BindingDB logo
myBDB logout

1570 SMILES Strings for Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit

Compound NameSMILES String
BDBM50450162 CN1[C@@H](CC[C@H]1c1ccccc1)c1cc(C)no1
BDBM50450163 C[C@@H]1CC[C@H](N1C)c1cc(C)no1
BDBM50450167 C[C@H]1CCN(C)[C@@H]1c1cc(C)no1
BDBM50450168 C[C@H]1CC[C@H](N1C)c1cc(C)no1
BDBM50450169 CN1CC[C@H](CO)[C@H]1c1cc(C)no1
BDBM50450170 CN1[C@@H](CC[C@@H]1c1ccccc1)c1cc(C)no1
BDBM50450161 CCCC[C@@H]1CC[C@H](N1C)c1cc(C)no1
BDBM50450164 CN1CC[C@H](COC(=S)Oc2ccccc2)[C@H]1c1cc(C)no1
BDBM50450165 COC(=O)CC1CC[C@H](N1C)c1cc(C)no1
BDBM50450166 CCCC[C@H]1CC[C@H](N1C)c1cc(C)no1
BDBM10759 CC(=O)OCC[N+](C)(C)C
BDBM12349 CNCC#Cc1cccnc1
BDBM50450711 [O-][N+](=O)c1cncc(OC[C@@H]2CCN2)c1
BDBM50450712 CCOc1cncc(OC[C@@H]2CCN2)c1
BDBM50450713 CCCc1cncc(OC[C@@H]2CCN2)c1
BDBM50450717 Clc1ncc(OC[C@@H]2CCN2)cc1Br
BDBM50450720 N#Cc1cncc(OC[C@@H]2CCN2)c1
BDBM50450721 Clc1ncccc1OC[C@H]1CCN1
BDBM50450724 Oc1cncc(OC[C@H]2CCN2)c1
BDBM50450725 Clc1ccncc1OC[C@H]1CCN1
BDBM50450728 Cc1cncc(OC[C@@H]2CCN2)c1
BDBM50450730 Clc1ccncc1OC[C@@H]1CCN1
BDBM50450733 Fc1ncccc1OC[C@H]1CCN1
BDBM50450734 Clc1ncc(OC[C@@H]2CCN2)cc1-c1ccccc1
BDBM50450738 Nc1cncc(OC[C@@H]2CCN2)c1
BDBM50450739 CC(=O)NCc1cncc(OC[C@@H]2CCN2)c1
BDBM50450740 N#Cc1ccc(OC[C@@H]2CCN2)cn1
BDBM50450741 COc1ccc(OC[C@@H]2CCN2)cn1
BDBM50450744 Brc1ccc(OC[C@H]2CCN2)cn1
BDBM50450745 [H][C@@]1(C)CN[C@H]1COc1ccc(Cl)nc1
BDBM50450749 NCc1cncc(OC[C@@H]2CCN2)c1
BDBM50450716 Cc1nc(Cl)ccc1OC[C@@H]1CCN1
BDBM50450719 Fc1ccc(OC[C@@H]2CCN2)cn1
BDBM50450729 Cc1ccc(OC[C@@H]2CCN2)cn1
BDBM50450737 Cc1cncc(OC[C@H]2CCN2)c1
BDBM50450746 Cc1ncccc1OC[C@@H]1CCN1
BDBM50450710 Clc1cc(OC[C@@H]2CCN2)cnc1Cl
BDBM50450714 CCc1ccc(OC[C@@H]2CCN2)cn1
BDBM50450715 CCc1cncc(OC[C@@H]2CCN2)c1
BDBM50450718 Cc1ccc(OC[C@H]2CCN2)cn1
BDBM50450722 Clc1ncccc1OC[C@@H]1CCN1
BDBM50450723 Clc1cncc(OC[C@@H]2CCN2)c1
BDBM50450726 Brc1ccc(OC[C@@H]2CCN2)cn1
BDBM50450727 COc1ccc(OC[C@H]2CCN2)cn1
BDBM50450731 Brc1cncc(OC[C@@H]2CCN2)c1
BDBM50450732 C(Oc1ccc(nc1)-c1ccccc1)[C@@H]1CCN1
BDBM50450735 FC(F)(F)c1cncc(OC[C@@H]2CCN2)c1
BDBM50450736 C=Cc1ccc(OC[C@@H]2CCN2)cn1
BDBM50450742 CC1(C)CN[C@H]1COc1ccc(Cl)nc1
BDBM50450743 Fc1cncc(OC[C@@H]2CCN2)c1
BDBM50450747 Clc1cncc(OC[C@H]2CCN2)c1
BDBM50450748 Fc1ccc(OC[C@H]2CCN2)cn1
BDBM50001698 [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r|
BDBM50001701 [H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
BDBM50001695 [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
BDBM50001725 [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r|
BDBM50001704 [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r|
BDBM50001730 [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
BDBM50451795 CN1CCN=C1c1cccnc1 |c:4|
BDBM50451791 CN1CCN=C1Cc1ccc(nc1)-c1ccccc1 |c:4|
BDBM50451792 C(N1CCN=C1Cc1cccnc1)c1ccccc1 |c:4|
BDBM50451793 CN1CCN=C1Cc1cnc2ccccc2c1 |c:4|
BDBM50451796 CCN1CCN=C1Cc1cccnc1 |c:5|
BDBM50451799 CN1CCCC1c1ccc(nc1)-c1ccccc1
BDBM50451802 C(N1CCCC1c1cccnc1)c1ccccc1
BDBM50452053 Clc1ccc(cn1)C1CC2CCC1N2CCCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:14:13:7.8:11.10,24:22:17:20.19,THB:4:7:13:11.10|
BDBM50452055 Clc1ccc(cn1)C1CC2CCC1N2CCCCCCCCCCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:14:13:7.8:11.10,31:29:24:27.26,THB:23:24:29.30:27.26,4:7:13:11.10|
BDBM50451803 CN1CCCC1c1cccnc1C
BDBM50451805 CCN1CCCC1c1cccnc1
BDBM46858 COC(=O)C1=CCCN(C)C1 |t:4|
BDBM50001696 [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(C)C)C(O)=O)[C@H](C)O |r|
BDBM50001699 [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
BDBM50001700 [H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
BDBM50001702 [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r|
BDBM50001711 [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r|
BDBM50001731 [H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r|
BDBM82546 CNC(=O)OCC[N+](C)(C)C
BDBM82068 CN1CCC[C@@H]1c1cccnc1 |r|
BDBM82070 CN1CCC[C@H]1c1cccnc1 |r|
BDBM86544 CN1CCCC1c1cncc(c1)C#C
BDBM86234 CN[C@H](C)Cc1ccc2OCOc2c1 |r|
BDBM86310 CN(C)CCOC(=O)N(C)C
BDBM86312 CN(C)C(=O)OCC[N+](C)(C)C
BDBM85330 Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
BDBM85332 CN[C@@H](C)Cc1ccc2OCOc2c1 |r|
BDBM50006612 Ic1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2 |(44.32,-23.01,;44.94,-21.6,;44.03,-20.36,;44.67,-18.95,;46.2,-18.79,;47.11,-20.02,;46.47,-21.43,;48.56,-19.55,;49.9,-20.32,;51.24,-19.55,;51.24,-18.01,;49.9,-17.23,;48.57,-18.01,;47.11,-17.53,;47.42,-16.02,;45.96,-16.51,;52.58,-17.23,;53.78,-18.19,;55.28,-17.85,;55.94,-16.47,;55.28,-15.07,;53.78,-14.73,;52.58,-15.68,;53.87,-15.71,;54.51,-17.29,)|
BDBM50006614 Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2 |(29.18,-11.93,;29.8,-10.52,;28.89,-9.28,;29.53,-7.87,;31.06,-7.71,;31.96,-8.94,;31.33,-10.35,;33.42,-8.47,;34.76,-9.24,;36.09,-8.47,;36.1,-6.93,;34.75,-6.15,;33.43,-6.93,;31.96,-6.45,;32.28,-4.94,;30.81,-5.42,;37.43,-6.15,;38.63,-7.11,;40.13,-6.77,;40.8,-5.39,;40.13,-3.99,;38.63,-3.65,;37.43,-4.6,;38.72,-4.63,;39.36,-6.21,)|
BDBM50006616 Fc1ccc(N2CCN3CCC2CC3)c2-c3ccccc3S(=O)(=O)c12 |(8.37,-3.33,;8.37,-4.88,;9.72,-5.65,;9.71,-7.19,;8.37,-7.96,;8.37,-9.51,;7.02,-10.23,;6.74,-11.75,;7.75,-12.9,;9.3,-12.84,;10.2,-11.6,;9.8,-10.12,;9.26,-11.29,;7.57,-11.26,;7.04,-7.19,;5.58,-7.67,;4.95,-9.07,;3.42,-9.24,;2.51,-8,;3.14,-6.59,;4.68,-6.43,;5.58,-5.18,;5.9,-3.67,;4.43,-4.15,;7.05,-5.65,)|
BDBM50006629 [H][C@]12CCN3CCc4cc5OCOc5cc4[C@]13CCCC2 |r|
BDBM50006633 COc1cc2CCN3CCCC3c2cc1OC
BDBM50006635 COc1cc2C3CCCN3CCc2cc1O
BDBM50006639 COc1cc2CN(C)CCc2cc1O
BDBM50006642 CCCCC1N(C)CCc2cc(OC)c(OC)cc12
BDBM50006644 COc1cc2CCN(C)C(c3ccccc3)c2cc1OC
BDBM50006646 COc1ccc(cc1OC)C1N(C)CCc2cc(OC)c(OC)cc12
BDBM50006648 CO[C@@H]1C[C@]23N(CC=C2C=C1)CCc1cc(OC)c(OC)cc31 |r,c:7,10|
BDBM50451790 CN1CCN=C1Cc1cccnc1C |c:4|
BDBM50451794 CN1CCCC1c1cnc2ccccc2c1
BDBM50451797 CN1CCN=C1Cc1ccc(Br)nc1 |c:4|
BDBM50451798 COc1ccc(CC2=NCCN2C)cn1 |t:7|
BDBM50451800 C(C1=NCCN1)c1cccnc1 |t:1|
BDBM50451801 COc1ccc(cn1)C1CCCN1C
BDBM50451804 CN1CCN=C1Cc1ccc(Cl)nc1 |c:4|
BDBM50452054 Clc1ccc(cn1)C1CC2CCC1N2CCCCCCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:14:13:7.8:11.10,27:25:20:23.22,THB:19:20:25.26:23.22,4:7:13:11.10|
BDBM50452056 Clc1ccc(cn1)C1CC2CCC1N2CCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:23:21:16:19.18,14:13:7.8:11.10,THB:4:7:13:11.10,15:16:21.22:19.18|
BDBM50452057 [I-].CCCCCCCCC[n+]1cccc(C)c1
BDBM50452058 [I-].CCCCCCCCCC[n+]1cccc(C)c1
BDBM50006613 Fc1cccc2-c3ccc(cc3S(=O)(=O)c12)N1CCN2CCC1CC2 |(1.16,-6.38,;2.07,-7.63,;1.43,-9.05,;2.34,-10.28,;3.87,-10.12,;4.51,-8.71,;5.96,-8.23,;7.3,-9.01,;8.63,-8.24,;8.64,-6.69,;7.3,-5.92,;5.97,-6.69,;4.51,-6.22,;4.82,-4.71,;3.36,-5.19,;3.6,-7.47,;9.98,-5.92,;11.17,-6.88,;12.67,-6.54,;13.34,-5.16,;12.67,-3.76,;11.18,-3.42,;9.98,-4.37,;11.27,-4.4,;11.9,-5.97,)|
BDBM50006615 Fc1c2c(ccc1N1CCN3CCC1CC3)-c1ccccc1S2(=O)=O |(48.93,-4.76,;48.93,-6.3,;47.61,-7.07,;47.6,-8.61,;48.93,-9.39,;50.27,-8.62,;50.28,-7.07,;51.61,-6.3,;52.81,-7.26,;54.31,-6.92,;54.98,-5.54,;54.31,-4.14,;52.81,-3.8,;51.61,-4.75,;52.9,-4.78,;53.54,-6.35,;46.14,-9.09,;45.51,-10.5,;43.98,-10.67,;43.07,-9.43,;43.7,-8.02,;45.24,-7.85,;46.14,-6.6,;46.46,-5.09,;44.99,-5.57,)|
BDBM109773 C1CCC(=NC1)c1cccnc1 |c:3|
BDBM50006628 [H][C@]12CCN3CCc4cc(OC)c(OC)cc4[C@]13CCCC2 |r|
BDBM50006631 [H][C@]12CCN3CCc4cc(OC)c(O)cc4[C@]13CCCC2 |r|
BDBM50006632 Br.[H][C@]12CCN3CCc4cc(O)c(O)cc4[C@]13CCCC2 |r|
BDBM50006630 [H][C@]12CCN3CCc4cc(O)c(OC)cc4[C@]13CCCC2 |r|
BDBM50006634 C1CC2N(C1)CCc1cc3OCOc3cc21
BDBM50006636 COc1cc2CCN3CCCC3c2cc1O
BDBM50006637 Br.Oc1cc2CCN3CCCC3c2cc1O
BDBM50006640 COc1cc2CCN(C)Cc2cc1O
BDBM50006638 CN1CCc2cc3OCOc3cc2C1
BDBM50006641 CCC1N(C)CCc2cc(OC)c(OC)cc12
BDBM50006643 COc1cc2CCN(C)C(C3CCCCC3)c2cc1OC
BDBM50006645 COc1cccc(c1)C1N(C)CCc2cc(OC)c(OC)cc12
BDBM50000483 CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12 |THB:10:8:1:3.5.4|
BDBM50004656 C[N+](C)(C)CCOC(N)=O
BDBM50004108 CN1CCCC1c1cccnc1
BDBM50010588 CNC(C)Cc1ccc2OCOc2c1
BDBM50454932 CC(=O)O[C@@H]1CCC2CCC1N2 |r,THB:3:4:11:9.8|
BDBM50454933 COC(=O)[C@H]1CC2NC1CC[C@H]2O |r,TLB:2:4:7:11.9.10,THB:12:11:7:4.5|
BDBM50454934 CC(=O)O[C@H]1CCC2CCC1N2 |r,THB:3:4:11:9.8|
BDBM50454935 COC(=O)[C@H]1CC2NC1CC[C@@H]2O |r,TLB:2:4:7:11.9.10,THB:12:11:7:4.5|
BDBM50014647 CN1CCc2cc(O)c(O)cc2C1
BDBM50014648 COc1cc2CCN(C)Cc2cc1OC
BDBM50014210 CC(N)Cc1c[nH]c2ccccc12
BDBM50023328 C1CNC(C1)c1cccnc1
BDBM50023330 CC(=O)C1=CCCC2CCC1N2 |t:3,THB:1:3:11:9.8|
BDBM50023331 C1CC2NC1CCc1ccncc21
BDBM50026461 C1CCC(NC1)c1cccnc1
BDBM50026220 C[N+](C)(C)CCO
BDBM50455133 Ic1ccc(OC[C@@H]2CCN2)cn1
BDBM50035398 CN1CCC[C@H]1c1cc(C)no1 |r|
BDBM50035415 C1CN[C@@H](C1)c1cccnc1
BDBM50455134 Brc1ncccc1OC[C@@H]1CCN1
BDBM50455135 Ic1ncccc1OC[C@@H]1CCN1
BDBM50455433 Clc1ccc(nn1)N1CC2CCC(C1)N2 |TLB:4:7:14:10.11|
BDBM50038416 C[N+](C)(C)CCCCCC[N+](C)(C)C
BDBM50049756 CN1CCC[C@H]1COc1cccnc1
BDBM50049757 Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
BDBM50049750 C(Oc1cccnc1)[C@@H]1CCN1 |r|
BDBM50048392 CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
BDBM50052593 CN1CCC[C@H]1c1cncc(c1)C#C
BDBM50056147 Cc1ncccc1OC[C@@H]1CCCN1
BDBM50056148 CN1CCC[C@H]1COc1cccnc1C
BDBM50061561 CNCC\C=C\c1cccnc1
BDBM50061562 CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1 |t:4,11|
BDBM50061564 COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC)c1 |c:11|
BDBM50061567 C[N+]1(C)CCN(CC1)c1ccccc1
BDBM50062639 Clc1ccc(OC[C@@H]2CCN2)cn1
BDBM50062641 Clc1ccc(OC[C@H]2CCN2)cn1 |r|
BDBM50060582 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
BDBM50066788 Fc1ncccc1OC[C@@H]1CCN1
BDBM50066789 Ic1cncc(OC[C@@H]2CCN2)c1
BDBM50064609 CC(=O)OC1CC2CCCC1N2 |TLB:3:4:11:9.8.7|
BDBM50064612 CN1C2CC(OC(C)=O)C1CCC2 |THB:5:4:1:10.12.11|
BDBM50064613 COC(=O)C1CC2CCCC1N2 |THB:2:4:11:9.8.7|
