(=O)c1c(nc2ccccc2c1-c1ccccc1)N1CCN(C)CC1
CN1CCN(CC1)c1nc2CCCCc2c-2c1CCc1ccccc-21
CCN1CCN(CC)CC(C1)NC(=O)c1cc(Br)c(NC)nc1OC
CCN1CCN(C)CC(C1)NC(=O)c1cc(Cl)cc2CCOc12
COc1cc(N)c(Cl)cc1C(=O)NCCN(C)Cc1ccccc1
CNc1nc(OC)c(cc1Cl)C(=O)NC1CN(C)CCN(C)C1
CCN1CCN(C)CC(C1)NC(=O)c1cnc(NC)nc1OC
CCOc1nc(NC)c(Cl)cc1C(=O)NC1CN(C)CCN(CC)C1
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCCC1C2
CCCN1CCN(CC)CC(C1)NC(=O)c1cc(Br)c(NC)nc1OC
CCN1CCN(CC)CC(C1)NC(=O)c1cc(Cl)c(NC)nc1OC
CCCN1CCN(C)CC(C1)NC(=O)c1cc(Br)c(NC)nc1OC
CCN1CCN(C)C[C@H](C1)NC(=O)c1cc(Cl)c(N)c2CCOc12 |r|
CCN1CCN(C)CC(C1)NC(=O)c1cc(Cl)cn2ccnc12
CCN1CCN(C)CC(C1)NC(=O)c1cc(Cl)cc2N(C)C(=O)COc12
CCN1CCN(C)CC(C1)NC(=O)c1[nH]nc2ccccc12
CCOc1nc(NC)c(Br)cc1C(=O)NC1CN(C)CCN(CC)C1
COc1cc(N)c(Cl)cc1C(=O)NC1CN(C)CCN(Cc2ccccc2)C1
CCN1CCN(C)C[C@H](C1)NC(=O)c1cc(Cl)c(OC)nc1NC |r|
CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2 |TLB:14:15:19.20.18:22,13:14:20:17.18.22,THB:16:15:20:17.18.22,16:17:15.14.23:20,14:19:15.23.16:22,(-1.58,-4.14,;-1.58,-2.61,;-2.91,-1.83,;-4.24,-2.61,;-5.57,-1.83,;-6.92,-2.61,;-5.57,-.29,;-6.9,.48,;-4.24,.48,;-2.91,-.29,;-1.58,.49,;-1.59,2.04,;-.25,-.26,;1.08,.49,;2.43,-.26,;4.02,.44,;5.42,-.05,;6.33,1.04,;4.81,.48,;3.32,1.02,;3.25,2.53,;4.8,3.07,;6.26,2.56,;4.01,1.86,)|
COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2 |TLB:12:13:17:20.19.21,22:20:13.14.15:17,THB:21:20:13:16.15.17,21:16:13:20.19.22,22:14:17:20.19.21,(8.67,-11.69,;8.67,-10.15,;7.33,-9.38,;5.99,-10.15,;4.66,-9.38,;3.32,-10.15,;4.66,-7.83,;3.33,-7.06,;5.99,-7.05,;7.33,-7.82,;8.66,-7.05,;8.66,-5.5,;10.01,-7.81,;11.34,-7.04,;12.54,-5.76,;13.85,-6.25,;15.25,-5.9,;14.24,-7.18,;12.84,-6.62,;12.82,-5.01,;13.87,-3.79,;15.27,-4.37,;12.52,-4.26,)|
CCCCN(CCCC)C(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1
CCN1Cc2c(C1=O)c1ccccc1nc2N1CCN(C)CC1
CCC(C)N1Cc2c(C1=O)c1ccccc1nc2N1CCN(C)CC1
CN1CCN(CC1)c1nc2ccccc2c(C(=O)NCCCCCCCNc2c3CCCCc3nc3ccccc23)c1C
CN1CCN(CC1)c1nc2ccccc2c2C(=O)N(Cc3ccccc3)Cc12
CCCN(CCC)C(=O)c1c(CC)c(nc2ccccc12)N1CCN(C)CC1
CCCc1c(nc2ccccc2c1C(=O)N(C)Cc1ccccc1)N1CCN(C)CC1
CCCN1Cc2c(C1=O)c1ccccc1nc2N1CCN(C)CC1
CCCN(CCC)C(=O)c1c(CCC)c(nc2ccccc12)N1CCN(C)CC1
CCCCCN(CCCCC)C(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1
CC(C)N(C(C)C)C(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1
CCOC(=O)c1c(C)c(nc2ccccc12)N1CCNCC1
CCOC(=O)c1cc(nc2ccccc12)N1CCN(C)CC1
CN1Cc2c(C1=O)c1ccccc1nc2N1CCN(C)CC1
CN(CC#C)C(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1
CCCc1c(nc2ccccc2c1C(=O)OCC)N1CCN(C)CC1
CCCN(CCC)C(=O)c1cc(nc2ccccc12)N1CCN(C)CC1
CCc1c(nc2ccccc2c1C(=O)N(C)Cc1ccccc1)N1CCN(C)CC1
CCCN(CCC)C(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1
CN1CCN(CC1)c1nc2ccccc2c(C(=O)c2ccccc2)c1C
CCN(CC)C(=O)c1cc(nc2ccccc12)N1CCN(C)CC1
CN(Cc1ccccc1)C(=O)c1cc(nc2ccccc12)N1CCN(C)CC1
CN(Cc1ccccc1)C(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1
CCOC(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1
CN1CCN(CC1)c1nc2ccccc2c2C(=O)OCc12
CCCCCCN(CCCCCC)C(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1
CN(C(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1)c1ccc(Cl)cc1
CCCc1c(nc2ccccc2c1C(=O)N(CC)CC)N1CCN(C)CC1
CN1CCN(CC1)c1nc2ccccc2c(C(=O)N2CCCC2)c1C
CN1CCN(CC1)c1nc2ccccc2c(CO)c1CO
CCOC(=O)c1c(CC)c(nc2ccccc12)N1CCN(C)CC1
CCN(CC)C(=O)c1c(CC)c(nc2ccccc12)N1CCN(C)CC1
CCOC(=O)c1c(C)c2ccccc2nc1N1CCN(C)CC1
CCN(CC)C(=O)c1c(C)c(nc2ccccc12)N1CCN(C)CC1
Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |wU:10.10,(-6.01,-2.41,;-4.68,-1.64,;-3.35,-2.41,;-2.01,-1.64,;-2.01,-.08,;-3.35,.69,;-4.68,-.08,;-.68,.69,;-.69,2.23,;.66,-.08,;1.99,.69,;1.98,2.23,;3.25,3,;4.04,1.67,;2.55,1.28,;3.32,-.08,;4.65,.69,;4.65,2.23,)|
CC(C)n1c2ccccc2n(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c1=O
Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc12
Fc1ccc2[nH]cc(C(=O)OC[C@@H]3CCN4CCC[C@@H]34)c2c1
COc1cc(N)c(Cl)cc1C(=O)OC[C@@H]1CCN2CCC[C@@H]12
O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1[nH]nc2ccccc12
Clc1cc(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2nccn2c1
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C2CC3CN(CC13)C2 |r,TLB:12:13:16.15:18.19.21,15:14:19:16.17,THB:17:18:13:16.15,17:16:13:18.19.21,12:13:19:16.17,15:16:19:13.14.21|
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccccc12
CN1C2CC(CC1C1OC21)OC(=O)c1c[nH]c2ccccc12 |TLB:0:1:9.7:3.5.4,8:9:1:3.5.4,8:7:1:3.5.4,THB:10:4:9.7:1|
[H][C@]12CCCN(CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC)C2 |r,TLB:9:8:22:4.2.3|
CCCC[N+]12CCCC(C1)C(CC2)NC(=O)c1cc(Cl)c(N)cc1OC
c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
O=C(OC1CC2CCC(C1)N2)c1c[nH]c2ccccc12 |TLB:2:3:10:6.7|
CN1C2CCC1CC(C2)OC(=O)c1cn(C)c2ccc(F)cc12 |TLB:0:1:7.8.6:3.4,THB:9:7:1:3.4|
Cc1noc(n1)-c1ccc2[nH]cc(CCN)c2c1
CN(C)CCc1c[nH]c2ccc(CCc3nc(N)no3)cc12
NCCc1c[nH]c2ccc(cc12)-c1nc(Cc2ccccc2)no1
CS(=O)(=O)Nc1ccc(Cc2noc(n2)-c2ccc3[nH]cc(CCN)c3c2)cc1
NCCc1c[nH]c2ccc(CCc3nc(Cc4ccccc4)no3)cc12
COc1ccc(Cc2noc(n2)-c2ccc3[nH]cc(CCN)c3c2)cc1
CN(C)CCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
CC(=O)Nc1ccc(Cc2noc(n2)-c2ccc3[nH]cc(CCN)c3c2)cc1
NCCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
CN(C)CCc1c[nH]c2ccc(Cc3nc(C)no3)cc12
CN(C)CCc1c[nH]c2ccc(Cc3nc(N)ns3)cc12
Cc1noc(Cc2ccc3[nH]cc(CCN)c3c2)n1
NCCc1c[nH]c2ccc(cc12)-c1nc(no1)C1CC1
CN(C)CCc1c[nH]c2ccc(Cc3nnn(C)n3)cc12
CN(C)CCc1c[nH]c2ccc(Cn3ccnc3)cc12
CN(C)CCc1c[nH]c2ccc(Cn3cnnn3)cc12
CN(C)CCc1c[nH]c2ccc(cc12)-n1ccnc1C
CN(C)CCc1c[nH]c2ccc(Cn3ccnc3C)cc12
CCn1nnc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
CCn1nnnc1Cc1ccc2[nH]cc(CCN(C)C)c2c1
CN(C)CCc1c[nH]c2ccc(Cc3nncn3C)cc12
CN(C)CCc1c[nH]c2ccc(Cc3nnnn3C)cc12
CN(C)CCc1c[nH]c2ccc(Cn3ncnn3)cc12
CN(C)CCc1c[nH]c2ccc(cc12)-n1cncn1
CN(C)CCc1c[nH]c2ccc(Cc3nnn[nH]3)cc12
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
CN(C)CCc1c[nH]c2ccc(Cc3ncnn3C)cc12
Clc1ccc(CN2CCN(CC2)c2nc3sccc3n3cccc23)c(Cl)c1
C(\C=C\c1ccccc1)N1CCN(CC1)c1nc2ccsc2n2cccc12
CN1CCN(CC1)c1nc2sccc2n2cccc12
Fc1ccc(CN2CCN(CC2)c2nc3ccsc3n3cccc23)cc1
C1CN(CCN1)c1nc2cc(sc2n2cccc12)-c1ccccc1
C(N1CCN(CC1)c1nc2sccc2n2cccc12)c1ccc2OCOc2c1
FC(F)(F)c1cccc(c1)N1CCN(CC1)c1nc2cc(sc2n2cccc12)-c1ccccc1
Clc1ccc(CN2CCN(CC2)c2nc3ccsc3n3cccc23)cc1Cl
C(N1CCN(CC1)c1nc2sc(cc2n2cccc12)-c1ccccc1)c1ccccc1
C=CCN1CCN(CC1)c1nc2sccc2n2cccc12
C1CCN(CC1)c1nc2ccsc2n2cccc12
CN1CCN(CC1)c1nc2sc(cc2n2cccc12)-c1ccccc1
FC(F)(F)c1cccc(c1)N1CCN(CC1)c1nc2ccsc2n2cccc12
C(N1CCN(CC1)c1nc2cc(sc2n2cccc12)-c1ccccc1)c1ccccc1
FC(F)(F)c1ccccc1CCN1CCN(CC1)c1nc2ccsc2n2cccc12
C1CN(CCC1c1ccccc1)c1nc2ccsc2n2cccc12
C1CN(CC=C1)c1nc2ccsc2n2cccc12 |c:4|
CCOC(=O)CN1CCN(CC1)c1nc2ccsc2n2cccc12
Clc1ccc(CN2CCN(CC2)c2nc3ccsc3n3cccc23)c(Cl)c1
FC(F)(F)c1cccc(c1)N1CCN(CC1)c1nc2sc(cc2n2cccc12)-c1ccccc1
FC(F)(F)c1cccc(c1)N1CCN(CC1)c1nc2scc(-c3ccccc3)c2n2cccc12
FC(F)(F)c1cccc(c1)N1CCN(CC1)c1nc2sccc2n2cccc12
CN1CCN(CC1)c1nc2cc(sc2n2cccc12)-c1ccccc1
C(N1CCN(CC1)c1nc2scc(-c3ccccc3)c2n2cccc12)c1ccccc1
Cc1sc2c(nc(N3CCN(Cc4ccccc4)CC3)c3cccn23)c1C
C(N1CCN(CC1)c1nc2ccsc2n2cccc12)c1ccc2OCOc2c1
C(C1CC1)N1CCN(CC1)c1nc2ccsc2n2cccc12
Clc1ccc(cc1)C(N1CCN(CC1)c1nc2ccsc2n2cccc12)c1ccccc1
Clc1ccc(cc1)N1CCN(CC1)c1nc2ccsc2n2cccc12
Fc1ccc(CN2CCN(Cc3nc4ccsc4n4cccc34)CC2)cc1
Fc1ccc(cc1)N1CCN(CC1)c1nc2ccsc2n2cccc12
Fc1ccc(cc1)C(=O)N1CCN(CC1)c1nc2ccsc2n2cccc12
C1CN(CCN1c1ccccc1)c1nc2ccsc2n2cccc12
CCCN1CCN(CC1)c1nc2ccsc2n2cccc12
O=C(CN1CCN(CC1)c1nc2ccsc2n2cccc12)N1CCCC1
CN1CCN(CC1)c1nc2ccsc2n2cccc12
CCOC(=O)N1CCN(CC1)c1nc2ccsc2n2cccc12
C(N1CCN(CC1)c1nc2ccsc2n2cccc12)c1ccccc1
C1CN(CCN1)c1nc2ccsc2n2cccc12
C=CCN1CCN(CC1)c1nc2ccsc2n2cccc12
Clc1ccc(CN2CCN(CC2)c2nc3sccc3n3cccc23)cc1Cl
Fc1ccc(CN2CCN(CC2)c2nc3sccc3n3cccc23)cc1
C1CN(CCO1)c1nc2ccsc2n2cccc12
CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F
C[N+]1(Cc2ccccc2)CCN(CC1)c1nc2ccsc2n2cccc12
C(N1CCN(CC1)c1nc2sccc2n2cccc12)c1ccccc1
CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12
c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4CN5CCC4CC5
CN1CCCC(C1)c1nc(no1)-c1cn(C)c2ccccc12
COc1ccccc1-c1noc(n1)C1CN2CCC1CC2 |(13.99,-7.27,;12.68,-8.02,;12.65,-9.52,;11.34,-10.27,;11.3,-11.8,;12.63,-12.57,;13.94,-11.81,;13.95,-10.32,;15.28,-9.56,;15.26,-8.06,;17.87,-8.04,;17.9,-9.55,;16.59,-10.32,;19.31,-10.35,;19.33,-11.96,;20.62,-12.71,;21.43,-11.33,;19.87,-10.9,;20.69,-9.52,;22.11,-10.32,;22.12,-11.94,)|
Cn1cc(-c2noc(n2)C2CN3CCC2CC3)c2cc(F)ccc12 |(8.74,-15.25,;8.54,-13.73,;9.88,-12.98,;9.88,-11.45,;11.22,-10.7,;11.21,-9.26,;13.69,-9.25,;13.7,-10.67,;12.46,-11.42,;15.04,-11.43,;15.04,-12.97,;16.28,-13.67,;17.69,-12.94,;17.69,-11.42,;16.35,-10.64,;15.58,-11.97,;17.06,-12.36,;7.08,-11.57,;5.55,-10.67,;4.02,-11.52,;2.51,-10.6,;4,-13.29,;5.51,-14.18,;7.05,-13.34,)|
Cn1cc(-c2noc(n2)C2CC3CCC2NC3)c2ccccc12 |THB:7:9:15.16:13.12|
CN1CCC(=CC1)c1nnc(o1)-c1cn(C)c2ccccc12 |c:4|
CN1C2CCC1CC(C2)c1nc(no1)-c1cn(C)c2ccccc12 |THB:0:1:7.6.8:3.4,9:7:1:3.4|
Cn1cc(-c2nc(no2)C2CN3CCC2CC3)c2ccccc12 |TLB:6:9:13.12:15.16,(12.88,-12.88,;12.86,-11.36,;14.15,-10.61,;14.15,-9.1,;15.23,-8.03,;16.53,-8.78,;17.81,-8.01,;17.81,-6.52,;15.22,-6.52,;19.22,-8.8,;19.22,-10.41,;20.52,-11.16,;21.34,-9.77,;19.78,-9.35,;20.6,-7.97,;22.01,-8.78,;22.01,-10.39,;11.53,-9.11,;10.22,-8.34,;8.91,-9.11,;8.91,-10.62,;10.22,-11.4,;11.55,-10.62,)|