BDBM50064614 COC(=O)C1=CCC2CCC1N2C |t:4,THB:2:4:11:9.8|
BDBM50069853 CN1CCC[C@H]1COc1cccnc1I
BDBM50069854 CCN(CC)C(=O)c1ccncc1OC[C@@H]1CCCN1C
BDBM50069826 CN1CCC[C@H]1COc1ccc(C)nc1
BDBM50069827 CN1CCC[C@H]1COc1cncc(Br)c1
BDBM50069828 CN1CCC[C@H]1COc1cnccc1C
BDBM50069829 COC(=O)c1cncc(OC[C@@H]2CCCN2C)c1
BDBM50069830 CCNc1cncc(OC[C@@H]2CCCN2C)c1
BDBM50069831 CN1CCC[C@H]1COc1cccnc1Br
BDBM50069832 CN1CCC[C@H]1COc1cncc(c1)C(=O)N1CCCC1
BDBM50069833 CCCc1cncc(OC[C@@H]2CCCN2C)c1
BDBM50069834 CCCCCCc1cncc(OC[C@@H]2CCCN2C)c1
BDBM50069835 CN1CCC[C@H]1COc1cnccc1Br
BDBM50069836 CN1CCC[C@H]1COc1cncc(c1)C(F)(F)F
BDBM50069837 CCc1cncc(OC[C@@H]2CCCN2C)c1
BDBM50069838 CN1CCC[C@H]1COc1cc(Br)c[n+]([O-])c1
BDBM50069839 CN1CCC[C@H]1COc1cncc(C)c1
BDBM50069840 CN1CCC[C@H]1COc1ccc(Br)nc1
BDBM50069841 CN1CCC[C@H]1COc1cncc(c1)C(C)=O
BDBM50069842 CN1CCC[C@H]1COc1cccnc1[N+]([O-])=O
BDBM50069843 CN1CCC[C@H]1COc1ccc(Cl)nc1
BDBM50069844 CN1CCC[C@H]1COc1cncc(F)c1
BDBM50069845 CSc1ncccc1OC[C@@H]1CCCN1C
BDBM50069846 CCCCc1cncc(OC[C@@H]2CCCN2C)c1
BDBM50069847 CN1CCC[C@H]1COc1cncc(c1)[N+]([O-])=O
BDBM50069848 CN1CCC[C@H]1COc1cncc(N)c1
BDBM50069849 CN1CCC[C@H]1COc1ccc(CO)nc1
BDBM50069850 CN1CCC[C@H]1COc1ccc(F)nc1
BDBM50069851 CN1CCC[C@H]1COc1cncc(Cl)c1
BDBM50069852 CC(C)Cc1cncc(OC[C@@H]2CCCN2C)c1
BDBM50071366 COc1cc2CCC3CCNC3c2cn1
BDBM50072110 C(Oc1cncc(c1)-c1ccccc1)[C@@H]1CCN1
BDBM50079453 CN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:8:6:1:4.3,0:1:6.7:4.3|
BDBM50079454 C1CC(N1)c1cccnc1
BDBM50079455 C[N+](C)(C)C
BDBM50079456 C1CN2CCC1CC2c1cccnc1 |(15.84,-6.24,;14.49,-7,;16.04,-8.15,;16.81,-6.8,;16.04,-5.47,;14.49,-5.47,;13.72,-6.8,;14.49,-8.15,;13.17,-8.93,;11.82,-8.15,;10.5,-8.95,;10.5,-10.47,;11.82,-11.27,;13.17,-10.47,)|
BDBM50079457 CN1CCCCC1c1cccnc1
BDBM50078044 Clc1ccc(Cn2ccsc2=N)cn1
BDBM50078048 NC1=NCCN1Cc1ccc(Cl)nc1 |t:1|
BDBM50078056 CN1CCCC1c1ccc(Cl)nc1
BDBM50081473 CN1CCC(C1)Oc1cncnc1
BDBM50081474 CN1CC[C@H]1COc1ccc(Cl)nn1
BDBM50081475 CN1CCC[C@H]1COc1cnccn1
BDBM50081476 Clc1ccc(OC[C@@H]2CCN2)nn1
BDBM50081477 CN1CCC(C1)Oc1ccc(Cl)nn1
BDBM50081478 CN1CC[C@H]1COc1cccnn1
BDBM50081479 CN1CCC[C@H]1COc1cccnn1
BDBM50081480 C(CN1CCCC1)Oc1cccnc1
BDBM50081481 CN1CCC[C@@H]1COc1ccc(Cl)nn1
BDBM50081482 CN1CCC(C1)OCc1cccnc1
BDBM50081483 CN1CC[C@H](C1)Oc1cccnc1
BDBM50081484 CN1CC[C@@H](C1)Oc1cccnc1
BDBM50081485 CN1CCC(C1)Oc1cnccn1
BDBM50081486 C(CN1CCCC1)Oc1ccccn1
BDBM50081487 CN1CC[C@H]1COc1cncnc1
BDBM50081488 CN1CCC[C@@H]1COc1cnccn1
BDBM50081489 C(CN1CCCC1)Oc1ncccn1
BDBM50081490 CN1CCC[C@H]1COc1cncnc1
BDBM50081491 Clc1ccc(OCCN2CCCC2)nn1
BDBM50081492 CN1CCC[C@H]1COc1ccncc1
BDBM50081493 CN1CCC(C1)Oc1ccccn1
BDBM50081494 C(CN1CCCC1)Oc1cnccn1
BDBM50081495 CN1CCC[C@H]1COc1ncccn1
BDBM50081496 C(Oc1cncnc1)[C@@H]1CCN1
BDBM50080814 CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
BDBM50080818 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 |r|
BDBM50080821 CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1
BDBM50081497 CN1CCC[C@H]1COc1ccc(Cl)nn1
BDBM50081498 CN1CCC[C@H]1COc1ccccn1
BDBM50080826 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1\C=C\c1ccccc1
BDBM50084054 CN1CCC=C(C1)c1ccc(Cl)nc1 |c:4|
BDBM50088632 CN1CCC(C1)Oc1cccnc1
BDBM50088633 COc1cccc(c1)-c1cncc(O[C@@H]2CCNC2)c1
BDBM50088634 Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccccc1
BDBM50088635 CCN1CCC(C1)Oc1cccnc1
BDBM50088636 C1C[C@H](CN1)Oc1cccnc1
BDBM50088637 C#Cc1cncc(O[C@@H]2CCNC2)c1
BDBM50088638 C1NCC1Oc1cccnc1
BDBM50088639 Cc1cc(O[C@@H]2CCNC2)cnc1Cl
BDBM50088640 CC(C)N1CCC(C1)Oc1cccnc1
BDBM50088641 Clc1ncc(O[C@@H]2CCNC2)cc1C=C
BDBM50088642 C1C[C@H](CN1)Oc1cncc(c1)-c1ccccc1
BDBM50088643 Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccncc1
BDBM50088644 C1C[C@@H](CN1)Oc1cccnc1
BDBM50088645 N#Cc1ccc(cc1)-c1cncc(O[C@@H]2CCNC2)c1
BDBM50088646 C1C[C@H](CN1)Oc1cncc(c1)-c1ccncc1
BDBM50088647 C=Cc1cncc(O[C@@H]2CCNC2)c1
BDBM50088648 Clc1ncc(O[C@@H]2CCNC2)cc1Br
BDBM50088649 Clc1cccc(c1)-c1cncc(O[C@@H]2CCNC2)c1
BDBM50088650 Clc1ncc(O[C@@H]2CCNC2)cc1C#C
BDBM50088651 Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccc(cc1)C#N
BDBM50088431 C1CNCC(C1)Oc1cccnc1
BDBM50088438 C1CNCCN(C1)c1cccnc1
BDBM50088442 C1CC(CN1)Oc1cccnc1
BDBM50088450 C=COc1cncc(c1)N1CCCNCC1
BDBM50088453 CCOc1cc(cnc1Br)N1CCCNCC1
BDBM50088454 Brc1ccc(cn1)N1CCCNCC1
BDBM50088456 COc1cc(cnc1Cl)N1CCCNCC1
BDBM50088630 COc1cccc(c1)-c1cc(O[C@@H]2CCNC2)cnc1Cl
BDBM50088631 Clc1cccc(c1)-c1cc(O[C@@H]2CCNC2)cnc1Cl
BDBM50094968 CN1CCN=C1Cc1cccnc1 |c:4|
BDBM50093251 O=C1OCC2(CN3CCC2CC3)O1 |TLB:3:4:10.11:8.7,THB:12:4:10.11:8.7,(9.83,-3.22,;8.26,-3.72,;7.75,-5.29,;6.11,-5.29,;5.59,-3.72,;4.41,-4.35,;3.8,-3.05,;2.1,-3.6,;2.73,-2.49,;4.54,-2.05,;4.92,-1.03,;3.8,-1.8,;6.93,-2.75,)|
BDBM50093252 O=C1NCC2(CN3CCC2CC3)N1 |TLB:3:4:10.11:8.7,THB:12:4:10.11:8.7,(24.72,-6.48,;23.15,-7,;22.63,-8.57,;20.98,-8.57,;20.48,-7,;19.28,-7.62,;18.67,-6.32,;16.97,-6.87,;17.6,-5.76,;19.41,-5.32,;19.8,-4.3,;18.67,-5.07,;21.81,-6.02,)|
BDBM50093253 CN1CC2(CN3CCC2CC3)OC1=O |TLB:2:3:9.10:7.6,THB:11:3:9.10:7.6,(8.37,-6.07,;7.28,-4.97,;5.74,-4.97,;5.25,-3.5,;4.14,-4.08,;3.57,-2.86,;1.97,-3.38,;2.56,-2.34,;4.26,-1.93,;4.62,-.97,;3.57,-1.69,;6.51,-2.58,;7.76,-3.5,;9.23,-3.02,)|
BDBM50093255 O=C1NCC2(CN3CCC2CC3)O1 |(13.73,-1.27,;14.13,.22,;13.16,1.42,;14.01,2.72,;15.5,2.31,;15.5,3.85,;16.83,4.63,;18.16,3.85,;18.16,2.31,;16.83,1.55,;16.25,2.54,;17.59,3.3,;15.58,.77,)|
BDBM50093258 CN1C(=O)NCC11CN2CCC1CC2 |TLB:5:6:12.13:10.9,THB:1:6:12.13:10.9,(20.42,-4.1,;20.42,-5.64,;21.67,-6.55,;23.15,-6.07,;21.19,-8.03,;19.64,-8.03,;19.18,-6.55,;18.05,-7.14,;17.48,-5.92,;15.89,-6.44,;16.48,-5.39,;18.17,-4.98,;18.54,-4.03,;17.48,-4.75,)|
BDBM50093259 CCN1CC2(CN3CCC2CC3)OC1=O |TLB:3:4:10.11:8.7,THB:12:4:10.11:8.7,(7.97,-7.56,;8.38,-6.07,;7.29,-4.98,;5.75,-4.98,;5.26,-3.5,;4.15,-4.09,;3.57,-2.87,;1.98,-3.39,;2.56,-2.35,;4.27,-1.93,;4.63,-.97,;3.57,-1.7,;6.52,-2.59,;7.77,-3.5,;9.25,-3.03,)|
BDBM50097591 CN1CCC[C@H]1COc1cncc(c1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F
BDBM50097593 CN1CCC[C@H]1COc1cncc(c1)-c1ccc2ccccc2c1
BDBM50097594 CN1CCC[C@H]1COc1cncc(c1)-c1cnc2ccccc2c1
BDBM50097595 CN1CCC[C@H]1COc1cncc(c1)-c1ccccc1C=O
BDBM50097596 CN1CCC[C@H]1COc1cncc(\C=C\c2ccncc2)c1
BDBM50097597 CN1CCC[C@H]1COc1cncc(c1)-c1ccc(F)c(Cl)c1
BDBM50097598 CN1CCC[C@H]1COc1cncc(c1)-c1cc2ccccc2n1C
BDBM50097599 CN1CCC[C@H]1COc1cncc(c1)-c1cccc(c1)[N+]([O-])=O
BDBM50097600 CN1CCC[C@H]1COc1cncc(c1)-c1ccc(cc1)C(F)(F)F
BDBM50097601 CN1CCC[C@H]1COc1cncc(\C=C\c2ccccc2)c1
BDBM50097602 CN1CCC[C@H]1COc1cncc(CCc2ccccc2)c1
BDBM50097604 COc1ccc(cc1)-c1cncc(OC[C@@H]2CCCN2C)c1
BDBM50097605 CN1CCC[C@H]1COc1cncc(c1)-c1cccc2ccccc12
BDBM50097606 CN1CCC[C@H]1COc1cncc(c1)-c1ccc(F)cc1
BDBM50097607 CN1CCC[C@H]1COc1cncc(c1)-c1ccc(C)cc1
BDBM50097608 CN1CCC[C@H]1COc1cncc(c1)-c1ccc(Cl)cc1
BDBM50097609 CN1CCC[C@H]1COc1cncc(c1)-c1cccc(N)c1
BDBM50097610 CN1CCC[C@H]1COc1cncc(c1)-c1ccccc1C
BDBM50097613 CN1CCC[C@H]1COc1cncc(c1)C#Cc1ccccc1
BDBM50097614 CN1CCC[C@H]1COc1cncc(c1)-c1cc2ccccc2o1
BDBM50097615 CN1CCC[C@H]1COc1cncc(c1)C#Cc1ccc(C)cc1
BDBM50097616 CN1CCC[C@H]1COc1cncc(c1)-c1ccc(Cl)cc1Cl
BDBM50097617 CN1CCC[C@H]1COc1cncc(CCc2ccncc2)c1
BDBM50096711 O=C(OC1CN2CCC1CC2)n1ccc2ccccc12 |THB:2:3:9.10:7.6,(7.39,-10.08,;8.5,-8.89,;9.81,-9.66,;11.07,-10.94,;10.28,-12.18,;11.95,-11.29,;13.58,-12.25,;14.4,-11.1,;12.81,-10.15,;12.81,-9.03,;11.95,-9.89,;8.08,-7.22,;9.43,-6.44,;9.43,-4.92,;6.74,-4.9,;5.39,-4.15,;4.07,-4.93,;4.07,-6.44,;5.39,-7.22,;6.74,-6.44,)|
BDBM50096713 O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12 |THB:2:3:9.10:7.6,(10.78,-2.61,;10.78,-4.18,;12.1,-4.96,;13.37,-6.22,;12.58,-7.47,;14.26,-6.58,;15.87,-7.55,;16.69,-6.38,;15.12,-5.43,;15.11,-4.33,;14.26,-5.17,;9.44,-4.93,;9.44,-6.45,;8.09,-7.22,;6.74,-6.45,;5.4,-7.22,;4.07,-6.45,;4.07,-4.94,;5.4,-4.15,;6.74,-4.9,)|
BDBM50097592 CN1CCC[C@H]1COc1cncc(c1)-c1cccs1
BDBM50097603 CN1CCC[C@H]1COc1cncc(c1)-c1ccco1
BDBM50097611 CN1CCC[C@H]1COc1cncc(c1)-c1cncnc1
BDBM50097612 CN1CCC[C@H]1COc1cncc(c1)-c1cccnc1
BDBM50097618 CN1CCC[C@H]1COc1cncc(c1)-c1ccccc1
BDBM50096712 C[N+]1(C)C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12 |TLB:10:8:1:4.5|
BDBM50095649 [O-][N+](=O)N=C1NCCN1Cc1cnc(Cl)c(c1)N=[N+]=[N-] |w:3.2|
BDBM50099562 CN1CC[C@@H]2CCc3ccncc3[C@H]12
BDBM50099564 CN1CC[C@H]2CCc3ncccc3[C@@H]12
BDBM50100706 CN1CCCC1c1ccc(Br)nc1
BDBM50100707 Fc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50100708 FC(F)(F)OS(=O)(=O)c1ccc(cn1)C1CC2CCC1N2 |THB:11:14:20:18.17|
BDBM50100709 CN1CCCC1c1ccc(F)nc1
BDBM50100710 CN1CCCC1c1ccc(=O)[nH]c1
BDBM50100711 CN(C)c1ccc(cn1)C1CC2CCC1N2 |THB:6:9:15:13.12|
BDBM50100712 Ic1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50100713 Nc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50100714 O=c1ccc(c[nH]1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50100715 Brc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50100716 CN1CCCC1c1ccc(N)nc1
BDBM50100717 C1CC2NC1CC2c1cccnc1 |THB:7:6:3:1.0|
BDBM50106488 Fc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |THB:4:13:19:17.16|
BDBM50106490 Clc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |THB:4:13:19:17.16|
BDBM50110258 Clc1ccc(cn1)C1=CCC[C@H]2CCC1N2 |t:8,THB:4:7:15:13.12|
BDBM50110259 C1CC2N[C@H]1CCC=C2c1cncnc1 |c:8,THB:9:8:3:1.0|
BDBM50110260 C1CC2N[C@H]1CCC=C2c1cccnc1 |c:8,THB:9:8:3:1.0|
BDBM50110262 C1CC2N[C@H]1CCC=C2c1ccnnc1 |c:8,THB:9:8:3:1.0|
BDBM50110263 C1CC2N[C@H]1CCC=C2c1cnccn1 |c:8,THB:9:8:3:1.0|
BDBM50108392 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
BDBM50115808 CN(C)CCOc1cccnc1
BDBM50115811 CCN(C)CCOc1cccnc1
BDBM50115825 CCN(C)Cc1cccnc1
BDBM50114754 Clc1ncc(Cn2ccsc2=N)cc1N=[N+]=[N-]
BDBM50114755 [O-][N+](=O)[CH-]c1[nH]cc[n+]1Cc1cnc(Cl)c(c1)N=[N+]=[N-]
BDBM50114756 [O-][N+](=O)Nc1nccn1Cc1cnccc1N=[N+]=[N-]