C1CN2CCC1C(C2)c1nc(no1)-c1c[nH]c2ccccc12 |(17.69,-11.42,;17.69,-12.94,;16.28,-13.67,;17.06,-12.36,;15.58,-11.97,;16.35,-10.64,;15.04,-11.43,;15.04,-12.97,;13.7,-10.67,;12.46,-11.42,;11.22,-10.7,;11.21,-9.26,;13.69,-9.25,;9.88,-11.45,;9.88,-12.98,;8.54,-13.73,;7.05,-13.34,;5.51,-14.18,;4,-13.29,;4.02,-11.52,;5.55,-10.67,;7.08,-11.57,)|
C1CN2CCC1C(C2)c1nc(no1)-c1cnc2ccccc2c1 |(21.29,-10.96,;22.86,-11.39,;22.05,-12.78,;23.56,-12.01,;23.54,-10.38,;22.12,-9.58,;20.73,-10.4,;20.75,-12.02,;19.31,-9.6,;18,-10.38,;16.68,-9.61,;16.66,-8.1,;19.29,-8.08,;15.34,-10.38,;15.33,-11.88,;14.02,-12.64,;12.68,-11.86,;11.36,-12.61,;10.05,-11.83,;10.09,-10.29,;11.4,-9.54,;12.71,-10.33,;14.03,-9.58,)|
CN1CCC=C(C1)c1csc(n1)-c1cn(C)c2ccccc12 |c:4|
CN(C)Cc1nc(no1)-c1cn(C)c2ccccc12
Cn1cc(-c2noc(CCN3CCCCC3)n2)c2ccccc12
Cn1cc(-c2nsc(n2)C2CC3CCN2C3)c2ccccc12 |THB:7:9:15:13.12|
Cc1ccc2n(C)cc(-c3noc(n3)C3CN4CCC3CC4)c2c1 |(2.61,-10.67,;4.02,-11.52,;4,-13.28,;5.51,-14.18,;7.05,-13.34,;8.54,-13.73,;8.53,-15.38,;9.88,-12.97,;9.88,-11.45,;11.22,-10.69,;11.21,-9.26,;13.68,-9.25,;13.69,-10.67,;12.46,-11.41,;15.04,-11.43,;15.04,-12.96,;16.27,-13.66,;17.68,-12.94,;17.68,-11.41,;16.34,-10.63,;15.57,-11.96,;17.05,-12.35,;7.08,-11.56,;5.55,-10.67,)|
Cc1cccc2c(cn(C)c12)-c1noc(n1)C1CN2CCC1CC2 |(5.51,-15.83,;5.51,-14.18,;4,-13.28,;4.02,-11.52,;5.55,-10.67,;7.08,-11.56,;9.88,-11.45,;9.88,-12.97,;8.54,-13.73,;8.53,-15.38,;7.05,-13.34,;11.22,-10.69,;11.21,-9.26,;13.68,-9.25,;13.69,-10.67,;12.46,-11.41,;15.04,-11.43,;15.04,-12.96,;16.27,-13.66,;17.05,-12.35,;15.57,-11.96,;16.34,-10.63,;17.68,-11.41,;17.68,-12.94,)|
Oc1ccc(cc1)-c1noc(n1)C1CN2CCC1CC2 |(10,-12.54,;11.3,-11.8,;12.63,-12.57,;13.94,-11.81,;13.95,-10.32,;12.65,-9.52,;11.34,-10.27,;15.28,-9.56,;15.26,-8.06,;17.87,-8.04,;17.9,-9.55,;16.59,-10.32,;19.31,-10.35,;19.33,-11.96,;20.62,-12.71,;22.12,-11.94,;22.11,-10.32,;20.69,-9.52,;19.87,-10.9,;21.43,-11.33,)|
Cn1cc(-c2noc(n2)C2CC3CCN2CC3)c2ccccc12 |TLB:7:9:13.12:15.16,(13.04,-13.04,;13.03,-11.51,;14.33,-10.75,;14.33,-9.22,;15.42,-8.13,;15.41,-6.6,;18.04,-6.6,;18.04,-8.11,;16.73,-8.89,;19.47,-8.91,;19.47,-10.54,;20.78,-11.3,;21.61,-9.9,;20.03,-9.47,;20.86,-8.07,;22.29,-8.89,;22.29,-10.52,;11.68,-9.23,;10.35,-8.45,;9.02,-9.23,;9.02,-10.76,;10.35,-11.54,;11.7,-10.76,)|
CN1CCC=C(C1)c1nc(no1)-c1cn(C)c2ccccc12 |c:4|
Oc1ccccc1-c1noc(n1)C1CN2CCC1CC2 |(12.68,-8.02,;12.65,-9.52,;11.34,-10.27,;11.3,-11.8,;12.63,-12.57,;13.94,-11.81,;13.95,-10.32,;15.28,-9.56,;15.26,-8.06,;17.87,-8.04,;17.9,-9.55,;16.59,-10.32,;19.31,-10.35,;19.33,-11.96,;20.62,-12.71,;21.43,-11.33,;19.87,-10.9,;20.69,-9.52,;22.11,-10.32,;22.12,-11.94,)|
COc1ccc(cc1)-c1noc(n1)C1CN2CCC1CC2 |(11.29,-14.41,;10.54,-13.08,;11.3,-11.8,;12.63,-12.57,;13.94,-11.81,;13.95,-10.32,;12.65,-9.52,;11.34,-10.27,;15.28,-9.56,;15.26,-8.06,;17.87,-8.04,;17.9,-9.55,;16.59,-10.32,;19.31,-10.35,;19.33,-11.96,;20.62,-12.71,;22.12,-11.94,;22.11,-10.32,;20.69,-9.52,;19.87,-10.9,;21.43,-11.33,)|
Oc1cccc(c1)-c1noc(n1)C1CN2CCC1CC2 |(3.45,-8.18,;4.75,-8.94,;4.71,-10.46,;6.04,-11.25,;7.34,-10.5,;7.35,-9,;6.05,-8.22,;8.68,-8.26,;8.65,-6.74,;11.26,-6.74,;11.28,-8.22,;9.98,-9.02,;12.69,-9.02,;12.71,-10.64,;13.99,-11.37,;14.8,-9.99,;13.25,-9.58,;14.07,-8.21,;15.48,-9.02,;15.49,-10.61,)|
CN(C)CCc1nc(no1)-c1cn(C)c2ccccc12
C1CN2CCC1C(C2)c1nc(no1)-c1cc2ccccc2[nH]1 |(20.57,-9.44,;22.05,-9.84,;21.27,-11.14,;22.68,-10.42,;22.68,-8.88,;21.33,-8.13,;20.03,-8.91,;20.03,-10.43,;18.69,-8.15,;17.45,-8.88,;16.21,-8.16,;16.2,-6.74,;18.68,-6.72,;14.53,-7.61,;14.53,-6.09,;11.73,-6.2,;10.19,-5.31,;8.67,-6.16,;8.64,-7.92,;10.16,-8.82,;11.69,-7.98,;13.18,-8.37,)|
[I-].Cn1cc(-c2noc(C[N+](C)(C)C)n2)c2ccccc12
COc1cccc(c1)-c1noc(n1)C1CN2CCC1CC2 |(10.06,-7.99,;10.03,-9.49,;11.34,-10.27,;11.3,-11.8,;12.63,-12.57,;13.94,-11.81,;13.95,-10.32,;12.65,-9.52,;15.28,-9.56,;15.26,-8.06,;17.87,-8.04,;17.9,-9.55,;16.59,-10.32,;19.31,-10.35,;19.33,-11.96,;20.62,-12.71,;21.43,-11.33,;19.87,-10.9,;20.69,-9.52,;22.11,-10.32,;22.12,-11.94,)|
C1CN2CCC1C(C2)c1nc(no1)-c1ccccc1 |(24.07,-9.43,;24.07,-11.06,;22.57,-11.83,;23.4,-10.44,;21.83,-10.01,;22.64,-8.63,;21.26,-9.45,;21.26,-11.07,;19.83,-8.65,;18.52,-9.43,;17.2,-8.66,;17.19,-7.15,;19.82,-7.13,;15.88,-9.43,;15.85,-10.93,;14.54,-11.69,;13.21,-10.91,;13.23,-9.38,;14.56,-8.63,)|
C=CCn1cc(-c2noc(n2)C2CN3CCC2CC3)c2ccccc12 |(9.87,-17.73,;9.88,-16.09,;8.47,-15.27,;8.48,-13.63,;9.81,-12.88,;9.81,-11.37,;11.14,-10.62,;11.13,-9.2,;13.59,-9.18,;13.6,-10.6,;12.37,-11.33,;14.93,-11.35,;14.93,-12.87,;16.16,-13.57,;17.56,-12.85,;17.56,-11.33,;16.23,-10.56,;15.47,-11.88,;16.93,-12.27,;7.03,-11.48,;5.51,-10.6,;3.99,-11.44,;3.97,-13.19,;5.47,-14.08,;7,-13.25,)|
C1CN2CCC1C(C2)c1nc(no1)-c1[nH]nc2ccccc12 |(22.68,-8.88,;22.68,-10.42,;21.27,-11.14,;22.05,-9.84,;20.57,-9.44,;21.33,-8.13,;20.03,-8.91,;20.03,-10.43,;18.69,-8.15,;17.45,-8.88,;16.21,-8.16,;16.2,-6.74,;18.68,-6.72,;14.87,-8.92,;14.87,-10.46,;13.53,-11.19,;12.04,-10.81,;10.5,-11.67,;8.99,-10.78,;9.01,-8.99,;10.54,-8.15,;12.07,-9.05,)|
[I-].Cn1cc(-c2noc(n2)C2CC[N+](C)(C)CC2)c2ccccc12
Cn1cc(-c2noc(n2)C2=CCCNC2)c2ccccc12 |t:10|
C1CN2CCC1C(C2)c1nc(no1)-c1ccc2ccccc2c1 |(19.98,-10.96,;21.55,-11.39,;20.73,-12.78,;22.24,-12.01,;22.23,-10.38,;20.81,-9.58,;19.42,-10.4,;19.43,-12.02,;18,-9.6,;16.68,-10.38,;15.37,-9.61,;15.34,-8.1,;17.97,-8.08,;14.03,-10.38,;14.02,-11.88,;12.7,-12.64,;11.36,-11.86,;10.05,-12.61,;8.74,-11.83,;8.77,-10.29,;10.09,-9.54,;11.4,-10.33,;12.71,-9.58,)|
CNCc1nc(no1)-c1cn(C)c2ccccc12
Cn1cc(-c2noc(CN)n2)c2ccccc12
Cn1cc(-c2noc(CCN)n2)c2ccccc12
CNCCc1nc(no1)-c1cn(C)c2ccccc12
CN1CCC(CC1)c1nc(no1)-c1cn(C)c2ccccc12
[I-].Cn1cc(-c2noc(n2)C2CCC[N+](C)(C)C2)c2ccccc12
CN(C)CCCc1nc(no1)-c1cn(C)c2ccccc12
Cn1cc(-c2noc(n2)C2CN3CCC2C3)c2ccccc12 |THB:7:9:15:13.12|
Cn1cc(-c2noc(CC3CN4CCC3CC4)n2)c2ccccc12 |(12.11,-13.55,;12.09,-12.04,;13.41,-11.27,;13.4,-9.74,;14.49,-8.65,;14.47,-7.12,;17.11,-7.12,;17.11,-8.64,;18.24,-9.77,;19.83,-9.33,;19.81,-7.7,;21.2,-6.87,;22.63,-7.66,;22.63,-9.26,;21.12,-10.08,;21.95,-8.68,;20.37,-8.27,;15.79,-9.42,;10.76,-9.74,;9.43,-8.98,;8.11,-9.76,;8.11,-11.29,;9.43,-12.05,;10.76,-11.27,)|
CN1CC2CCC1C(C2)c1nc(no1)-c1cn(C)c2ccccc12 |TLB:9:7:1.2:5.4,THB:0:1:7.8:5.4|
C1CN2CCC1C(C2)c1nc(no1)-c1cccc2ccccc12 |(20.06,-11.01,;21.64,-11.44,;20.82,-12.83,;22.34,-12.06,;22.32,-10.42,;20.89,-9.62,;19.5,-10.45,;19.51,-12.07,;18.07,-9.64,;16.75,-10.42,;15.43,-9.65,;15.41,-8.14,;18.05,-8.11,;14.6,-11.18,;15.92,-11.96,;15.91,-13.49,;14.59,-14.23,;13.25,-13.47,;11.93,-14.2,;10.61,-13.43,;10.64,-11.89,;11.96,-11.14,;13.28,-11.93,)|
C1CN2CCC1C(C2)c1nc(no1)-c1cccnc1 |(20.89,-9.58,;22.4,-9.99,;21.6,-11.32,;23.04,-10.59,;23.04,-9.03,;21.67,-8.26,;20.35,-9.05,;20.35,-10.6,;18.98,-8.28,;17.73,-9.03,;16.47,-8.29,;16.46,-6.85,;18.97,-6.82,;15.2,-9.03,;13.94,-8.26,;12.66,-8.98,;12.65,-10.45,;13.92,-11.19,;15.17,-10.46,)|
Cn1c(cc2ccccc12)-c1noc(n1)C1CN2CCC1CC2 |(12.88,-9.99,;12.9,-8.35,;14.24,-7.6,;14.24,-6.07,;11.44,-6.19,;9.94,-5.28,;8.4,-6.14,;8.38,-7.91,;9.9,-8.79,;11.41,-7.95,;16.08,-8.22,;16.06,-6.79,;18.53,-6.79,;18.55,-8.21,;17.32,-8.94,;19.88,-8.94,;19.89,-10.48,;21.11,-11.19,;21.88,-9.87,;20.41,-9.49,;21.18,-8.18,;22.52,-8.94,;22.53,-10.45,)|
Cn1cc(-c2noc(n2)C23CCN(CC2)CC3)c2ccccc12
CN1C2CCC1CC1(CN=C(O1)c1cn(C)c3ccccc13)C2 |c:10,THB:11:7:1:3.4|
C#CCn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc12 |t:6,(14.02,-11.94,;12.68,-11.16,;11.36,-10.4,;11.36,-8.86,;12.71,-8.06,;12.71,-6.52,;13.8,-5.43,;13.55,-3.91,;14.92,-3.22,;16.01,-4.3,;16.5,-5.75,;17.91,-6.22,;19.03,-4.91,;18.52,-3.44,;17.01,-3.14,;17.01,-4.68,;18,-4.3,;15.31,-5.68,;10.01,-6.52,;8.67,-5.75,;7.35,-6.52,;7.35,-8.06,;8.67,-8.83,;10.01,-8.06,)|
C(C1CC1)n1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc12 |t:8,(11.36,-10.11,;12.68,-10.88,;13.45,-12.2,;14.22,-10.88,;11.36,-8.57,;12.71,-7.77,;12.71,-6.23,;13.8,-5.14,;13.55,-3.63,;14.92,-2.93,;16.01,-4.01,;16.5,-5.46,;17.91,-5.94,;18,-4.01,;17.01,-4.4,;17.01,-2.86,;18.52,-3.15,;19.03,-4.62,;15.31,-5.39,;10.01,-6.23,;8.67,-5.46,;7.35,-6.23,;7.35,-7.77,;8.67,-8.54,;10.01,-7.77,)|
CC(=O)c1c(C2=NCC3(CN4CCC3CC4)O2)c2ccccc2n1C |t:5,(14.03,-11.14,;14.03,-9.6,;15.38,-8.86,;12.7,-8.83,;12.7,-7.29,;13.8,-6.2,;13.55,-4.68,;14.92,-3.99,;16.01,-5.07,;16.5,-6.52,;17.91,-6.99,;19.03,-5.68,;18.52,-4.21,;17.01,-3.91,;17.01,-5.45,;18,-5.07,;15.31,-6.45,;10.01,-7.29,;8.67,-6.52,;7.35,-7.29,;7.35,-8.83,;8.67,-9.6,;10.01,-8.83,;11.36,-9.62,;11.36,-11.16,)|
C1N=C(OC11CN2CCC1CC2)c1csc2ccccc12 |c:1,(6.86,-4.21,;5.49,-4.91,;5.74,-6.42,;7.25,-6.67,;7.95,-5.3,;8.43,-6.74,;9.84,-7.22,;10.96,-5.9,;10.47,-4.43,;8.97,-4.14,;8.95,-5.68,;9.93,-5.3,;4.65,-7.51,;4.65,-9.06,;3.31,-9.84,;1.96,-9.06,;.62,-9.83,;-.69,-9.06,;-.69,-7.53,;.62,-6.74,;1.96,-7.51,)|