BDBM50114757 [O-][N+](=O)\N=c1/sccn1Cc1ccc(Cl)nc1
BDBM50114758 [O-][N+](=O)Nc1nccn1Cc1cnc(Cl)cc1N=[N+]=[N-]
BDBM50114759 [O-][N+](=O)\N=c1/sccn1Cc1cnc(Cl)c(c1)N=[N+]=[N-]
BDBM50114760 [O-][N+](=O)Nc1nccn1Cc1cncc(c1)N=[N+]=[N-]
BDBM50114761 NC1=NCCN1Cc1cnc(Cl)c(c1)N=[N+]=[N-] |t:1|
BDBM50114762 Clc1ncc(Cn2ccs\c2=N/C#N)cc1N=[N+]=[N-]
BDBM50114763 N=c1sccn1Cc1cnccc1N=[N+]=[N-]
BDBM50114764 Clc1cc(N=[N+]=[N-])c(Cn2ccsc2=N)cn1
BDBM50114765 [O-][N+](=O)[CH-]c1[nH]cc[n+]1Cc1ccc(Cl)nc1
BDBM50114766 [O-][N+](=O)Nc1nccn1Cc1ccc(Cl)nc1
BDBM50114767 Clc1ncc(OCC2CCCN2)cc1\C=C\c1cccnc1
BDBM50114768 CN1CCCC1COc1cnc(Cl)c(CCc2ccncc2)c1
BDBM50114769 CN1CCCC1COc1cnc(Cl)c(\C=C\c2ccncc2)c1
BDBM50114771 Clc1ncc(OCC2CCCN2)cc1CCc1ccncc1
BDBM50114773 Clc1ncc(OCC2CCN2)cc1\C=C\c1ccncc1
BDBM50114774 Clc1ncc(OCC2CCCN2)cc1\C=C\c1ccncc1
BDBM50114775 CN1CCC1COc1cnc(Cl)c(\C=C\c2ccncc2)c1
BDBM50114776 CN1CCCC1COc1cnc(Cl)c(\C=C\c2ccccn2)c1
BDBM50114777 Clc1ncc(OCC2CCCN2)cc1\C=C\c1ccccn1
BDBM50114778 CN1CCCC1COc1cnc(Cl)c(\C=C\c2cccnc2)c1
BDBM50114751 N=c1sccn1Cc1cncc(c1)N=[N+]=[N-]
BDBM50114752 [O-][N+](=O)Nc1nccn1Cc1cnc(Cl)c(c1)N=[N+]=[N-]
BDBM50114753 Clc1ccc(Cn2ccs\c2=N/C#N)cn1
BDBM50120586 CNCCOc1cccnc1
BDBM50121736 O=C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1
BDBM50121739 C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 |c:59,t:11|
BDBM50121742 CN1CCCCC1CN1CCN(Cc2ccncc2)CC1
BDBM50121743 O=C(C1CCCCN1)N1CCN(Cc2ccncc2)CC1
BDBM50121737 C([C@@H]1CCCN1)N1CCN(Cc2cccnc2)CC1
BDBM50121738 C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1
BDBM50121740 C(C1CCCCN1)N1CCN(Cc2ccncc2)CC1
BDBM50121741 CN1CCC[C@H]1CN1CCN(Cc2ccncc2)CC1
BDBM50121745 CN1CCCCC1CN1CCN(Cc2cccnc2)CC1
BDBM50121744 CN1CCC[C@H]1CN1CCN(Cc2cccnc2)CC1
BDBM50121746 O=C([C@@H]1CCCN1)N1CCN(Cc2ccccn2)CC1
BDBM50121748 O=C(C1CCCCN1)N1CCN(Cc2ccccn2)CC1
BDBM50121749 C([C@@H]1CCCN1)N1CCN(Cc2ccncc2)CC1
BDBM50119783 C(CC[n+]1ccccc1)CC[n+]1ccccc1
BDBM50119784 C(CCC[n+]1ccccc1)CC[n+]1ccccc1
BDBM50119785 C(CCCC[n+]1ccccc1)CCC[n+]1ccccc1
BDBM50119786 C(CCCC[n+]1ccc2ccccc2c1)CCC[n+]1ccc2ccccc2c1
BDBM50119787 C(CCCC[n+]1cccc2ccccc12)CCC[n+]1cccc2ccccc12
BDBM50119788 Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1
BDBM50119789 C(CCCCCC[n+]1cccc2ccccc12)CCCCC[n+]1cccc2ccccc12
BDBM50119790 CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119791 CCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
BDBM50119559 CN(C)Cc1cccnc1
BDBM50119792 CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119793 C(CCCCCC[n+]1ccccc1)CCCCC[n+]1ccccc1
BDBM50119794 Cc1ccc[n+](CCCCCCCC[n+]2cccc(C)c2)c1
BDBM50119796 C(CCC[n+]1cccc2ccccc12)CC[n+]1cccc2ccccc12
BDBM50119797 C(CCCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
BDBM50119798 C(CCCCC[n+]1ccccc1)CCCCC[n+]1ccccc1
BDBM50119799 C(CCCCC[n+]1cccc2ccccc12)CCCCC[n+]1cccc2ccccc12
BDBM50119800 CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119640 Fc1cc(cnc1Cl)[C@H]1CC2CCC1N2 |THB:3:8:14:12.11|
BDBM50119802 Cc1ccc[n+](CCCCCCCCCCC[n+]2cccc(C)c2)c1
BDBM50119803 C(CCC[n+]1ccc2ccccc2c1)CC[n+]1ccc2ccccc2c1
BDBM50119804 CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119805 C(CCCCCC[n+]1ccc2ccccc2c1)CCCCC[n+]1ccc2ccccc2c1
BDBM50119801 CCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C |r|
BDBM50119771 CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119772 C(CCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
BDBM50119773 Cc1ccc[n+](CCCCCCCCC[n+]2cccc(C)c2)c1
BDBM50119774 Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1
BDBM50119775 CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50119776 C(CCCCC[n+]1ccc2ccccc2c1)CCCCC[n+]1ccc2ccccc2c1
BDBM50119777 C(CCCC[n+]1ccc2ccccc2c1)CCCC[n+]1ccc2ccccc2c1
BDBM50119779 C(CCCCC[n+]1ccccc1)CCCC[n+]1ccccc1
BDBM50119780 C(CCCCC[n+]1ccc2ccccc2c1)CCCC[n+]1ccc2ccccc2c1
BDBM50119781 C(CCCC[n+]1ccccc1)CCCC[n+]1ccccc1
BDBM50119782 Cc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1
BDBM50125187 Clc1ncc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50125188 ClCC(=O)Nc1ccc(cn1)C1CC2CCC1N2 |THB:8:11:17:15.14|
BDBM50125189 COC(=O)Nc1ccc(cn1)C1CC2CCC1N2 |THB:8:11:17:15.14|
BDBM50125053 C1CN=C(C1)c1cccnc1 |c:2|
BDBM50123270 Clc1ncc(cc1N=[N+]=[N-])C1CC2CCC1N2 |THB:4:10:16:14.13|
BDBM50135592 C1CC2NC1CCC=C2c1cncc(c1)-c1ccccc1 |c:8,THB:9:8:3:1.0|
BDBM50135593 C1CC2NC1CCC=C2c1cnccc1-c1ccccc1 |c:8,THB:9:8:3:1.0|
BDBM50135594 Clc1ccc(cn1)C1=CCCC2CCC1N2 |t:8,THB:4:7:12.13:15|
BDBM50135595 C1CC2NC1CCC=C2c1ccc(nc1)-c1ccccc1 |c:8,THB:9:8:3:1.0|
BDBM50135596 C1CC2NC1CCC=C2c1cccnc1-c1ccccc1 |c:8,THB:9:8:3:1.0|
BDBM50135597 C1CC2NC1CCC=C2c1cccnc1 |c:8,THB:9:8:3:1.0|
BDBM50135703 C[N+](C)(C)CCOc1cccnc1
BDBM50140087 CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
BDBM50140089 CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
BDBM50138487 CCN(C)CCC#Cc1cccnc1
BDBM50138488 C(CN1CCCC1)C#Cc1cccnc1
BDBM50138489 CNCCC#Cc1cccnc1
BDBM50138490 CNCCC#Cc1ccc(OC)nc1
BDBM50138491 C(N1CCCC1)c1cccnc1
BDBM50138492 CNCCC#Cc1ccc(Cl)nc1
BDBM50138493 C[N+](C)(C)Cc1cccnc1
BDBM50138494 CN(C)CCC#Cc1cccnc1
BDBM50138496 C[N+](C)(C)CCC#Cc1cccnc1
BDBM50138486 CNCc1cccnc1
BDBM50137787 OC1CC2CC(C(C1)N2)c1ccc(Cl)nc1 |TLB:0:1:8:5.4,THB:9:5:8:7.2.1|
BDBM50143308 CCCCCCCCCCCC[n+]1ccccc1
BDBM50143309 CCCCCCCCCC[n+]1ccccc1
BDBM50143310 CCCCCCCCC[n+]1ccc2CC[C@H]3CCN(C)[C@H]3c2c1
BDBM50143311 CCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
BDBM50143314 Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10|
BDBM50143315 Nc1cc(cnc1Cl)C1CC2CCC1N2 |THB:3:8:14:12.11|
BDBM50143316 Clc1ncc(cc1I)C1CC2CCC1N2 |THB:4:8:14:12.11|
BDBM50143317 CN1[C@H]2CC[C@@H]1[C@H](C2)c1ccc(Cl)nc1 |TLB:8:6:1:4.3,0:1:6.7:4.3|
BDBM50143318 Clc1cc(cnc1Cl)C1CC2CCC1N2 |THB:3:8:14:12.11|
BDBM50143320 Clc1ccc(cn1)[C@@H]1C[C@H]2CC[C@@H]1N2 |THB:4:7:13:11.10|
BDBM50143321 CCCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:10:8:3:6.5,2:3:8.9:6.5|
BDBM50143322 Fc1ncc(cc1-c1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1N2 |THB:4:13:19:17.16|
BDBM50143323 Fc1ncc(cc1-c1ccccc1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:13:19:17.16|
BDBM50143324 Cc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50143325 CCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:9:7:2:5.4,1:2:7.8:5.4|
BDBM50143326 Clc1ncc(cc1Br)C1CC2CCC1N2 |THB:4:8:14:12.11|
BDBM50143327 CN1[C@@H]2CC[C@H]1[C@@H](C2)c1ccc(Cl)nc1 |TLB:8:6:1:4.3,0:1:6.7:4.3|
BDBM50143274 Cc1cnoc1CC1CN2CCC1C2 |THB:6:7:13:11.10|
BDBM50143275 CN1CCCc2ccncc2C1
BDBM50143276 C1CNCc2cnccc2C1
BDBM50143277 Cc1cnoc1CC1CN2CCC1CC2 |(-4.94,-1.92,;-4.15,-3.27,;-4.57,-4.74,;-3.27,-5.58,;-2.07,-4.63,;-2.61,-3.18,;-1.86,-1.85,;-.32,-1.85,;.45,-3.18,;1.98,-3.18,;2.76,-1.85,;1.99,-.52,;.45,-.51,;.43,-1.64,;1.97,-1.64,)|
BDBM50143278 C1Cc2ccncc2CCN1
BDBM50143279 Clc1ccc(cn1)C1C[C@@H]2CCC1N2 |THB:4:7:13:11.10|
BDBM50143281 Ic1cncc(O[C@H]2CCN2)c1
BDBM50143282 O=c1cccc2[C@H]3CNC[C@H](C3)Cn12
BDBM50143293 C(CCCCCCC[n+]1ccccc1)CCCCCC[n+]1ccccc1
BDBM50143294 CCCCCCCCCCCCCCCCCCCC[n+]1ccccc1
BDBM50143297 CCCCCCCCCCCC[n+]1ccc2CC[C@H]3CCN(C)[C@H]3c2c1
BDBM50143298 CCCCCCCC[n+]1ccc2CC[C@H]3CCN(C)[C@H]3c2c1
BDBM50143299 CCCCCCCCCC[n+]1ccc2CC[C@H]3CCN(C)[C@H]3c2c1
BDBM50143300 CCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
BDBM50143302 CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
BDBM50143303 CCCCCCCCCCC[n+]1ccc2CC[C@H]3CCN(C)[C@H]3c2c1
BDBM50143304 CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCCC[n+]2cccc(c2)[C@@H]2CCCN2C)c1
BDBM50143305 CCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
BDBM50143306 CCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
BDBM50143307 CCCCCCCCCCCCCCC[n+]1ccccc1
BDBM50147744 CC(N1CCC(CC1)N1C(=O)Cc2ccccc12)c1ccc(cc1)C1CCCCC1
BDBM50148870 NC1CCCc2ccncc12
BDBM50148871 CCCN(C)C1CCCc2ccncc12
BDBM50148872 CCCNC1CCCc2ccncc12
BDBM50148873 CN(C)C1CCCc2ccncc12
BDBM50148874 CNC1CCCc2ccncc12
BDBM50148875 C1CCN(C1)C1CCCc2ccncc12
BDBM50149039 O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccc(cc1)-c1ccccc1
BDBM50149040 O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
BDBM50149041 Clc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50149043 FC(F)(F)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50149044 CC(=O)Nc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50149050 COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50149051 O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O
BDBM50149054 CC1(C)CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50155634 C\C=N/OC[C@H]1CCCN1C
BDBM50155635 CC(C)O\N=C\[C@@H]1CCCN1C
BDBM50155636 CC(C)O\N=C/[C@H]1CCCN1C
BDBM50155637 [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]\[#7]=[#6](\[#6])-[#6]
BDBM50155638 [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)-[#8]\[#7]=[#6](/[#6])-[#6]
BDBM50155639 C\C=N/OC[C@@H]1CCCN1C
BDBM50155640 [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6]-[#8]\[#7]=[#6](\[#6])-[#6]
BDBM50155641 [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#8]\[#7]=[#6](/[#6])-[#6]
BDBM50155642 CC(C)O\N=C\[C@H]1CCCN1C
BDBM50155643 CC(C)O\N=C/[C@@H]1CCCN1C
BDBM50162987 CN1CCC[C@H]1COc1cncc(c1)C#CCCCCO
BDBM50161083 C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2 |TLB:9:8:5:1.7.3,THB:12:14:5:1.7.3|
BDBM50161084 S=c1cccc2C3CNCC(C3)Cn12 |THB:4:5:11:8.7.9|
BDBM50161085 Brc1ccc2C3CNCC(C3)Cn2c1=O |TLB:13:12:10:7.6.8,THB:3:4:10:7.6.8|
BDBM50161086 Ic1ccc2C3CNCC(C3)Cn2c1=O |THB:3:4:10:7.6.8|
BDBM50161087 Ic1cc(I)c(=O)n2CC3CNCC(C3)c12 |THB:1:15:14:11.12.10|
BDBM50161088 Brc1ccc(=O)n2CC3CNCC(C3)c12 |TLB:4:6:13:10.11.9,THB:1:14:13:10.11.9|
BDBM50161089 Clc1ccc(=O)n2CC3CNCC(C3)c12 |THB:1:14:13:10.11.9|
BDBM50161090 Clc1ccc2C3CNCC(C3)Cn2c1=O |THB:3:4:10:7.6.8|
BDBM50161091 Brc1cc(Br)c(=O)n2CC3CNCC(C3)c12 |TLB:5:7:14:11.12.10,THB:1:15:14:11.12.10|