Cn1cc(C2=NCC3(C[N+]4([O-])CCC3CC4)O2)c2ccccc12 |t:4,(11.1,-11.1,;11.1,-9.56,;12.44,-8.79,;12.44,-7.24,;13.53,-6.15,;13.28,-4.62,;14.65,-3.94,;15.74,-5.01,;16.22,-6.47,;17.63,-6.93,;18.39,-8.27,;18.75,-5.62,;18.26,-4.17,;16.76,-3.86,;16.74,-5.39,;17.72,-5.01,;15.04,-6.39,;9.75,-7.24,;8.41,-6.47,;7.09,-7.24,;7.09,-8.79,;8.41,-9.56,;9.75,-8.79,)|
[I-].Cn1cc(C2=NC[C@@]3(C[N+]4(C)CCC3CC4)O2)c2ccccc12 |r,wU:8.6,wD:8.13,t:4,THB:7:8:13.12:15.16,(9.2,,;-5.8,1.39,;-4.39,.77,;-3.06,1.54,;-1.91,.51,;-.41,.84,;.22,2.25,;1.75,2.09,;2.07,.58,;2.27,-.83,;3.84,-.16,;3.82,-1.7,;5.24,-.81,;4.95,.62,;3.57,1.24,;3.64,2.91,;4.1,1.78,;.74,-.19,;-2.54,-.89,;-1.91,-2.3,;-2.81,-3.55,;-4.34,-3.39,;-4.97,-1.98,;-4.07,-.74,)|
CN1CCC2(CN=C(O2)c2cn(C)c3ccccc23)CC1 |c:6|
COc1ccc2n(C)cc(C3=NCC4(CN5CCC4CC5)O3)c2c1 |t:10,(-2.04,-5.22,;-2.04,-6.76,;-.69,-7.53,;-.69,-9.06,;.62,-9.83,;1.96,-9.06,;3.31,-9.84,;3.31,-11.38,;4.65,-9.06,;4.65,-7.51,;5.74,-6.42,;5.49,-4.91,;6.86,-4.21,;7.95,-5.3,;8.43,-6.74,;9.84,-7.22,;10.96,-5.9,;10.47,-4.43,;8.97,-4.14,;8.95,-5.68,;9.93,-5.3,;7.25,-6.67,;1.96,-7.51,;.62,-6.74,)|
Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(N)ccc12 |t:4,(3.31,-11.38,;3.31,-9.84,;4.65,-9.06,;4.65,-7.51,;5.74,-6.42,;5.49,-4.91,;6.86,-4.21,;7.95,-5.3,;8.43,-6.74,;9.84,-7.22,;10.96,-5.9,;10.47,-4.43,;8.97,-4.14,;8.95,-5.68,;9.93,-5.3,;7.25,-6.67,;1.96,-7.51,;.62,-6.74,;-.69,-7.53,;-2.04,-6.76,;-.69,-9.06,;.62,-9.83,;1.96,-9.06,)|
C1N=C(OC11CN2CCC1CC2)c1[nH]nc2ccccc12 |c:1,(6.87,-4.21,;5.49,-4.92,;5.75,-6.42,;7.25,-6.68,;7.96,-5.3,;8.44,-6.74,;9.85,-7.22,;10.97,-5.91,;10.48,-4.43,;8.98,-4.15,;8.95,-5.68,;9.94,-5.3,;4.66,-7.51,;4.66,-9.07,;3.31,-9.85,;1.97,-9.07,;.62,-9.84,;-.69,-9.07,;-.69,-7.53,;.62,-6.74,;1.97,-7.51,)|
Cn1cc(C2=NCC3(CC4CCC(C3)N4)O2)c2ccccc12 |t:4,TLB:6:7:14:10.11,THB:15:7:14:10.11|
Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(O)ccc12 |t:4,(3.31,-11.38,;3.31,-9.84,;4.65,-9.06,;4.65,-7.51,;5.74,-6.42,;5.49,-4.91,;6.86,-4.21,;7.95,-5.3,;8.43,-6.74,;9.84,-7.22,;10.96,-5.9,;10.47,-4.43,;8.97,-4.14,;8.95,-5.68,;9.93,-5.3,;7.25,-6.67,;1.96,-7.51,;.62,-6.74,;-.69,-7.53,;-2.04,-6.76,;-.69,-9.06,;.62,-9.83,;1.96,-9.06,)|
Cn1c(I)c(C2=NCC3(CN4CCC3CC4)O2)c2ccccc12 |t:5,(11.36,-11.16,;11.36,-9.62,;12.7,-8.83,;14.03,-9.6,;12.7,-7.29,;13.8,-6.2,;13.55,-4.68,;14.92,-3.99,;16.01,-5.07,;16.5,-6.52,;17.91,-6.99,;18,-5.07,;17.01,-5.45,;17.01,-3.91,;18.52,-4.21,;19.03,-5.68,;15.31,-6.45,;10.01,-7.29,;8.67,-6.52,;7.35,-7.29,;7.35,-8.83,;8.67,-9.6,;10.01,-8.83,)|
Cn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2ccccc12 |r,wU:7.7,wD:7.16,t:4,THB:6:7:11.10:13.14,(-7.65,-1.73,;-6.24,-2.35,;-4.91,-1.58,;-3.76,-2.61,;-2.26,-2.29,;-1.63,-.88,;-.1,-1.04,;.22,-2.54,;.42,-3.95,;1.99,-3.28,;3.39,-3.93,;3.1,-2.51,;1.72,-1.89,;1.79,-.21,;2.25,-1.34,;-1.11,-3.32,;-4.39,-4.02,;-3.76,-5.42,;-4.66,-6.67,;-6.19,-6.51,;-6.82,-5.11,;-5.92,-3.86,)|
[I-].Cn1cc(C2=NCC3(CC4CCC(C3)[N+]4(C)C)O2)c2ccccc12 |t:4,TLB:7:8:15:11.12,THB:18:8:15:11.12|
C=CCn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc12 |t:6,(12.68,-12.32,;12.68,-10.76,;11.36,-10.01,;11.36,-8.47,;12.71,-7.68,;12.71,-6.14,;13.8,-5.05,;13.55,-3.53,;14.92,-2.83,;16.01,-3.91,;16.5,-5.37,;17.91,-5.84,;19.03,-4.52,;18.52,-3.06,;17.01,-2.76,;17.01,-4.3,;18,-3.91,;15.31,-5.29,;10.01,-6.14,;8.67,-5.37,;7.35,-6.14,;7.35,-7.68,;8.67,-8.45,;10.01,-7.68,)|
Cc1ccc2n(C)cc(C3=NCC4(CN5CCC4CC5)O3)c2c1 |t:9,(-2.04,-6.76,;-.69,-7.53,;-.69,-9.06,;.62,-9.83,;1.96,-9.06,;3.31,-9.84,;3.31,-11.38,;4.65,-9.06,;4.65,-7.51,;5.74,-6.42,;5.49,-4.91,;6.86,-4.21,;7.95,-5.3,;8.43,-6.74,;9.84,-7.22,;10.96,-5.9,;10.47,-4.43,;8.97,-4.14,;8.95,-5.68,;9.93,-5.3,;7.25,-6.67,;1.96,-7.51,;.62,-6.74,)|
[H][C@@]12CC[N@@](C1)C[C@]21CN=C(O1)c1cn(C)c2ccccc12 |c:11|
COc1cccc(c1)C1=NCC2(CN3CCC2CC3)O1 |t:9,(.2,-6.32,;.59,-7.81,;2.09,-8.21,;2.48,-9.7,;3.98,-10.08,;5.07,-8.99,;4.66,-7.52,;3.18,-7.12,;5.75,-6.43,;5.5,-4.92,;6.88,-4.21,;7.97,-5.3,;8.45,-6.75,;9.86,-7.23,;9.94,-5.3,;8.96,-5.69,;8.98,-4.15,;10.49,-4.44,;10.98,-5.91,;7.26,-6.68,)|
Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(ccc12)[N+]([O-])=O |t:4,(3.31,-11.38,;3.31,-9.84,;4.65,-9.06,;4.65,-7.51,;5.74,-6.42,;5.49,-4.91,;6.86,-4.21,;7.95,-5.3,;8.43,-6.74,;9.84,-7.22,;9.93,-5.3,;8.95,-5.68,;8.97,-4.14,;10.47,-4.43,;10.96,-5.9,;7.25,-6.67,;1.96,-7.51,;.62,-6.74,;-.69,-7.53,;-.69,-9.06,;.62,-9.83,;1.96,-9.06,;-2.04,-6.76,;-2.04,-5.22,;-3.36,-7.53,)|
Cc1cccc2c(cn(C)c12)C1=NCC2(CN3CCC2CC3)O1 |t:13,(.62,-11.39,;.62,-9.85,;-.69,-9.08,;-.69,-7.54,;.62,-6.75,;1.97,-7.52,;4.66,-7.52,;4.66,-9.08,;3.32,-9.86,;3.32,-11.4,;1.97,-9.08,;5.75,-6.43,;5.5,-4.92,;6.88,-4.21,;7.97,-5.3,;8.45,-6.75,;9.86,-7.23,;10.98,-5.91,;10.49,-4.44,;8.98,-4.15,;8.96,-5.69,;9.94,-5.3,;7.26,-6.68,)|
Cn1c(c(C2=NCC3(CN4CCC3CC4)O2)c2ccccc12)[Si](C)(C)C |t:4,(11.36,-11.16,;11.36,-9.62,;12.7,-8.83,;12.7,-7.29,;13.8,-6.2,;13.55,-4.68,;14.92,-3.99,;16.01,-5.07,;16.5,-6.52,;17.91,-6.99,;18,-5.07,;17.01,-5.45,;17.01,-3.91,;18.52,-4.21,;19.03,-5.68,;15.31,-6.45,;10.01,-7.29,;8.67,-6.52,;7.35,-7.29,;7.35,-8.83,;8.67,-9.6,;10.01,-8.83,;14.03,-9.6,;14.03,-11.14,;15.38,-8.86,;15.53,-10.01,)|
[I-].Cn1cc(C2=NC[C@]3(C[N+]4(C)CCC3CC4)O2)c2ccccc12 |r,wU:8.13,wD:8.6,t:4,THB:7:8:13.12:15.16,(9.2,,;-5.8,1.39,;-4.39,.77,;-3.06,1.54,;-1.91,.51,;-.41,.84,;.22,2.25,;1.75,2.09,;2.07,.58,;2.27,-.83,;3.84,-.16,;3.82,-1.7,;5.24,-.81,;4.95,.62,;3.57,1.24,;3.64,2.91,;4.1,1.78,;.74,-.19,;-2.54,-.89,;-1.91,-2.3,;-2.81,-3.55,;-4.34,-3.39,;-4.97,-1.98,;-4.07,-.74,)|
[H][C@@]12CC[N@@](C1)C[C@@]21CN=C(O1)c1cn(C)c2ccccc12 |c:11|
Cn1cc(C2=NCC3(CCN4CCCC3C4)O2)c2ccccc12 |t:4,TLB:16:7:15:11.13.12,THB:6:7:15:11.13.12|
Cl.Cl.Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc12 |t:4,THB:8:9:13.12:15.16,(.43,-6.37,;3.28,-6.74,;-7.65,-1.73,;-6.24,-2.35,;-4.91,-1.58,;-3.76,-2.61,;-2.26,-2.29,;-1.63,-.88,;-.1,-1.04,;.22,-2.54,;.42,-3.95,;1.99,-3.28,;3.39,-3.93,;3.1,-2.51,;1.72,-1.89,;1.79,-.21,;2.25,-1.34,;-1.11,-3.32,;-4.39,-4.02,;-3.76,-5.42,;-4.66,-6.67,;-6.19,-6.51,;-6.82,-5.11,;-5.92,-3.86,)|
Cn1cc(C2=NC[C@]3(CN4CCC3CC4)O2)c2ccccc12 |r,wU:7.16,wD:7.7,t:4,THB:6:7:11.10:13.14,(-7.65,-1.73,;-6.24,-2.35,;-4.91,-1.58,;-3.76,-2.61,;-2.26,-2.29,;-1.63,-.88,;-.1,-1.04,;.22,-2.54,;.42,-3.95,;1.99,-3.28,;3.39,-3.93,;3.1,-2.51,;1.72,-1.89,;1.79,-.21,;2.25,-1.34,;-1.11,-3.32,;-4.39,-4.02,;-3.76,-5.42,;-4.66,-6.67,;-6.19,-6.51,;-6.82,-5.11,;-5.92,-3.86,)|
Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(F)ccc12 |t:4,(12.01,-11.16,;12.01,-9.62,;13.36,-8.83,;13.36,-7.29,;14.45,-6.2,;14.21,-4.68,;15.57,-3.99,;16.66,-5.07,;17.16,-6.52,;18.58,-6.99,;19.68,-5.68,;19.2,-4.21,;17.69,-3.91,;17.68,-5.45,;18.65,-5.07,;15.98,-6.45,;10.66,-7.29,;9.34,-6.52,;8,-7.29,;6.67,-6.52,;8,-8.83,;9.34,-9.6,;10.66,-8.83,)|
C1N=C(OC11CN2CCC1CC2)c1c[nH]c2ccccc12 |c:1,(14.89,-3.79,;13.53,-4.49,;13.77,-6,;15.29,-6.26,;15.98,-4.88,;16.47,-6.32,;17.88,-6.8,;18.99,-5.49,;18.49,-4.01,;16.99,-3.73,;16.99,-5.26,;17.97,-4.88,;12.68,-7.09,;12.68,-8.65,;11.34,-9.43,;9.99,-8.65,;8.66,-9.42,;7.33,-8.65,;7.33,-7.11,;8.66,-6.32,;9.99,-7.09,)|
Cn1cc(C2=NCC3(CC4CCC(C3)N4Cc3ccccc3)O2)c2ccccc12 |t:4,TLB:6:7:14:10.11,THB:22:7:14:10.11|
CCn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc12 |t:5,(10.02,-11.55,;11.36,-10.76,;11.36,-9.24,;12.7,-8.45,;12.7,-6.91,;13.8,-5.82,;13.55,-4.3,;14.92,-3.6,;16.01,-4.68,;16.5,-6.14,;17.91,-6.61,;19.03,-5.29,;18.52,-3.83,;17.01,-3.53,;17.01,-5.07,;18,-4.68,;15.31,-6.06,;10.01,-6.91,;8.67,-6.14,;7.35,-6.91,;7.35,-8.45,;8.67,-9.22,;10.01,-8.45,)|
Cl.Cc1cccc2c1c(C)cn(C1CN3CCC1CC3)c2=O |(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)|
Cl.Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc12 |r,wD:8.6,(8.85,2.41,;2.14,-2.4,;1.76,-1.23,;2.65,.02,;1.76,1.23,;2.24,2.69,;1.42,3.61,;3.74,3.01,;4.22,4.47,;3.12,5.65,;3.61,7.18,;4.97,6.47,;4.61,5.26,;5.81,4.78,;6.29,6.32,;5.19,7.52,;.3,.77,;-1.03,1.55,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,)|
Cl.O=c1n(cc2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wU:15.16,(5.24,-.81,;-3.74,.62,;-2.67,,;-2.67,-1.54,;-1.33,-2.33,;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,)|
Cl.CCCc1cn([C@@H]2CN3CCC2CC3)c(=O)c2ccccc12 |r,wU:7.5,(5.24,-.71,;-2.66,-5.1,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,)|
Cl.[H][C@]12CCCc3cccc(C(=O)N(C1)C1CN4CCC1CC4)c23 |r,wD:2.0,(5.24,-.81,;,-2.57,;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;-2.67,,;-3.74,.62,;-2.67,-1.54,;-1.33,-2.33,;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,;)|
Cl.O=C(N[C@@H]1CN2CCC1CC2)c1cccc2CCCCc12 |r,wU:4.2,(5.24,3.54,;-.26,3.7,;-1.33,3.08,;-2.66,3.86,;-2.65,5.41,;-1.23,6.18,;-1.22,7.79,;-2.74,7.54,;-2.78,6.29,;-4.07,6.2,;-4.04,7.82,;-2.61,8.62,;-1.33,1.54,;-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,)|
Cl.CCc1cccc2C(=O)N(CCc12)C1CN2CCC1CC2 |(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)|
Cl.CCc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C |r,wU:11.9,(7.78,-2.05,;-6.64,-1.69,;-5.58,-2.32,;-4.24,-1.57,;-4.22,-.03,;-2.88,.72,;-1.56,-.06,;-1.57,-1.6,;-.25,-2.38,;-.26,-3.62,;1.1,-1.63,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;4.33,-3.38,;3.26,-2.74,;3.81,-1.57,;5.21,-2.38,;5.21,-4.01,;-2.92,-2.36,;-2.93,-3.59,)|