BDBM50161092 Clc1cc(Cl)c(=O)n2CC3CNCC(C3)c12 |THB:1:15:14:11.12.10|
BDBM50162982 CCCCC#Cc1cncc(OC[C@@H]2CCCN2C)c1
BDBM50162985 CN1CCC[C@H]1COc1cncc(c1)C#CC(C)(C)O
BDBM50162986 CN1CCC[C@H]1COc1cncc(c1)C#C
BDBM50162984 CN1CCC[C@H]1COc1cncc(c1)C#CCCCCF
BDBM50162988 CN1CCC[C@H]1COc1cncc(c1)C#CCO
BDBM50162989 CN1CCC[C@H]1COc1cncc(c1)C#CCCCCCCCCO
BDBM50162056 Clc1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50162057 Ic1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50162059 C=Cc1cncc(c1)C1CC2CCC1N2 |THB:6:8:14:12.11|
BDBM50162060 Nc1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50162061 C#Cc1cncc(c1)C1CC2CCC1N2 |THB:6:8:14:12.11|
BDBM50162062 CN1C2CCC1C(C2)c1cncc(I)c1 |TLB:8:6:1:4.3|
BDBM50162063 Fc1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50162064 Brc1cncc(c1)C1CC2CCC1N2 |THB:5:7:13:11.10|
BDBM50164943 COc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1 |wU:11.10,18.20,(17.5,4.87,;17.51,3.33,;16.15,2.56,;16.15,1,;14.82,.25,;13.49,1.02,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;14.82,3.33,)|
BDBM50164944 O=S(=O)(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1 |wU:4.3,11.13,(5.75,-.01,;4.22,-.02,;2.69,-.03,;4.22,-1.55,;2.88,-2.33,;1.54,-1.54,;.22,-2.33,;.22,-3.88,;1.54,-4.64,;2.1,-3.65,;.77,-2.88,;2.88,-3.88,;4.22,-4.65,;4.21,-6.2,;2.88,-6.97,;2.88,-8.52,;4.21,-9.29,;5.55,-8.52,;5.55,-6.97,;4.21,1.51,;2.88,2.27,;2.86,3.8,;4.18,4.59,;5.52,3.82,;5.53,2.29,)|
BDBM50164945 O=C(NC1CC1c1ccccc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:13.14,20.24,(8.41,-.89,;8.41,.65,;9.74,1.42,;11.07,.65,;11.83,-.68,;12.61,.65,;13.94,1.42,;13.94,2.94,;15.27,3.71,;16.6,2.93,;16.6,1.39,;15.27,.63,;7.08,1.42,;5.74,.65,;4.41,1.44,;3.62,.11,;4.95,-.66,;4.41,-1.64,;3.09,-.89,;3.09,.65,;5.74,-.89,;7.08,-1.66,;7.07,-3.2,;5.72,-3.95,;5.72,-5.49,;7.07,-6.26,;8.41,-5.49,;8.4,-3.95,)|
BDBM50164946 COc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:10.9,17.19,(17.48,-1.31,;17.5,.23,;16.15,1,;16.15,2.56,;14.82,3.33,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;13.49,1.02,;14.82,.25,)|
BDBM50164947 CN(C)c1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:12.12,19.22,(15.92,4.06,;14.57,4.83,;14.59,6.38,;13.24,4.06,;13.24,2.52,;11.9,1.75,;10.57,2.53,;10.57,4.06,;11.9,4.83,;9.24,1.75,;9.24,.21,;7.9,2.54,;6.55,1.77,;5.22,2.54,;4.45,1.21,;5.78,.44,;5.22,-.55,;3.9,.23,;3.9,1.77,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,)|
BDBM50164948 Brc1ccc(cc1)S(=O)(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:11.11,18.21,(4.18,6.12,;4.18,4.59,;2.86,3.8,;2.88,2.27,;4.21,1.51,;5.53,2.29,;5.52,3.82,;4.22,-.02,;5.75,-.01,;2.69,-.03,;4.22,-1.55,;2.88,-2.33,;1.54,-1.54,;.22,-2.33,;.22,-3.88,;1.54,-4.64,;2.1,-3.65,;.77,-2.88,;2.88,-3.88,;4.22,-4.65,;4.21,-6.2,;2.88,-6.97,;2.88,-8.52,;4.21,-9.29,;5.55,-8.52,;5.55,-6.97,)|
BDBM50164949 Clc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1Cl |wU:9.8,16.18,(16.12,1.3,;14.78,2.07,;13.45,1.3,;12.12,2.07,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;13.45,4.38,;14.78,3.61,;16.12,4.38,)|
BDBM50164950 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccccc2)cc1 |wU:9.8,16.18,(16.85,.86,;15.52,1.63,;14.17,.88,;12.84,1.65,;12.86,3.19,;11.53,3.96,;10.18,3.19,;10.18,1.65,;8.85,3.97,;7.52,3.2,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;7.52,1.66,;8.85,.89,;8.85,-.65,;10.18,-1.41,;10.18,-2.95,;8.85,-3.72,;7.52,-2.95,;7.51,-1.41,;14.19,3.96,;15.52,3.19,)|
BDBM50164951 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)\C=C\c1ccccc1 |wU:3.2,10.12,(6.07,.83,;6.07,2.36,;4.74,3.14,;3.39,2.38,;2.06,3.15,;.73,2.38,;.73,.83,;2.06,.06,;2.62,1.04,;1.28,1.82,;3.39,.83,;4.74,.06,;4.73,-1.49,;3.39,-2.26,;3.39,-3.81,;4.73,-4.57,;6.07,-3.81,;6.06,-2.26,;7.4,3.14,;8.72,2.36,;10.06,3.12,;10.06,4.65,;11.38,5.42,;12.71,4.64,;12.7,3.11,;11.38,2.36,)|
BDBM50164952 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)Nc1ccccc1 |wU:3.2,10.12,(9.15,-.02,;9.15,1.52,;7.82,2.3,;6.49,1.53,;5.16,2.3,;4.37,.97,;5.7,.2,;5.16,-.78,;3.83,-.01,;3.83,1.53,;6.49,-.01,;7.82,-.78,;7.82,-2.32,;6.47,-3.09,;6.47,-4.63,;7.82,-5.4,;9.15,-4.63,;9.15,-3.09,;10.48,2.29,;11.81,1.52,;13.14,2.28,;14.47,1.51,;14.47,-.03,;13.14,-.8,;11.81,-.03,)|
BDBM50164942 O=C(Nc1ccccc1)OC1CN2CCC1CC2 |(7.26,-.24,;7.26,1.3,;8.61,2.07,;9.94,1.28,;11.27,2.05,;12.6,1.28,;12.6,-.26,;11.25,-1.03,;9.92,-.26,;5.93,2.07,;4.6,1.3,;4.6,-.24,;3.27,-1,;1.94,-.24,;1.94,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,)|
BDBM50164953 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(s1)-c1ccccn1 |wU:3.2,10.12,(9.55,-6.55,;9.55,-5.01,;8.21,-4.24,;6.87,-5.01,;5.54,-4.24,;4.22,-5.01,;4.22,-6.55,;5.54,-7.33,;6.1,-6.34,;4.77,-5.57,;6.87,-6.55,;8.21,-7.33,;8.21,-8.87,;6.87,-9.64,;6.87,-11.18,;8.21,-11.96,;9.55,-11.18,;9.54,-9.64,;10.88,-4.24,;12.35,-4.73,;13.26,-3.47,;12.35,-2.23,;10.88,-2.7,;12.84,-.76,;11.81,.39,;12.28,1.82,;13.8,2.15,;14.82,1.02,;14.36,-.45,)|
BDBM50164954 CC(C)Oc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)c1 |wU:11.11,10.9,(12.81,-6.42,;11.48,-5.65,;10.15,-6.44,;11.46,-4.11,;10.13,-3.36,;8.8,-4.13,;7.47,-3.36,;7.47,-1.82,;8.8,-1.06,;8.8,.48,;7.47,1.25,;7.47,2.79,;8.8,3.56,;10.13,2.79,;10.13,1.25,;11.48,3.56,;12.81,2.78,;12.79,1.24,;14.12,.47,;15.47,1.23,;16.81,.46,;15.47,2.78,;14.14,3.55,;6.14,3.57,;5.37,2.24,;6.7,1.47,;6.14,.49,;4.81,1.25,;4.81,2.79,;10.13,-1.82,)|
BDBM50164955 COc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:10.9,17.19,(17.81,-.05,;16.48,-.82,;15.14,-.03,;13.8,-.8,;12.47,-.03,;12.48,1.52,;11.15,2.29,;9.81,1.52,;9.81,-.02,;8.48,2.3,;7.15,1.53,;5.82,2.3,;5.04,.97,;6.37,.2,;5.82,-.78,;4.49,-.01,;4.49,1.53,;7.15,-.01,;8.48,-.78,;8.48,-2.32,;7.14,-3.09,;7.14,-4.63,;8.48,-5.4,;9.81,-4.63,;9.81,-3.09,;13.81,2.28,;15.14,1.51,)|
BDBM50164956 CSc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:10.9,17.19,(17.45,2.05,;16.12,1.28,;14.78,2.07,;14.78,3.61,;13.45,4.38,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;12.12,2.07,;13.45,1.3,)|
BDBM50164957 COc1ccccc1NC(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:12.12,19.22,(13.49,5.64,;14.84,4.87,;14.82,3.33,;16.15,2.56,;16.15,1,;14.82,.25,;13.49,1.02,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164958 CS(=O)(=O)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 |wU:9.8,10.10,(8.83,-6.8,;8.84,-5.26,;10.38,-5.27,;7.3,-5.26,;8.85,-3.72,;7.52,-2.95,;7.51,-1.41,;8.85,-.65,;8.85,.89,;7.52,1.66,;7.52,3.2,;8.85,3.97,;10.18,3.19,;10.18,1.65,;11.53,3.96,;12.86,3.19,;14.19,3.96,;15.52,3.19,;15.52,1.63,;16.85,.86,;14.17,.88,;12.84,1.65,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;10.18,-1.41,;10.18,-2.95,)|
BDBM50164613 O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
BDBM50164960 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccsc1 |wU:3.2,10.12,(3.62,-.33,;3.62,1.22,;2.29,2,;.94,1.23,;-.39,2,;-1.16,.67,;.17,-.1,;-.39,-1.08,;-1.71,-.31,;-1.71,1.23,;.94,-.31,;2.29,-1.08,;2.28,-2.63,;.94,-3.4,;.94,-4.94,;2.28,-5.71,;3.62,-4.94,;3.61,-3.4,;4.96,1.99,;6.43,1.51,;7.33,2.76,;6.43,4.01,;4.96,3.55,)|
BDBM50164961 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccco2)cc1 |wU:9.8,16.18,(17.55,-2.27,;16.22,-1.5,;14.87,-2.27,;13.54,-1.5,;13.56,.04,;12.23,.82,;10.88,.05,;10.88,-1.49,;9.55,.83,;8.22,.06,;6.89,.83,;6.11,-.5,;7.44,-1.27,;6.89,-2.25,;5.56,-1.48,;5.56,.06,;8.22,-1.48,;9.55,-2.25,;9.55,-3.79,;10.8,-4.69,;10.32,-6.14,;8.78,-6.14,;8.31,-4.69,;14.89,.81,;16.22,.04,)|
BDBM50164962 Fc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:9.8,16.18,(16.12,1.3,;14.78,2.07,;13.45,1.3,;12.12,2.07,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;13.45,4.38,;14.78,3.61,)|
BDBM50164963 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:9.8,16.18,(13.94,-1.03,;12.6,-.26,;12.6,1.28,;11.27,2.05,;9.94,1.28,;8.61,2.07,;7.26,1.3,;7.26,-.24,;5.93,2.07,;4.6,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,;3.27,-1,;1.94,-.24,;1.94,1.3,;4.6,-.24,;5.93,-1.01,;5.93,-2.55,;4.6,-3.31,;4.6,-4.85,;5.93,-5.62,;7.26,-4.85,;7.26,-3.31,;9.92,-.26,;11.25,-1.03,)|
BDBM50164895 Brc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1 |wU:10.9,17.19,(17.5,3.33,;16.15,2.56,;16.15,1,;14.82,.25,;13.49,1.02,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;14.82,3.33,)|
BDBM50164896 O=C(NC1CC1c1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:13.14,20.24,(10.83,1.02,;10.83,2.56,;12.16,3.33,;13.49,2.56,;14.26,1.23,;15.03,2.56,;16.36,3.33,;16.36,4.85,;17.69,5.64,;19.02,4.85,;19.02,3.31,;17.69,2.54,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164897 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cc3ccccc3o2)cc1 |wU:16.18,9.8,(17.54,2.63,;16.19,3.41,;14.86,2.63,;13.52,3.41,;13.52,4.95,;12.19,5.73,;10.86,4.96,;10.86,3.41,;9.52,5.74,;8.18,4.97,;6.85,5.74,;6.06,4.41,;7.4,3.64,;6.85,2.66,;5.53,3.43,;5.53,4.97,;8.18,3.43,;9.52,2.66,;9.52,1.11,;10.76,.21,;10.29,-1.25,;11.06,-2.58,;10.3,-3.91,;8.75,-3.91,;7.98,-2.58,;8.74,-1.25,;8.26,.21,;14.86,5.72,;16.19,4.95,)|
BDBM50164898 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(Sc2ccccc2)cc1 |wU:3.2,10.12,(10.48,-1.13,;10.48,.41,;9.15,1.18,;7.8,.41,;6.47,1.19,;5.16,.41,;5.16,-1.13,;6.47,-1.89,;7.03,-.91,;5.7,-.14,;7.8,-1.13,;9.15,-1.9,;9.13,-3.44,;7.8,-4.2,;7.8,-5.74,;9.13,-6.51,;10.48,-5.74,;10.46,-4.2,;11.81,1.18,;11.81,2.71,;13.14,3.48,;14.48,2.7,;15.81,3.47,;17.15,2.7,;18.47,3.47,;19.8,2.71,;19.81,1.16,;18.47,.39,;17.14,1.16,;14.48,1.16,;13.14,.4,)|
BDBM50164899 Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:9.9,16.19,(12.83,1.4,;12.35,-.05,;13.24,-1.31,;12.35,-2.57,;10.88,-2.08,;10.88,-.54,;9.55,-2.85,;9.55,-4.39,;8.22,-2.08,;6.87,-2.85,;5.54,-2.06,;4.77,-3.39,;6.1,-4.16,;5.54,-5.14,;4.23,-4.39,;4.23,-2.85,;6.87,-4.39,;8.22,-5.16,;8.2,-6.7,;6.87,-7.45,;6.87,-8.99,;8.2,-9.76,;9.55,-8.99,;9.53,-7.45,)|