Cl.O=c1n(cc(-c2ccccc2)c2ccccc12)[C@@H]1CN2CCC1CC2 |r,wU:18.19,(5.23,-1.09,;-1.33,2.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;-1.33,-3.08,;-2.66,-3.85,;-2.65,-5.39,;-1.32,-6.16,;.02,-5.38,;.01,-3.84,;,-.77,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;,.77,;-4.01,1.54,;-3.97,3.16,;-5.36,3.98,;-5.9,2.54,;-4.84,1.88,;-5.41,.72,;-6.79,1.56,;-6.77,3.18,)|
Cl.Cc1cccc2c1ccn(C1CN3CCC1CC3)c2=O |(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)|
Cl.O=C(NC1CN2CCC1CC2)c1c2CCCCn2c2ccccc12 |(6.69,-3.57,;-1.11,-3.67,;0,-3.02,;1.4,-3.83,;1.4,-5.44,;-.07,-6.25,;-.08,-7.93,;1.5,-7.67,;1.53,-6.36,;2.88,-6.26,;2.86,-7.95,;1.38,-8.79,;,-1.41,;-1.32,-.65,;-2.67,-1.41,;-3.97,-.65,;-3.97,.88,;-2.67,1.65,;-1.32,.88,;1.32,.88,;2.65,1.65,;4.01,.88,;4.01,-.65,;2.65,-1.41,;1.32,-.65,)|
Cl.O=C(N[C@H]1CN2CCC1CC2)c1c2CCCCn2c2ccccc12 |r,wD:4.2,(6.69,-3.57,;-1.11,-3.67,;0,-3.02,;1.4,-3.83,;1.4,-5.44,;-.07,-6.25,;-.08,-7.93,;1.5,-7.67,;1.53,-6.36,;2.88,-6.26,;2.86,-7.95,;1.38,-8.79,;,-1.41,;-1.32,-.65,;-2.67,-1.41,;-3.97,-.65,;-3.97,.88,;-2.67,1.65,;-1.32,.88,;1.32,.88,;2.65,1.65,;4.01,.88,;4.01,-.65,;2.65,-1.41,;1.32,-.65,)|
Cl.COc1ccc2CCCc3cn(C4CN5CCC4CC5)c(=O)c1c23 |(5.24,-.05,;-2.68,4.31,;-2.67,3.08,;-1.33,2.31,;,3.1,;1.33,2.31,;1.33,.77,;2.67,,;2.67,-1.54,;1.33,-2.33,;,-1.54,;-1.33,-2.33,;-2.67,-1.54,;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,;-2.67,,;-3.74,.62,;-1.33,.77,;)|
Cl.Cc1cccc2C(=O)N(CCc12)[C@@H]1CN2CCC1CC2 |r,wU:13.13,(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)|
Cl.COc1cccc2c1ccn([C@@H]1CN3CCC1CC3)c2=O |r,wU:12.11,(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)|
Cl.COc1cccc2C(=O)N(CCc12)C1CN2CCC1CC2 |(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)|
Cl.Clc1cccc2c1ccn([C@@H]1CN3CCC1CC3)c2=O |r,wU:11.10,(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)|
Cl.O=c1n(ccc2ccccc12)[C@@H]1CN2CCC1CC2 |r,wU:12.12,(5.24,1.22,;-1.33,2.77,;-1.33,1.54,;-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,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)|
Cl.O=c1n(cc2CCc3cccc1c23)[C@H]1CN2CCC1CC2 |r,wU:14.15,(5.29,-.99,;-1.31,-3.3,;-1.32,-2.04,;-2.66,-1.28,;-2.66,.25,;-1.32,1.01,;-1.01,2.56,;.94,2.54,;1.34,1.01,;2.67,.25,;2.67,-1.28,;1.34,-2.04,;,-1.28,;,.25,;-4.01,-2.07,;-3.97,-3.71,;-5.39,-4.55,;-5.94,-3.08,;-4.85,-2.41,;-5.43,-1.23,;-6.85,-2.08,;-6.82,-3.74,)|
Cl.CCc1cccc2c1ccn([C@@H]1CN3CCC1CC3)c2=O |r,wU:12.11,(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)|
Cl.O=c1n(cc2CCc3cccc1c23)C1CN2CCC1CC2 |(5.29,-.99,;-1.31,-3.3,;-1.32,-2.04,;-2.66,-1.28,;-2.66,.25,;-1.32,1.01,;-1.01,2.56,;.94,2.54,;1.34,1.01,;2.67,.25,;2.67,-1.28,;1.34,-2.04,;,-1.28,;,.25,;-4.01,-2.07,;-3.97,-3.71,;-5.39,-4.55,;-5.94,-3.08,;-4.85,-2.41,;-5.43,-1.23,;-6.85,-2.08,;-6.82,-3.74,)|
Cl.O=c1n(cc2CCCc3cccc1c23)[C@H]1CN2CCC1CC2 |r,wD:15.16,(5.24,-.81,;-3.74,.62,;-2.67,,;-2.67,-1.54,;-1.33,-2.33,;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,)|
Cl.COc1cccc2c1ccn(C1CC3CCC(C1)N3C)c2=O
Cl.Cn1cc(C(=O)NC2CN3CCC2CC3)c2ccccc12 |(8.85,2.41,;2.14,-2.4,;1.76,-1.23,;2.65,.02,;1.76,1.23,;2.24,2.69,;1.42,3.61,;3.74,3.01,;4.22,4.47,;3.12,5.65,;3.61,7.18,;4.97,6.47,;4.61,5.27,;5.81,4.78,;6.29,6.32,;5.19,7.52,;.3,.77,;-1.03,1.55,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,)|
Cl.O=C1N(CCc2ccccc12)C1CN2CCC1CC2 |(5.24,1.22,;-1.33,2.77,;-1.33,1.54,;-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,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)|
Cl.COc1cccc2C(=O)N(CCc12)C1CC2CCC(C1)N2C
O=C(N[C@@H]1CN2CCC1CC2)c1c2CCCCCn2c2ccccc12 |wD:3.2,(4.44,-3.97,;5.07,-5.37,;6.6,-5.54,;7.5,-4.29,;6.87,-2.89,;7.78,-1.64,;9.31,-1.8,;9.92,-3.22,;9.03,-4.46,;9.31,-3.18,;7.77,-3.18,;4.16,-6.63,;4.65,-8.08,;5.96,-8.33,;6.61,-9.71,;5.83,-11.11,;4.27,-11.34,;3.2,-10.27,;3.39,-9.01,;2.15,-8.1,;.66,-8.41,;-.37,-7.3,;.08,-5.82,;1.59,-5.49,;2.62,-6.63,)|
Cl.O=c1n(ccc2ccccc12)C1CN2CCC1CC2 |(5.24,1.22,;-1.33,2.77,;-1.33,1.54,;-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,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)|
Cl.Cc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C |r,wU:10.8,(7.78,-2.05,;-5.31,-2.18,;-4.24,-1.57,;-4.22,-.03,;-2.88,.72,;-1.56,-.06,;-1.57,-1.6,;-.25,-2.38,;-.26,-3.62,;1.1,-1.63,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;4.33,-3.38,;3.26,-2.74,;3.81,-1.57,;5.21,-2.38,;5.21,-4.01,;-2.92,-2.36,;-2.93,-3.59,)|