BDBM50164900 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1 |wU:3.2,10.12,(9.24,.21,;9.24,1.75,;7.9,2.54,;6.55,1.77,;5.22,2.54,;4.45,1.21,;5.78,.44,;5.22,-.55,;3.9,.23,;3.9,1.77,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,;10.57,2.53,;10.57,4.06,;11.9,4.83,;13.24,4.06,;13.24,2.52,;11.9,1.75,)|
BDBM50164959 Brc1ccc(NC(=O)OC2CN3CCC2CC3)cc1 |(13.94,-1.03,;12.6,-.26,;11.25,-1.03,;9.92,-.26,;9.94,1.28,;8.61,2.07,;7.26,1.3,;7.26,-.24,;5.93,2.07,;4.6,1.3,;4.6,-.24,;3.27,-1,;1.94,-.24,;1.94,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,;11.27,2.05,;12.6,1.28,)|
BDBM50164901 O=C(Nc1ccc(cc1)-c1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:16.17,23.27,(10.83,1.02,;10.83,2.56,;12.16,3.33,;13.49,2.56,;13.49,1.02,;14.82,.25,;16.15,1,;16.15,2.56,;14.82,3.33,;17.48,.23,;18.81,1,;20.14,.25,;20.16,-1.31,;18.81,-2.08,;17.48,-1.31,;9.5,3.34,;8.17,2.57,;6.84,3.35,;5.51,2.57,;5.51,1.03,;6.84,.27,;7.38,1.25,;6.05,2.02,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164902 O=C(NCc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:11.11,18.21,(10.83,1.02,;10.83,2.56,;12.16,3.33,;13.49,2.56,;14.84,3.33,;14.82,4.85,;16.15,5.64,;17.51,4.85,;17.5,3.31,;16.15,2.54,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164903 Brc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:9.8,16.18,(17.5,.23,;16.15,1,;14.82,.25,;13.49,1.02,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;14.82,3.33,;16.15,2.56,)|
BDBM50164904 COc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c(OC)c1 |wU:10.9,17.19,(17.81,-.05,;16.48,-.82,;15.14,-.03,;13.8,-.8,;12.47,-.03,;12.48,1.52,;11.15,2.29,;9.81,1.52,;9.81,-.02,;8.48,2.3,;7.15,1.53,;5.82,2.3,;5.04,.97,;6.37,.2,;5.82,-.78,;4.49,-.01,;4.49,1.53,;7.15,-.01,;8.48,-.78,;8.48,-2.32,;7.14,-3.09,;7.14,-4.63,;8.48,-5.4,;9.81,-4.63,;9.81,-3.09,;13.81,2.28,;13.82,3.82,;12.48,4.59,;15.14,1.51,)|
BDBM50164905 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)Nc1cccc(c1)C#N |wU:3.2,10.12,(9.46,2.08,;9.46,3.62,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.14,3.63,;4.14,2.09,;5.46,1.32,;6,2.3,;4.67,3.07,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;10.79,4.39,;12.12,3.62,;12.12,2.07,;13.45,1.3,;14.78,2.07,;14.78,3.61,;13.45,4.38,;16.12,4.38,;17.45,5.15,)|
BDBM50164906 O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:10.10,17.20,(7.26,-.24,;7.26,1.3,;8.61,2.07,;9.94,1.28,;9.92,-.26,;11.25,-1.03,;12.6,-.26,;12.6,1.28,;11.27,2.05,;5.93,2.07,;4.6,1.3,;3.27,2.08,;2.5,.75,;3.83,-.02,;3.27,-1,;1.94,-.24,;1.94,1.3,;4.6,-.24,;5.93,-1.01,;5.93,-2.55,;4.6,-3.31,;4.6,-4.85,;5.93,-5.62,;7.26,-4.85,;7.26,-3.31,)|
BDBM50164907 Brc1cc(cs1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:9.9,16.19,(10.46,1.7,;8.92,1.7,;8.03,.44,;6.56,.93,;6.56,2.47,;8.03,2.93,;5.23,.16,;5.23,-1.38,;3.9,.93,;2.55,.16,;1.22,.93,;.45,-.4,;1.78,-1.17,;1.22,-2.15,;-.09,-1.38,;-.09,.16,;2.55,-1.38,;3.9,-2.15,;3.88,-3.69,;2.55,-4.46,;2.55,-6,;3.88,-6.77,;5.23,-6,;5.21,-4.46,)|
BDBM50164908 Brc1ccc(CNC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:10.9,17.19,(16.41,3.7,;15.08,2.93,;13.74,3.7,;12.41,2.93,;12.41,1.42,;11.07,.65,;9.74,1.42,;8.41,.65,;8.41,-.89,;7.08,1.42,;5.74,.65,;4.41,1.44,;3.62,.11,;4.95,-.66,;4.41,-1.64,;3.09,-.89,;3.09,.65,;5.74,-.89,;7.08,-1.66,;7.07,-3.2,;5.72,-3.95,;5.72,-5.49,;7.07,-6.26,;8.41,-5.49,;8.4,-3.95,;13.74,.62,;15.08,1.39,)|
BDBM50164909 C\C(=C/C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1 |wU:6.5,13.15,(8.72,.83,;8.72,2.36,;7.4,3.14,;6.07,2.36,;6.07,.83,;4.74,3.14,;3.39,2.38,;2.06,3.15,;1.28,1.82,;2.62,1.04,;2.06,.06,;.73,.83,;.73,2.38,;3.39,.83,;4.74,.06,;4.73,-1.49,;3.39,-2.26,;3.39,-3.81,;4.73,-4.57,;6.07,-3.81,;6.06,-2.26,;10.06,3.12,;11.38,2.36,;12.7,3.11,;12.71,4.64,;11.38,5.42,;10.06,4.65,)|
BDBM50164910 CN(C)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 |wU:9.9,8.7,(7.51,-6.03,;8.84,-5.26,;10.18,-6.03,;8.85,-3.72,;10.18,-2.95,;10.18,-1.41,;8.85,-.65,;8.85,.89,;7.52,1.66,;7.52,3.2,;8.85,3.97,;10.18,3.19,;10.18,1.65,;11.53,3.96,;12.86,3.19,;12.84,1.65,;14.17,.88,;15.52,1.63,;16.85,.86,;15.52,3.19,;14.19,3.96,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;7.51,-1.41,;7.52,-2.95,)|
BDBM50164911 Fc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:10.10,17.20,(14.57,4.83,;13.24,4.06,;11.9,4.83,;10.57,4.06,;10.57,2.53,;11.9,1.75,;13.24,2.52,;9.24,1.75,;9.24,.21,;7.9,2.54,;6.55,1.77,;5.22,2.54,;4.45,1.21,;5.78,.44,;5.22,-.55,;3.9,.23,;3.9,1.77,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,)|
BDBM50164912 COc1ccncc1C[C@@H]1[C@H](OC(=O)Nc2ccc(Br)cc2)C2CCN1CC2 |wU:9.9,10.11,(17.76,-4.14,;16.43,-3.38,;15.08,-4.15,;15.1,-5.69,;13.75,-6.46,;12.42,-5.69,;12.42,-4.15,;13.75,-3.39,;13.77,-1.85,;12.42,-1.08,;12.42,.46,;13.77,1.23,;15.1,.46,;15.1,-1.08,;16.44,1.23,;17.77,.44,;19.1,1.21,;20.43,.44,;20.43,-1.1,;21.76,-1.87,;19.09,-1.87,;17.76,-1.1,;11.09,1.24,;10.32,-.09,;11.65,-.86,;11.09,-1.84,;9.78,-1.08,;9.78,.46,)|
BDBM50164913 Brc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:10.10,17.20,(14.57,4.83,;13.24,4.06,;11.9,4.83,;10.57,4.06,;10.57,2.53,;11.9,1.75,;13.24,2.52,;9.24,1.75,;9.24,.21,;7.9,2.54,;6.55,1.77,;5.22,2.54,;4.45,1.21,;5.78,.44,;5.22,-.55,;3.9,.23,;3.9,1.77,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,)|
BDBM50164914 Brc1cccc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:10.10,17.20,(11.9,6.38,;11.9,4.83,;13.24,4.06,;13.24,2.52,;11.9,1.75,;10.57,2.53,;10.57,4.06,;9.24,1.75,;9.24,.21,;7.9,2.54,;6.55,1.77,;5.22,2.54,;3.9,1.77,;3.9,.23,;5.22,-.55,;5.78,.44,;4.45,1.21,;6.55,.23,;7.9,-.55,;7.89,-2.09,;6.55,-2.86,;6.55,-4.4,;7.89,-5.18,;9.24,-4.4,;9.22,-2.86,)|
BDBM50164915 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cnccc2Oc2ccccc2)cc1 |wU:16.18,9.8,(21.76,-1.87,;20.43,-1.1,;19.09,-1.87,;17.76,-1.1,;17.77,.44,;16.44,1.23,;15.1,.46,;15.1,-1.08,;13.77,1.23,;12.42,.46,;11.09,1.24,;9.78,.46,;9.78,-1.08,;11.09,-1.84,;11.65,-.86,;10.32,-.09,;12.42,-1.08,;13.77,-1.85,;13.75,-3.39,;12.42,-4.15,;12.42,-5.69,;13.75,-6.46,;15.1,-5.69,;15.08,-4.15,;16.43,-3.38,;17.76,-4.14,;19.09,-3.37,;20.42,-4.13,;20.43,-5.68,;19.1,-6.45,;17.76,-5.68,;19.1,1.21,;20.43,.44,)|
BDBM50164916 Cn1cccc1C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:9.9,16.19,(3.7,4.43,;4.96,3.55,;6.43,4.01,;7.33,2.76,;6.43,1.51,;4.96,1.99,;3.62,1.22,;3.62,-.33,;2.29,2,;.94,1.23,;-.39,2,;-1.16,.67,;.17,-.1,;-.39,-1.08,;-1.71,-.31,;-1.71,1.23,;.94,-.31,;2.29,-1.08,;2.28,-2.63,;.94,-3.4,;.94,-4.94,;2.28,-5.71,;3.62,-4.94,;3.61,-3.4,)|
BDBM50164917 Fc1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 |wU:7.7,6.5,(8.84,-5.26,;8.85,-3.72,;10.18,-2.95,;10.18,-1.41,;8.85,-.65,;8.85,.89,;7.52,1.66,;7.52,3.2,;8.85,3.97,;10.18,3.19,;10.18,1.65,;11.53,3.96,;12.86,3.19,;14.19,3.96,;15.52,3.19,;15.52,1.63,;16.85,.86,;14.17,.88,;12.84,1.65,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;7.51,-1.41,;7.52,-2.95,)|
BDBM50164918 COc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)c1 |wU:9.9,8.7,(11.48,-5.65,;11.46,-4.11,;10.13,-3.36,;8.8,-4.13,;7.47,-3.36,;7.47,-1.82,;8.8,-1.06,;8.8,.48,;7.47,1.25,;7.47,2.79,;8.8,3.56,;10.13,2.79,;10.13,1.25,;11.48,3.56,;12.81,2.78,;12.79,1.24,;14.12,.47,;15.47,1.23,;16.81,.46,;15.47,2.78,;14.14,3.55,;6.14,3.57,;4.81,2.79,;4.81,1.25,;6.14,.49,;6.7,1.47,;5.37,2.24,;10.13,-1.82,)|
BDBM50164919 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)Nc1ccc(Oc2ccccc2)cc1 |wU:3.2,10.12,(9.46,2.08,;9.46,3.62,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;10.79,4.39,;12.12,3.62,;12.12,2.07,;13.45,1.3,;14.78,2.07,;16.12,1.28,;17.45,2.05,;17.45,3.59,;18.78,4.36,;20.12,3.59,;20.12,2.05,;18.78,1.28,;14.78,3.61,;13.45,4.38,)|
BDBM50164920 COc1ccc(cc1)S(=O)(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:12.12,19.22,(2.84,6.88,;4.18,6.12,;4.18,4.59,;2.86,3.8,;2.88,2.27,;4.21,1.51,;5.53,2.29,;5.52,3.82,;4.22,-.02,;5.75,-.01,;2.69,-.03,;4.22,-1.55,;2.88,-2.33,;1.54,-1.54,;.22,-2.33,;.22,-3.88,;1.54,-4.64,;2.1,-3.65,;.77,-2.88,;2.88,-3.88,;4.22,-4.65,;4.21,-6.2,;2.88,-6.97,;2.88,-8.52,;4.21,-9.29,;5.55,-8.52,;5.55,-6.97,)|
BDBM50164921 Cn1cc(C(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c2ccccc12 |wU:7.6,14.16,(8.86,4.18,;8.23,2.76,;6.73,2.45,;6.57,.93,;5.24,.16,;5.24,-1.39,;3.91,.93,;2.56,.16,;1.22,.94,;.45,-.4,;1.79,-1.17,;1.22,-2.15,;-.09,-1.39,;-.09,.16,;2.56,-1.39,;3.91,-2.16,;3.89,-3.7,;2.56,-4.47,;2.56,-6.01,;3.89,-6.78,;5.24,-6.01,;5.22,-4.47,;7.97,.3,;8.43,-1.15,;9.92,-1.48,;10.95,-.34,;10.48,1.11,;9,1.43,)|
BDBM50164922 FC(F)(F)c1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1 |wU:13.12,20.22,(17.45,5.17,;16.12,4.38,;16.89,3.05,;15.34,5.71,;14.78,3.61,;14.78,2.07,;13.45,1.3,;12.12,2.07,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;13.45,4.38,)|
BDBM50164923 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1c[nH]c2ccccc12 |wU:3.2,10.12,(5.24,-1.39,;5.24,.16,;3.91,.93,;2.56,.16,;1.22,.94,;.45,-.4,;1.79,-1.17,;1.22,-2.15,;-.09,-1.39,;-.09,.16,;2.56,-1.39,;3.91,-2.16,;3.89,-3.7,;2.56,-4.47,;2.56,-6.01,;3.89,-6.78,;5.24,-6.01,;5.22,-4.47,;6.57,.93,;6.73,2.45,;8.23,2.76,;9,1.43,;10.48,1.11,;10.95,-.34,;9.92,-1.48,;8.43,-1.15,;7.97,.3,)|
BDBM50164924 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1 |wU:3.2,10.12,(5.23,-1.38,;5.23,.16,;3.9,.93,;2.55,.16,;1.22,.93,;.45,-.4,;1.78,-1.17,;1.22,-2.15,;-.09,-1.38,;-.09,.16,;2.55,-1.38,;3.9,-2.15,;3.88,-3.69,;2.55,-4.46,;2.55,-6,;3.88,-6.77,;5.23,-6,;5.21,-4.46,;6.56,.93,;8.03,.44,;8.94,1.7,;10.46,1.86,;11.08,3.27,;10.17,4.52,;8.64,4.36,;8.03,2.94,;6.56,2.47,)|
BDBM50164925 Oc1c(ccc2ccccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:14.15,21.25,(10.27,6.38,;10.27,7.91,;8.96,8.68,;8.96,10.2,;10.27,10.97,;11.62,10.2,;12.94,10.97,;14.27,10.2,;14.27,8.66,;12.94,7.89,;11.61,8.67,;7.63,7.91,;7.63,6.38,;6.3,8.7,;4.96,7.91,;3.62,8.71,;2.3,7.91,;2.3,6.4,;3.62,5.63,;4.17,6.61,;2.84,7.38,;4.96,6.4,;6.3,5.61,;6.29,4.07,;4.94,3.31,;4.94,1.77,;6.29,1,;7.63,1.77,;7.62,3.31,)|
BDBM50164926 COc1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 |wU:8.8,7.6,(10.17,-6.03,;8.84,-5.26,;8.85,-3.72,;7.52,-2.95,;7.51,-1.41,;8.85,-.65,;8.85,.89,;7.52,1.66,;7.52,3.2,;8.85,3.97,;10.18,3.19,;10.18,1.65,;11.53,3.96,;12.86,3.19,;14.19,3.96,;15.52,3.19,;15.52,1.63,;16.85,.86,;14.17,.88,;12.84,1.65,;6.19,3.98,;4.86,3.2,;4.86,1.66,;6.19,.9,;6.74,1.88,;5.41,2.65,;10.18,-1.41,;10.18,-2.95,)|
BDBM50164927 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccsc2)cc1 |wU:9.8,16.18,(17.59,-2.28,;16.25,-1.5,;14.9,-2.28,;13.57,-1.5,;13.58,.04,;12.25,.82,;10.9,.05,;10.9,-1.5,;9.57,.83,;8.24,.06,;6.9,.83,;6.13,-.5,;7.46,-1.27,;6.9,-2.25,;5.57,-1.48,;5.57,.06,;8.24,-1.48,;9.57,-2.25,;9.57,-3.8,;10.82,-4.7,;10.34,-6.16,;8.8,-6.16,;8.32,-4.7,;14.92,.81,;16.25,.04,)|
BDBM50164928 Fc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:9.8,16.18,(17.5,.23,;16.15,1,;16.15,2.56,;14.82,3.33,;13.49,2.56,;12.16,3.33,;10.83,2.56,;10.83,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,;13.49,1.02,;14.82,.25,)|
BDBM50164929 O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:17.18,24.28,(10.83,1.02,;10.83,2.56,;12.16,3.33,;13.49,2.56,;14.82,3.33,;16.15,2.56,;16.15,1,;17.5,.23,;17.48,-1.31,;18.81,-2.06,;18.81,-3.6,;17.48,-4.39,;16.15,-3.6,;16.15,-2.06,;14.82,.25,;13.49,1.02,;9.5,3.34,;8.17,2.57,;6.84,3.35,;6.05,2.02,;7.38,1.25,;6.84,.27,;5.51,1.03,;5.51,2.57,;8.17,1.03,;9.5,.26,;9.5,-1.28,;8.15,-2.04,;8.15,-3.58,;9.5,-4.35,;10.83,-3.58,;10.83,-2.04,)|
BDBM50164930 C\C(=C/c1ccccc1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:12.12,19.22,(7.42,4.67,;7.4,3.14,;8.72,2.36,;10.06,3.12,;11.38,2.36,;12.7,3.11,;12.71,4.64,;11.38,5.42,;10.06,4.65,;6.07,2.36,;6.07,.83,;4.74,3.14,;3.39,2.38,;2.06,3.15,;.73,2.38,;.73,.83,;2.06,.06,;2.62,1.04,;1.28,1.82,;3.39,.83,;4.74,.06,;4.73,-1.49,;3.39,-2.26,;3.39,-3.81,;4.73,-4.57,;6.07,-3.81,;6.06,-2.26,)|
BDBM50164931 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cncnc2)cc1 |wU:9.8,16.18,(16.8,-.4,;15.45,.35,;15.45,1.91,;14.12,2.68,;12.79,1.91,;11.46,2.68,;10.13,1.91,;10.13,.37,;8.8,2.68,;7.47,1.91,;6.14,2.7,;4.81,1.91,;4.81,.37,;6.14,-.38,;6.68,.6,;5.35,1.37,;7.47,.37,;8.8,-.4,;8.8,-1.94,;10.13,-2.69,;10.13,-4.23,;8.8,-5,;7.45,-4.23,;7.45,-2.69,;12.79,.37,;14.12,-.4,)|
BDBM50164932 O=C(Nc1ccc(Sc2ccccc2)cc1)OC1CN2CCC1CC2 |(7.26,-.24,;7.26,1.3,;8.61,2.07,;9.94,1.28,;9.92,-.26,;11.25,-1.03,;12.6,-.26,;13.94,-1.03,;13.93,-2.57,;15.26,-3.34,;15.27,-4.88,;13.93,-5.65,;12.58,-4.88,;12.6,-3.34,;12.6,1.28,;11.27,2.05,;5.93,2.07,;4.6,1.3,;4.6,-.24,;3.27,-1,;3.83,-.02,;2.5,.75,;3.27,2.08,;1.94,1.3,;1.94,-.24,)|
BDBM50164933 O=S(=O)(Cc1ccccc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:11.11,18.21,(5.48,-.73,;3.95,-.74,;2.41,-.75,;3.95,.79,;5.28,1.56,;5.27,3.08,;6.59,3.85,;7.93,3.08,;7.93,1.55,;6.59,.78,;3.95,-2.28,;2.61,-3.05,;1.26,-2.26,;-.06,-3.05,;-.06,-4.6,;1.26,-5.36,;1.82,-4.37,;.49,-3.61,;2.61,-4.6,;3.95,-5.37,;3.93,-6.93,;2.6,-7.69,;2.6,-9.24,;3.93,-10.02,;5.28,-9.24,;5.28,-7.69,)|
BDBM50164934 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cn2ccnc2)cc1 |wU:9.8,16.18,(17.32,1.56,;15.98,2.33,;14.64,1.56,;13.31,2.33,;13.32,3.89,;11.99,4.66,;10.65,3.89,;10.65,2.35,;9.32,4.66,;7.99,3.89,;6.66,4.67,;5.88,3.34,;7.21,2.57,;6.66,1.59,;5.33,2.35,;5.33,3.89,;7.99,2.35,;9.32,1.58,;9.32,.04,;10.57,-.85,;10.09,-2.32,;8.55,-2.32,;8.07,-.85,;14.65,4.64,;15.98,3.89,)|
BDBM50164935 Fc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1 |wU:10.9,17.19,(16.12,4.38,;14.78,3.61,;14.78,2.07,;13.45,1.3,;12.12,2.07,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;13.45,4.38,)|
BDBM50164936 NC(=O)Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:14.14,21.24,(6.54,5.42,;5.21,6.19,;5.2,7.7,;3.9,5.4,;3.91,3.87,;2.58,3.08,;2.6,1.55,;3.93,.79,;5.25,1.57,;5.24,3.1,;3.94,-.74,;5.48,-.73,;2.41,-.75,;3.94,-2.27,;2.61,-3.05,;1.26,-2.26,;-.06,-3.05,;-.06,-4.59,;1.26,-5.36,;1.82,-4.37,;.49,-3.6,;2.61,-4.59,;3.94,-5.37,;3.93,-6.92,;2.6,-7.69,;2.6,-9.23,;3.93,-10.01,;5.28,-9.23,;5.28,-7.69,)|
BDBM50164937 O=C(Nc1ccc(Sc2ccccc2)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 |wU:17.18,24.28,(7.26,-.24,;7.26,1.3,;8.61,2.07,;9.94,1.28,;11.27,2.05,;12.6,1.28,;12.6,-.26,;13.94,-1.03,;13.93,-2.57,;15.26,-3.34,;15.27,-4.88,;13.93,-5.65,;12.58,-4.88,;12.6,-3.34,;11.25,-1.03,;9.92,-.26,;5.93,2.07,;4.6,1.3,;3.27,2.08,;1.94,1.3,;1.94,-.24,;3.27,-1,;3.83,-.02,;2.5,.75,;4.6,-.24,;5.93,-1.01,;5.93,-2.55,;4.6,-3.31,;4.6,-4.85,;5.93,-5.62,;7.26,-4.85,;7.26,-3.31,)|
BDBM50164938 CN(C)c1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 |wU:11.10,18.20,(16.11,-.24,;16.12,1.3,;17.45,2.07,;14.78,2.07,;14.78,3.61,;13.45,4.38,;12.12,3.62,;10.79,4.39,;9.46,3.62,;9.46,2.08,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.67,3.07,;6,2.3,;5.46,1.32,;4.14,2.09,;4.14,3.63,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;12.12,2.07,;13.45,1.3,)|
BDBM50164939 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccccn2)cc1 |wU:9.8,16.18,(16.81,.46,;15.47,1.23,;15.47,2.78,;14.14,3.55,;12.81,2.78,;11.48,3.56,;10.13,2.79,;10.13,1.25,;8.8,3.56,;7.47,2.79,;6.14,3.57,;5.37,2.24,;6.7,1.47,;6.14,.49,;4.81,1.25,;4.81,2.79,;7.47,1.25,;8.8,.48,;8.8,-1.06,;7.47,-1.82,;7.47,-3.36,;8.8,-4.13,;10.13,-3.36,;10.13,-1.82,;12.79,1.24,;14.12,.47,)|
BDBM50164940 O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)Nc1ccc(cc1)-c1ccccc1 |wU:3.2,10.12,(9.46,2.08,;9.46,3.62,;8.13,4.4,;6.79,3.63,;5.46,4.4,;4.14,3.63,;4.14,2.09,;5.46,1.32,;6,2.3,;4.67,3.07,;6.79,2.09,;8.13,1.32,;8.12,-.22,;6.77,-.99,;6.77,-2.53,;8.12,-3.3,;9.46,-2.53,;9.45,-.99,;10.79,4.39,;12.12,3.62,;13.45,4.38,;14.78,3.61,;14.78,2.07,;13.45,1.3,;12.12,2.07,;16.11,1.3,;17.44,2.07,;18.77,1.3,;18.78,-.24,;17.44,-1.01,;16.11,-.24,)|
BDBM50164941 Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cnc3ccccc3c2)cc1 |wU:9.8,16.18,(16.8,-.65,;15.45,.12,;15.45,1.67,;14.12,2.44,;12.79,1.67,;11.46,2.44,;10.13,1.67,;10.13,.13,;8.8,2.45,;7.47,1.68,;6.14,2.47,;5.35,1.14,;6.68,.37,;6.14,-.61,;4.81,.14,;4.81,1.68,;7.47,.14,;8.8,-.63,;8.8,-2.17,;10.13,-2.92,;10.13,-4.46,;8.8,-5.23,;8.8,-6.77,;7.47,-7.54,;6.14,-6.77,;6.14,-5.23,;7.47,-4.46,;7.45,-2.92,;12.79,.13,;14.12,-.64,)|
BDBM50167480 CC(C)(O)c1ccc2C3CNCC(C3)Cc2c1
BDBM50167481 Oc1cccc2C3CNCC(C3)Cc12
BDBM50167482 NC(=O)COc1ccc2C3CNCC(C3)Cc2c1
BDBM50166908 C1C2CNCC1c1cc3nccnc3cc21
BDBM50167456 Fc1cccc2C3CNCC(C3)Cc12
BDBM50167457 Fc1ccc2C3CNCC(C3)Cc2c1F
BDBM50167459 [O-][N+](=O)c1ccc2C3CNCC(C3)Cc2c1
BDBM50167460 C1NCC2CC1Cc1cc(ccc21)-c1ccccc1
BDBM50167461 COc1cccc2C3CNCC(C3)Cc12
BDBM50167462 Fc1ccc2C3CNCC(C3)Cc2c1
BDBM50167463 FC(F)Oc1ccc2C3CNCC(C3)Cc2c1
BDBM50167464 COC(=O)c1ccc2C3CNCC(C3)Cc2c1
BDBM50167465 C1Oc2ccc3CC4CNCC(C4)c3c2O1
BDBM50167466 Oc1ccc2C3CNCC(C3)Cc2c1
BDBM50167467 Nc1cccc(c1)-c1ccc2C3CNCC(C3)Cc2c1
BDBM50167468 CCOc1ccc2C3CNCC(C3)Cc2c1
BDBM50167469 COc1ccc2C3CNCC(C3)Cc2c1
BDBM50167471 COc1ccc(cc1)-c1ccc2C3CNCC(C3)Cc2c1
BDBM50167472 FC(F)(F)c1ccc(cc1)-c1ccc2C3CNCC(C3)Cc2c1
BDBM50167473 [O-][N+](=O)c1ccc2CC3CNCC(C3)c2c1
BDBM50167474 CC(C)c1ccc2C3CNCC(C3)Cc2c1
BDBM50167475 O=c1oc2ccc3C4CNCC(C4)Cc3c2o1
BDBM50167476 COc1ccc2C3CNCC(C3)Cc2c1O
BDBM50167477 C1NCC2CC1Cc1ccccc21
BDBM50167478 C1NCC2CC1Cc1cc(ccc21)-c1cccnc1
BDBM50167479 [O-][N+](=O)c1cccc2CC3CNCC(C3)c12
BDBM50170601 C1C[C@@]23CN1CC[C@@H]2Oc1cccnc1C3
BDBM50170269 CN1CC[C@@H]2CCc3cc[n+](BC#N)cc3[C@H]12
BDBM50170270 CN1CCC[C@H]1c1ccc[n+](BC#N)c1
BDBM50170271 CN1CC[C@H]2CCc3c(ccc[n+]3BC#N)[C@@H]12
BDBM50170602 CN[C@@H](C)C\C=C\c1cncc(OC(C)C)c1
BDBM50170586 C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C=O
BDBM50170587 O=C(NC1CN2CCC1CC2)c1ccc(s1)-c1ccccn1 |THB:2:3:9.10:7.6,(1.44,-.29,;1.92,1.19,;.87,2.33,;-.62,2,;-1.43,.87,;-3.01,1.83,;-4.67,.94,;-3.9,2.17,;-2.18,2.94,;-2.19,4.03,;-3.01,3.2,;3.43,1.5,;4.05,2.92,;5.58,2.75,;5.91,1.24,;4.56,.47,;7.31,.61,;7.47,-.92,;8.88,-1.55,;10.12,-.64,;9.96,.9,;8.55,1.52,)|
BDBM50170589 C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
BDBM50170590 O=C(NC1CN2CCC1CC2)c1ccc(s1)-c1ccsc1 |TLB:2:3:9.10:7.6,(1.44,-.29,;1.92,1.19,;.87,2.33,;-.62,2,;-1.43,.87,;-3.01,1.83,;-3.01,3.2,;-2.19,4.03,;-2.18,2.94,;-3.9,2.17,;-4.67,.94,;3.42,1.5,;4.05,2.92,;5.58,2.75,;5.91,1.24,;4.56,.47,;7.31,.61,;8.64,1.4,;9.79,.35,;9.16,-1.06,;7.63,-.9,)|
BDBM50170592 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C=O
BDBM50170598 C1c2cc(cnc2OC11CN2CCC1CC2)-c1ccccc1 |TLB:7:8:14.15:12.11,(6.42,-1.42,;7.72,-.59,;9.2,-.98,;10.3,.11,;9.9,1.6,;8.4,2,;7.31,.9,;5.79,1,;5.23,-.45,;4.43,-1.59,;2.85,-.63,;2.85,.74,;3.67,1.56,;3.69,.48,;1.97,-.29,;1.2,-1.52,;11.79,-.29,;12.86,.81,;14.36,.39,;14.75,-1.1,;13.66,-2.18,;12.18,-1.78,)|
BDBM50170600 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
BDBM50170584 CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)NC(CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CC(O)CC1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(N)=O
BDBM50174155 Cc1nc2cc3C4CC(CNC4)c3cc2n1CC(C)(C)C
BDBM50174156 C1C2CNCC1c1cc3[nH]cnc3cc21
BDBM50174158 Fc1cc2C3CC(CNC3)c2cc1F
BDBM50174160 CC(=O)Nc1ccc2C3CC(CNC3)c2c1
BDBM50174161 Fc1cccc2C3CC(CNC3)c12
BDBM50174163 CCCn1c(C)nc2cc3C4CC(CNC4)c3cc12
BDBM50174164 Cn1cnc2cc3C4CC(CNC4)c3cc12
BDBM50174165 C(c1nc2cc3C4CC(CNC4)c3cc2o1)c1ccccc1
BDBM50174166 C1C2CNCC1c1c2cccc1-c1ccccc1
BDBM50174170 C1C2CNCC1c1cc3ocnc3cc21
BDBM50174172 Oc1ccc2C3CC(CNC3)c2c1
BDBM50174173 Fc1ccc2C3CC(CNC3)c2c1
BDBM50174174 Cc1nc2cc3C4CC(CNC4)c3cc2nc1C
BDBM50174176 CC(C)Cn1cnc2cc3C4CC(CNC4)c3cc12
BDBM50174177 CCCn1cnc2cc3C4CC(CNC4)c3cc12
BDBM50174178 CC(C)c1nc2cc3C4CC(CNC4)c3cc2o1
BDBM50174179 Oc1cccc2C3CC(CNC3)c12
BDBM50174180 Cc1nc2cc3C4CC(CNC4)c3cc2n1C