Cl.COc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C |r,wU:11.9,(7.78,-2.05,;-6.64,-1.69,;-5.58,-2.32,;-4.24,-1.57,;-4.22,-.03,;-2.88,.72,;-1.56,-.06,;-1.57,-1.6,;-.25,-2.38,;-.26,-3.62,;1.1,-1.63,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;4.33,-3.38,;3.26,-2.74,;3.81,-1.57,;5.21,-2.38,;5.21,-4.01,;-2.92,-2.36,;-2.93,-3.59,)|
CN1C2CCC1CC(C2)n1cc2CCCc3cccc(c23)c1=O |THB:9:7:1:3.4|
Cl.Cc1ccccc1C(=O)NC1CN2CCC1CC2 |(7.78,-2.05,;-2.93,-3.59,;-2.92,-2.36,;-4.24,-1.57,;-4.22,-.03,;-2.88,.72,;-1.56,-.06,;-1.57,-1.6,;-.25,-2.38,;-.26,-3.62,;1.1,-1.63,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;4.33,-3.38,;3.26,-2.74,;3.81,-1.57,;5.21,-2.38,;5.21,-4.01,)|
Cl.[H][C@]12CCCc3cccc(C(=O)N(C1)[C@H]1CN4CCC1CC4)c23 |r,wD:15.14,2.0,(5.24,-.81,;,-2.57,;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;-2.67,,;-3.74,.62,;-2.67,-1.54,;-1.33,-2.33,;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,;)|
Cl.COc1ccc2c3c(CCCc13)cn([C@@H]1CN3CCC1CC3)c2=O |r,wU:15.15,(5.26,-.05,;2.68,4.31,;2.67,3.08,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;-1.33,-2.33,;-2.67,-1.54,;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,;-2.67,,;-3.74,.62,)|
Cl.[H][C@@]12CCCc3cccc(C(=O)N(C1)[C@H]1CN4CCC1CC4)c23 |r,wU:2.0,wD:15.14,(5.24,-.81,;,-2.57,;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;-2.67,,;-3.74,.62,;-2.67,-1.54,;-1.33,-2.33,;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,;)|
Cl.Cc1c(C(=O)NC2CN3CCC2CC3)c2ccccc2n1C |(8.86,2.42,;3.89,.03,;2.66,.02,;1.76,1.23,;2.24,2.7,;1.42,3.61,;3.75,3.01,;4.23,4.48,;3.12,5.65,;3.62,7.19,;4.98,6.47,;4.62,5.27,;5.81,4.78,;6.3,6.33,;5.2,7.53,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.23,;2.15,-2.4,)|
Cl.O=c1n(cc2CCCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:16.17,(10.72,2.93,;3,5.97,;2.65,4.82,;3.7,3.7,;3.24,2.21,;1.74,1.87,;1.52,.37,;.18,-.4,;-.81,,;-1.5,1.28,;-.79,2.68,;-1.84,3.81,;-1.39,5.27,;.1,5.61,;1.15,4.48,;.69,3,;5.16,4.04,;5.59,5.56,;7.12,5.92,;7.21,4.43,;6.03,4.11,;6.23,2.87,;7.76,3.25,;8.21,4.78,)|
[H][C@@]1(CN2CCC1CC2)N1C(=O)c2cccc3c(N)c(Cl)cc(C1=O)c23 |wU:1.10,wD:1.0,THB:9:1:5.4:7.8,(8.46,-2.1,;7.7,-.77,;8.72,.25,;10.55,.65,;10.79,1.7,;9.8,1.07,;9.5,-.27,;10.83,-1.55,;11.88,-.61,;6.32,-1.48,;6.37,-3.09,;7.72,-3.84,;5.05,-3.86,;5.07,-5.39,;3.73,-6.18,;2.39,-5.41,;2.38,-3.87,;1.05,-3.09,;-.3,-3.87,;1.05,-1.55,;-.28,-.78,;2.38,-.78,;3.72,-1.57,;5.03,-.79,;5.01,.75,;3.73,-3.09,)|
CN1CCC(CC1)N1C(=O)c2cccc3c(N)c(Cl)cc(C1=O)c23
[H][C@]1(CN2CCC1CC2)N1C(=O)c2cccc3c(N)c(Cl)cc(C1=O)c23 |wU:1.0,wD:1.10,THB:9:1:5.4:7.8,(6.83,1.19,;7.23,-.29,;8.25,.72,;10.09,1.11,;10.32,2.17,;9.33,1.54,;9.03,.2,;10.37,-1.08,;11.41,-.14,;5.85,-1.01,;5.9,-2.62,;7.25,-3.37,;4.57,-3.39,;4.61,-4.92,;3.26,-5.71,;1.93,-4.94,;1.92,-3.4,;.58,-2.63,;-.76,-3.4,;.58,-1.08,;-.75,-.31,;1.92,-.31,;3.25,-1.11,;4.56,-.33,;4.54,1.22,;3.26,-2.63,)|
CN1CC2CC(CC(C1)N2C)NC(=O)N1CC(C)(C)c2ccccc12 |TLB:11:5:9:1.8.2|
CCN1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:12:6:10:2.9.3|
CCCCN1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:14:8:12:4.11.5|
CN1C2CC(CC1CN(C2)C(=O)c1ccccc1)NC(=O)N1CC(C)(C)c2ccccc12 |THB:18:4:1:8.7.9|
CN1C2CC(CC1CN(C2)C(C)=O)NC(=O)N1CC(C)(C)c2ccccc12 |THB:13:4:1:8.7.9|
CN1C2CC(CC1CN(Cc1ccccc1)C2)NC(=O)c1nn(C)c2ccccc12 |THB:17:4:1:8.7.16|
CN1C2CNCC1CC(C2)NC(=O)N1CC(C)(C)c2ccccc12 |THB:10:8:1:4.3.5|
CCCCN1CC2CC(CC(C1)N2C)NC(=O)N1CC(C)(C)c2ccccc12 |TLB:14:8:12:4.11.5|
CC(C)N1CC2CC(CC(C1)N2C)NC(=O)N1CC(C)(C)c2ccccc12 |TLB:13:7:11:3.10.4|
CC(C)N1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:13:7:11:3.10.4|
CCN1CC2CC(CC(C1)N2C)NC(=O)N1CC(C)(C)c2ccccc12 |TLB:12:6:10:2.9.3|
CC(C)CN1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:14:8:12:4.11.5|
CCCN1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:13:7:11:3.10.4|
Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc12 |wU:9.8,(10.51,-11.56,;10.03,-10.1,;10.93,-8.84,;10,-7.6,;10.47,-6.14,;9.44,-4.99,;11.98,-5.81,;13.01,-6.95,;12.45,-4.34,;13.94,-4.02,;14.41,-2.55,;15.91,-2.22,;16.95,-3.36,;16.47,-4.83,;14.97,-5.16,;16.06,-4.06,;14.82,-3.32,;8.55,-8.09,;7.21,-7.32,;5.88,-8.09,;5.88,-9.63,;7.21,-10.4,;8.56,-9.63,)|
Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc12 |wD:9.8,(9.31,-11.63,;8.84,-10.16,;9.73,-8.91,;8.82,-7.65,;9.29,-6.2,;8.25,-5.05,;10.79,-5.85,;11.84,-7,;11.27,-4.4,;12.77,-4.05,;13.23,-2.6,;14.74,-2.27,;15.78,-3.41,;15.3,-4.87,;13.8,-5.2,;14.89,-4.1,;13.64,-3.35,;7.35,-8.14,;6.02,-7.37,;4.68,-8.16,;4.68,-9.7,;6.02,-10.47,;7.37,-9.69,)|
CN1CCC(CC1)c1c[nH]c2ccc(cc12)-n1cnnc1
CN(C)CCc1c[nH]c2ccc(cc12)-n1cnnc1