BDBM50174183 FC(F)(F)c1ccc2C3CC(CNC3)c2c1
BDBM50174187 O=S(=O)(N1CCCC1)c1ccc2C3CC(CNC3)c2c1
BDBM50174188 O=S(=O)(N1CC1)c1ccc2C3CC(CNC3)c2c1
BDBM50174190 Cc1nc2cc3C4CC(CNC4)c3cc2o1
BDBM50174193 Cc1ccc2C3CC(CNC3)c2c1
BDBM50174196 FC(F)(F)c1cccc2C3CC(CNC3)c12
BDBM50174139 Cc1nc2cc3C4CC(CNC4)c3cc2[nH]1
BDBM50174141 CC(=O)c1ccc2C3CC(CNC3)c2c1
BDBM50174142 CC(C)Cn1c(C)nc2cc3C4CC(CNC4)c3cc12
BDBM50174143 N#Cc1ccc2C3CC(CNC3)c2c1
BDBM50174144 Clc1ccc2C3CC(CNC3)c2c1
BDBM50174145 Cc1nc2cc3C4CC(CNC4)c3cc2s1
BDBM50174147 CCCCn1cnc2cc3C4CC(CNC4)c3cc12
BDBM50174148 Cc1noc2cc3C4CC(CNC4)c3cc12
BDBM50174151 Nc1ccc2C3CC(CNC3)c2c1
BDBM50174152 Clc1cc2C3CC(CNC3)c2cc1Cl
BDBM50174154 C1C2CNCC1c1cc3n(cnc3cc21)-c1ccccc1
BDBM50177228 CN1C2CCC1C(C2)c1cncc(I)c1 |TLB:8:6:3.4:1|
BDBM50192903 CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1\C=C\c1ccccc1
BDBM50192904 CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
BDBM50192905 CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
BDBM50192906 CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1\C=C\c1ccccc1
BDBM50192907 CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1\C=C\c1ccccc1
BDBM50194068 Cc1cc(on1)C1C2CCC1NC2 |THB:3:6:9.8:12.11|
BDBM50194069 Clc1ccc(cn1)C1CC2CNC1C2 |THB:4:7:13:11.10|
BDBM50194070 Clc1ccc(cn1)C1CC2CCCC1N2 |THB:4:7:14:12.11.10|
BDBM50194071 Clc1ccc(cn1)C1CC2CC1CN2 |TLB:4:7:13.12:10|
BDBM50194072 Clc1ccc(cn1)C1C2CCC1NC2 |THB:4:7:10.9:13.12|
BDBM50201047 Cc1cncc(c1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50201048 Brc1cc(cnc1Br)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50202340 COc1cc-2c(C[C@@H]3N(C)CCc4c(Br)c(O)c(OC)c-2c34)cc1O |r|
BDBM50201049 Clc1cc(cnc1Cl)N1C[C@@H]2CCNC[C@H]12 |r|
BDBM50201050 NC(=O)c1cc(cnc1Br)N1C[C@@H]2CCNC[C@H]12 |r|
BDBM50201051 COc1ccc(cn1)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201052 C1N[C@H]2CN(CC[C@@H]12)c1cncnc1 |r|
BDBM50201053 Brc1ncc(cc1C#N)N1C[C@@H]2CCNC[C@H]12 |r|
BDBM50201054 Cc1cc(cnc1Cl)N1C[C@@H]2CCNC[C@H]12 |r|
BDBM50201055 Cc1cc(cnc1Cl)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201056 [O-][N+](=O)c1ccc(cn1)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201057 COc1cc(cnc1Br)N1C[C@@H]2CCNC[C@H]12 |r|
BDBM50201058 N#Cc1cncc(c1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50201059 Brc1cncc(c1)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201060 Clc1ccc(cn1)N1C[C@@H]2CCNC[C@H]12 |r|
BDBM50201061 Clc1cc(cnc1Cl)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201062 Clc1ccc(cn1)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201063 C1[C@@H]2CCNC[C@@H]2N1c1cncnc1 |r|
BDBM50201064 Brc1ncc(cc1C#N)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201065 CCOc1cncc(c1)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201066 COc1cncc(c1)N1C[C@@H]2CCNC[C@H]12 |r|
BDBM50201067 ONC(=N)c1cncc(c1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50201068 N#Cc1cncc(c1)N1C[C@H]2CCNC[C@@H]12 |r|
BDBM50201069 C1N[C@H]2CN(CC[C@@H]12)c1cccnc1 |r|
BDBM50201070 C1[C@@H]2CCNC[C@@H]2N1c1cccnc1 |r|
BDBM50201071 Clc1ccc(nn1)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201072 COc1cc(cnc1Br)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50201073 COc1cncc(c1)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50202318 COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c-2c34)cc1O |r|
BDBM50209211 COc1cc-2c(C[C@@H]3N(C)CCc4c(Br)c(O)c(OC)c-2c34)c(Br)c1O |r|
BDBM50209212 COc1cc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4-c2cc1OC
BDBM50209213 COc1cc-2c(C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c-24)cc1O
BDBM50209214 COc1cc-2c(C[C@H]3c4c(CC[N+]3(C)C)cc(O)c(OC)c-24)cc1O
BDBM50209215 COc1cc2C[C@H]3c4c(CC[N+]3(C)C)cc(O)c(OC)c4-c2cc1OC
BDBM50212288 [O-][N+](=O)NC1=NCCN1Cc1ccc(Cl)nc1 |t:4|
BDBM50217055 CNCCc1c([nH]c2cc(Br)ccc12)C(C)(C)C=C
BDBM50216315 Clc1ccc(cn1)N1CC2CC1CN2 |TLB:4:7:10:12.13|
BDBM50216316 Oc1cncc(c1)N1CC2CC1CN2 |w:9.15,11.13,THB:5:7:12.13:10|
BDBM50216317 NCc1cncc(c1)N1CC2CC1CN2 |w:10.16,12.14,THB:6:8:13.14:11|
BDBM50216318 Fc1ccc(cn1)N1CC2CC1CN2 |w:9.15,11.13,THB:4:7:12.13:10|
BDBM50216319 Cc1cc(cnc1Cl)N1CC2CC1CN2 |w:10.10,12.14,TLB:3:8:14.13:11|
BDBM50216321 NC(=O)c1cncc(c1)N1CC2CC1CN2 |w:11.17,13.15,THB:7:9:14.15:12|
BDBM50216324 C1CC2CNC1CN2c1cccnc1 |w:2.1,5.4,TLB:8:7:4.3:0.1|
BDBM50216326 Nc1ccc(cn1)N1CC2CC1CN2 |w:9.15,11.13,THB:4:7:12.13:10|
BDBM50216327 Oc1cc(cnc1Cl)N1CC2CC1CN2 |w:10.16,12.14,THB:3:8:13.14:11|
BDBM50216328 COc1cc(cnc1Cl)N1CC2CC1CN2 |w:13.15,11.17,TLB:4:9:15.14:12|
BDBM50216330 COc1cncc(c1)N1CC2CC1CN2 |w:10.16,12.14,THB:6:8:13.14:11|
BDBM50216332 Cc1ccc(cn1)N1CC2CC1CN2 |w:9.15,11.13,THB:4:7:12.13:10|
BDBM50216335 [O-][N+](=O)c1ccc(cn1)N1CC2CC1CN2 |w:11.17,13.15,THB:6:9:14.15:12|
BDBM50216336 COc1ccc(cn1)N1CC2CC1CN2 |w:10.10,12.14,TLB:5:8:14.13:11|
BDBM50216337 Clc1cc(cnc1Cl)N1CC2CC1CN2 |w:10.10,12.14,TLB:3:8:14.13:11|
BDBM50216338 N#Cc1cncc(c1)N1CC2CC1CN2 |w:10.16,12.14,THB:6:8:13.14:11|
BDBM50216342 C1NC2CC1CN(C2)c1cccnc1 |w:2.1,4.3,TLB:8:6:3:0.1|
BDBM50216343 Clc1ccc(cn1)N1CC2CC1CCN2 |w:11.13,9.10,THB:4:7:10:14.13.12|
BDBM50216347 C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
BDBM50216349 C1C2CN(C1CNC2)c1cccnc1 |w:4.5,1.0,THB:8:3:0:7.6.5|
BDBM50216352 C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1 |w:4.3,6.5,TLB:9:8:5:1.3|
BDBM50221437 CC[C@@H]1CC[C@@H](CCCC#C)N2CCCC[C@@H]12
BDBM50221438 CCCCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
BDBM50221439 CC[C@@H]1CC[C@@H](CCCC=C)N2CCCC[C@@H]12
BDBM50221882 C[N+]1(C)CCC[C@@H]1c1ccc2ncccc2c1
BDBM50221883 CN1CCC[C@H]1c1ccc2ncccc2c1
BDBM50221884 CN1CCCC1c1ccc2ncccc2c1 |w:5.6|
BDBM50221885 C[N+]1(C)CCC[C@H]1c1ccc2ncccc2c1
BDBM50221886 CN1CCC[C@@H]1c1ccc2ncccc2c1
BDBM50221887 C[N+]1(C)CCCC1c1ccc2ncccc2c1 |w:6.7|
BDBM50221888 C[N+](C)(C)CCC#Cc1ccc2ncccc2c1
BDBM50223063 CC1C[N+]2(CCN(CCc3ccccc3)CC2)CC(C)O1 |w:1.0,18.20|
BDBM50224454 C1[C@H]2CNC[C@H]2N1c1cccnc1
BDBM50224455 COc1cncc(c1)N1C[C@H]2CNC[C@@H]12
BDBM50224456 COc1cncc(c1)N1C[C@@H]2CN[C@@H]2C1
BDBM50224457 C1[C@@H]2CNC[C@@H]2N1c1cccnc1
BDBM50224458 COc1cc(cnc1Br)N1C[C@H]2CN[C@H]2C1
BDBM50224459 COc1cc(cnc1Br)N1C[C@@H]2CN[C@@H]2C1
BDBM50224460 N#Cc1cncc(c1)N1C[C@@H]2CNC[C@H]12
BDBM50224461 C#Cc1cncc(c1)N1C[C@H]2CNC[C@@H]12
BDBM50224462 C1N[C@@H]2CN(C[C@H]12)c1cccnc1
BDBM50224463 Clc1cncc(c1)N1C[C@H]2CNC[C@@H]12
BDBM50224464 Clc1cc(cnc1Cl)N1C[C@@H]2CNC[C@H]12
BDBM50224465 Cc1cc(cnc1Cl)N1C[C@H]2CNC[C@@H]12
BDBM50224466 C1N[C@H]2CN(C[C@@H]12)c1cccnc1
BDBM50224467 Clc1cc(cnc1Cl)N1C[C@H]2CNC[C@@H]12
BDBM50224468 Cc1ncc(cc1C#N)N1C[C@H]2CNC[C@@H]12
BDBM50224469 NC(=O)c1cc(cnc1Br)N1C[C@H]2CNC[C@@H]12
BDBM50224470 Cc1ncc(cc1C#N)N1C[C@@H]2CNC[C@H]12
BDBM50224471 Brc1cncc(c1)N1C[C@H]2CNC[C@@H]12
BDBM50224472 Brc1ncc(cc1C#N)N1C[C@H]2CNC[C@@H]12
BDBM50224473 N#Cc1cncc(c1)N1C[C@@H]2CN[C@@H]2C1
BDBM50224474 C#Cc1cncc(c1)N1C[C@@H]2CNC[C@H]12
BDBM50224475 ONC(=N)c1cncc(c1)N1C[C@H]2CNC[C@@H]12
BDBM50224476 Brc1cncc(c1)N1C[C@@H]2CN[C@@H]2C1
BDBM50224477 COc1cncc(c1)N1C[C@@H]2CNC[C@H]12
BDBM50224478 Brc1cc(cnc1Br)N1C[C@@H]2CN[C@@H]2C1
BDBM50224479 N#Cc1cncc(c1)N1C[C@H]2CN[C@H]2C1
BDBM50224480 Cc1ncc(cc1C#N)N1C[C@@H]2CN[C@@H]2C1
BDBM50224481 Cc1cncc(c1)N1C[C@@H]2CNC[C@H]12
BDBM50224483 Clc1cc(cnc1Cl)N1C[C@@H]2CN[C@@H]2C1
BDBM50224484 Brc1cncc(c1)N1C[C@@H]2CNC[C@H]12
BDBM50224485 Cc1cc(cnc1Cl)N1C[C@@H]2CNC[C@H]12
BDBM50224486 Brc1cc(cnc1Br)N1C[C@H]2CNC[C@@H]12
BDBM50224487 Clc1cc(cnc1Cl)N1C[C@H]2CN[C@H]2C1
BDBM50224488 Cc1ncc(cc1C#N)N1C[C@H]2CN[C@H]2C1
BDBM50224489 Cc1cc(cnc1C)N1C[C@H]2CNC[C@@H]12
BDBM50224490 Clc1ccc(cn1)N1C[C@H]2CNC[C@@H]12
BDBM50224491 COc1cncc(c1)N1C[C@H]2CN[C@H]2C1
BDBM50224493 Cc1cc(cnc1C)N1C[C@@H]2CN[C@@H]2C1
BDBM50224494 [O-][n+]1cc(cc(c1)N1C[C@H]2CNC[C@@H]12)C#N
BDBM50224440 Brc1cncc(c1)N1C[C@H]2CN[C@H]2C1
BDBM50224441 Clc1ccc(cn1)N1C[C@@H]2CN[C@@H]2C1
BDBM50224442 Brc1ncc(cc1C#N)N1C[C@@H]2CN[C@@H]2C1
BDBM50224443 Clc1cc(cnc1Br)N1C[C@@H]2CN[C@@H]2C1
BDBM50224444 Cc1cncc(c1)N1C[C@@H]2CN[C@@H]2C1
BDBM50224445 Cc1cc(cnc1C)N1C[C@@H]2CNC[C@H]12
BDBM50224446 Cc1cc(cnc1Cl)N1C[C@H]2CN[C@H]2C1
BDBM50224447 Clc1ccc(cn1)N1C[C@H]2CN[C@H]2C1
BDBM50224448 Clc1ccc(cn1)N1C[C@@H]2CNC[C@H]12
BDBM50224449 Cc1cc(cnc1Cl)N1C[C@@H]2CN[C@@H]2C1
BDBM50224450 COc1cc(cnc1Br)N1C[C@H]2CNC[C@@H]12
BDBM50224451 Cc1cc(cnc1C)N1C[C@H]2CN[C@H]2C1
BDBM50224452 N#Cc1cncc(c1)N1C[C@H]2CNC[C@@H]12
BDBM50224453 Clc1cncc(c1)N1C[C@@H]2CN[C@@H]2C1
BDBM50226620 Clc1ccc(cn1)C1CC2NC1c1ccccc21 |w:9.10,7.7,11.11,THB:16:17:10:7.8,13:12:10:7.8,TEB:4:7:17.12:10|
BDBM50226621 Clc1cc2CN3C4CCC3C(C4)c2cn1 |w:6.12,9.8,10.11,TLB:12:10:5:7.8,THB:4:5:7.8:10.11,TEB:8:9:6.11:4.3.12|
BDBM50226622 Fc1ncc(cc1-c1ccccc1)C1CC2NC1c1ccccc21 |w:15.17,13.14,17.18,THB:22:23:16:13.14,19:18:16:13.14,TEB:4:13:23.18:16|
BDBM50226623 Cc1nc(Cl)ccc1C1CC2CCC1N2 |w:10.10,8.8,13.13,TEB:7:8:11.12:14|
BDBM50226624 Clc1ccc2C3CC4CCC3N4Cc2n1 |w:7.6,10.9,5.5,TLB:12:11:8.9:5.6,THB:4:5:11:8.9,TEB:9:10:7.6:12.13.4|
BDBM50226625 Cc1cc(Cl)ncc1C1CC2CCC1N2 |w:10.10,8.8,13.13,TEB:7:8:11.12:14|
BDBM50226626 Nc1ccc2C3CC4CCC3N4Cc2n1 |w:7.6,10.9,5.5,TLB:12:11:8.9:5.6,THB:4:5:11:8.9,TEB:9:10:7.6:12.13.4|
BDBM50226627 Nc1cc2CN3C4CCC3C(C4)c2cn1 |w:6.12,9.8,10.11,TLB:12:10:5:7.8,THB:4:5:7.8:10.11,TEB:8:9:6.11:4.3.12|
BDBM50240856 CN1C2CCC1C(C2)c1ccnnc1 |TLB:8:6:1:4.3|
BDBM50264117 COc1cc(O)ccc1\C=C1/CCC[NH+]=C1c1cccnc1 |c:15|
BDBM50257941 C1CNC2(C1)CCN(C2)c1cccnc1
BDBM50241748 CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1 |r,t:4,11|
BDBM50270282 C1CN2CCC1\C(C2)=C\c1ccccc1 |(-9.93,3.02,;-9.93,1.47,;-8.6,.7,;-7.85,2.03,;-9.33,2.44,;-8.6,3.79,;-7.26,3.02,;-7.26,1.47,;-5.93,3.79,;-4.59,3.01,;-4.6,1.48,;-3.27,.71,;-1.94,1.47,;-1.94,3.02,;-3.27,3.78,)|
BDBM50278955 C1NC[C@@H]2CN(C[C@H]12)c1ccc(nn1)-c1ccccc1 |r|
BDBM50278956 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50284016 CCC(=O)C1=CCCN(C)C1 |t:4|
BDBM50290626 C1CN[C@H](C1)c1cc2ncccc2o1
BDBM50290627 CN1CCC[C@@H]1c1cc2ncccc2o1
BDBM50290628 CN1CCC[C@H]1c1cc2ncccc2o1
BDBM50292174 Clc1ccc(cn1)C1CC2CCCCC1N2 |THB:4:7:15:13.10.12.11|
BDBM50292175 Clc1ccc(cn1)[C@@H]1CC2CC1CN2 |TLB:4:7:13.12:10|
BDBM50292176 Clc1ccc(cn1)[C@@H]1CC2CNC1C2 |THB:4:7:13:11.10|
BDBM50292177 Clc1ccc(cn1)C1CC2NCC12
BDBM50292178 Clc1ccc(cn1)C1CC2CCC1NC2 |THB:4:7:13.14:11.10|
BDBM50292179 Clc1ccc(cn1)C1CCC2CCC1N2 |THB:4:7:14:12.11|
BDBM50292180 Clc1ccc(cn1)C1CC2CNC12
BDBM50287850 COc1cccc(OC[C@@H]2CCCN2C)c1
BDBM50287824 CN1CCC[C@H]1COc1ccccc1
BDBM50302924 CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
BDBM50302925 CC(NC(C)(C)C)C(=O)c1cccc(F)c1
BDBM50302927 CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
BDBM50302928 CC(N1CCCCC1)C(=O)c1cccc(Cl)c1
BDBM50302929 CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
BDBM50302930 CC(NC(C)(C)C)C(=O)c1cccc(Br)c1
BDBM50302935 CC(CNC(C)(C)C)C(=O)c1cccc(Cl)c1
BDBM50302936 CC(NC(C)(C)C)C(=O)c1cccs1
BDBM50302938 CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
BDBM50302940 CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
BDBM50302941 CC(NC(C)(C)C)C(=O)c1ccc(C)cc1
BDBM50302942 CC(NC(C)(C)C)C(=O)c1cccc(C)c1
BDBM50302908 CC(N(C)C)C(=O)c1cccc(Cl)c1
BDBM50302910 CC(NC(C)(C)C)C(=O)c1ccc(Br)cc1
BDBM50302911 CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
BDBM50302914 CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
BDBM50302916 CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
BDBM50302917 CC(NC(C)(C)C)C(=O)c1ccc(C)c(Cl)c1
BDBM50302918 CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
BDBM50302919 CC(N(C)C(C)(C)C)C(=O)c1cccc(Cl)c1
BDBM50302922 CC(NC(C)(C)C)C(=O)c1ccc(Br)c(C)c1
BDBM50300802 O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50308112 CC(NC1CCCC1)C(=O)c1cccc(F)c1
BDBM50308113 CC(NC1CCCC1)C(=O)c1cccc(Br)c1
BDBM50308114 CC(NC1CCCC1)C(=O)c1cccc(C)c1
BDBM50308115 CC(NC1CCCC1)C(=O)c1cccc(c1)[N+]([O-])=O
BDBM50308116 CC(N1CCCCC1)C(=O)c1cccc(F)c1
BDBM50308117 CC(N1CCCCC1)C(=O)c1cccc(Br)c1
BDBM50308118 CC(N1CCCCC1)C(=O)c1cccc(C)c1
BDBM50308119 COc1cccc(c1)C(=O)C(C)N1CCCCC1
BDBM50308120 CC(N1CCCCC1)C(=O)c1cccc(c1)[N+]([O-])=O
BDBM50308121 COc1cccc(c1)C(=O)C(C)NC1CCCC1
BDBM50308122 COc1cccc(c1)C(=O)C(C)NC(C)(C)C
BDBM50308123 CC(NC(C)(C)C)C(=O)c1cccc(c1)[N+]([O-])=O
BDBM50319927 Clc1ccc(nn1)N1C[C@@H]2C[C@H]1CN2 |r|
BDBM50319928 Clc1ccc(nn1)N1C[C@H]2C[C@@H]1CN2 |r|
BDBM50319929 CN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1 |r|
BDBM50319930 CN1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nn1 |r|
BDBM50319931 C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1 |r|
BDBM50319932 C1N[C@H]2C[C@@H]1N(C2)c1ccc(nn1)-c1ccccc1 |r|
BDBM50319933 C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
BDBM50319935 C[N+]1(C)C[C@H]2C[C@@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
BDBM50319934 CN1C[C@H]2C[C@@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
BDBM50319936 CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
BDBM50319673 Fc1ccc(cc1)-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
BDBM50328001 C(Oc1cncc(c1)N1CCNCC1)[C@@H]1CCCN1 |r|
BDBM50328002 C(Oc1cncc(c1)N1Cc2ccccc2C1)[C@@H]1CCCN1 |r|
BDBM50328003 C(Oc1cncc(c1)-n1ccc2ccccc12)[C@@H]1CCCN1 |r|
BDBM50328004 CCN(CC)c1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50328005 CCN(c1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50328006 C(Oc1cncc(c1)N1CCOCC1)[C@@H]1CCCN1 |r|
BDBM50328007 CN(Cc1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50328008 CN1CC[C@H]1COc1cncc(c1)N1CCCCC1 |r|
BDBM50328009 C(Nc1cncc(OC[C@@H]2CCCN2)c1)c1ccccc1 |r|
BDBM50328013 C(Oc1cncc(c1)N1CCc2ccccc12)[C@@H]1CCCN1 |r|
BDBM50328010 C(Oc1cncc(c1)N1CCCCC1)[C@@H]1CCN1 |r|
BDBM50328011 C(Oc1cncc(c1)N1CCCCC1)[C@@H]1CCCN1 |r|
BDBM50328012 C(Oc1cncc(c1)N1CCSCC1)[C@@H]1CCCN1 |r|
BDBM50328014 CN1CCC[C@H]1COc1cncc(c1)N1CCCCC1 |r|
BDBM50328015 C(Oc1cncc(c1)N1CCCC1)[C@@H]1CCCN1 |r|
BDBM50328016 C(Oc1cncc(Nc2ccccc2)c1)[C@@H]1CCCN1 |r|
BDBM50312545 Clc1ncc(cc1-c1ccccc1)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:4:13:16.17:19|
BDBM50328000 CCCCNc1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50320559 COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(O)c1 |c:11|
BDBM50320560 Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:10|
BDBM50320561 FC(F)Oc1ccccc1\C=C1/CCCN=C1c1cccnc1 |c:16|
BDBM50320562 OCCN(CCO)c1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:16|
BDBM50320563 COc1cc(OC)c(\C=C2/CCCN=C2c2cccnc2)c(OC)c1 |c:13|
BDBM50320564 COc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:11|
BDBM50320565 COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC(C)C)c1 |c:11|
BDBM50320566 CC(=O)Nc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:13|
BDBM50320567 Oc1ccc(\C=C2/CCCN=C2c2cccnc2)c(O)c1 |c:10|
BDBM50320568 C1CN=C(\C(C1)=C\c1ccc2OCCOc2c1)c1cccnc1 |c:2|
BDBM50320569 CC(=O)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:13|
BDBM50320525 CSc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:11|
BDBM50320526 Nc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:10|
BDBM50320527 C1Oc2ccc(\C=C3/CCCN=C3c3cccnc3)cc2O1 |c:11|
BDBM50320528 CCN(CC)c1ccc(\C=C2/CCCN=C2c2cccnc2)c(O)c1 |c:14|
BDBM50320529 CCC(CC)Oc1cc(OC)ccc1\C=C1/CCCN=C1c1cccnc1 |c:20|
BDBM50320530 CNc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:11|
BDBM50320531 CN(C)c1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:12|
BDBM50320532 C1CN=C(\C(C1)=C\c1ccc(cc1)N1CCOCC1)c1cccnc1 |c:2|
BDBM50320533 Cc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:10|
BDBM50320534 Cc1cc(O)cc(C)c1\C=C1/CCCN=C1c1cccnc1 |c:15|
BDBM50320535 CC(=O)c1ccc(C=C2CCCN=C2c2cccnc2)cc1 |w:7.6,c:12|
BDBM50320536 COc1cc(\C=C2/CCCN=C2c2cccnc2)cc(OC)c1OC |c:10|
BDBM50320537 FC(F)(F)Oc1ccccc1\C=C1/CCCN=C1c1cccnc1 |c:17|
BDBM50320538 C1CN=C(\C(C1)=C\c1cc2ccccc2o1)c1cccnc1 |c:2|
BDBM50320539 CCCCOc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:14|
BDBM50320541 CC(C)(C)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:14|
BDBM50322508 CC1NC(C)(C)COC1(O)c1ccccn1
BDBM50322512 CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 |r|
BDBM50322513 CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 |r|
BDBM50322514 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)-c1ccc2ccccc2c1 |r|
BDBM50320542 COc1cc(ccc1C=C1CCCN=C1c1cccnc1)C(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |r,w:8.8,c:14|
BDBM50320543 N#Cc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:11|
BDBM50322509 CC1NC(C)(C)COC1(O)c1cccnc1
BDBM50322510 C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1 |r|
BDBM50322511 C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 |r|
BDBM50322515 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)-c1cccc2ccccc12 |r|
BDBM50322516 CC1NC(C)(C)COC1(O)c1cc(Cl)cc(Cl)c1
BDBM50322517 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(F)cc(F)c1 |r|
BDBM50322518 CC1NC(C)(C)COC1(O)c1ccc(Cl)c(Cl)c1
BDBM50322519 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1 |r|
BDBM50322520 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(cc1)-c1ccccc1 |r|
BDBM50322524 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)cc1 |r|
BDBM50322525 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |r|
BDBM50322526 COc1cccc(c1)[C@]1(O)OCC(C)(C)N[C@H]1C |r|
BDBM50322530 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |r|
BDBM50322531 C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1 |r|
BDBM50322532 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 |r|
BDBM50320544 Clc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:10|
BDBM50320545 CC(=O)Oc1ccccc1\C=C1/CCCN=C1c1cccnc1 |c:16|
BDBM50320546 CC(C)(C)C(=O)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:16|
BDBM50322521 COc1ccc(cc1)[C@]1(O)OCC(C)(C)N[C@H]1C |r|
BDBM50322522 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(C)cc1 |r|
BDBM50322523 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1 |r|
BDBM50322527 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1 |r|
BDBM50322528 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1 |r|
BDBM50322529 C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1 |r|
BDBM50320547 FC(F)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:13|
BDBM50320548 C1CN=C(\C(C1)=C\c1ccccc1)c1cccnc1 |c:2|
BDBM50320549 Cc1cc(C)c(\C=C2/CCCN=C2c2cccnc2)c(C)c1 |c:11|
BDBM50320550 C1CN=C(\C(C1)=C\c1ccc(cc1)-n1ccnn1)c1cccnc1 |c:2|
BDBM50320551 FC(F)(F)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:14|
BDBM50320552 CCCc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1 |c:12|
BDBM50320553 COc1cccc(\C=C2/CCCN=C2c2cccnc2)c1 |c:12|
BDBM50320554 Cc1cc(\C=C2/CCCN=C2c2cccnc2)cc(C)c1O |c:9|
BDBM50320555 CC(C)(C)C(=O)Oc1ccccc1\C=C1/CCCN=C1c1cccnc1 |c:19|
BDBM50320556 COc1ccc2cc(\C=C3/CCCN=C3c3cccnc3)ccc2c1 |c:13|
BDBM50320557 Oc1cccc(\C=C2/CCCN=C2c2cccnc2)c1 |c:11|
BDBM50320558 COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC(C)=O)c1 |c:11|
BDBM50323669 C1[C@@H]2C[C@H](Oc3ccccc3-c3cccnc3)[C@H]1CNC2 |r|
BDBM50323670 COc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323671 Oc1ccncc1-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323672 Oc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323673 Oc1cncc(c1)-c1ccccc1O[C@@H]1C[C@@H]2C[C@H]1CNC2 |r|
BDBM50323674 Fc1ccncc1-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323675 Fc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323676 Nc1ccncc1-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323677 Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323678 CS(=O)(=O)Nc1ccncc1-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323679 CS(=O)(=O)Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323680 CS(=O)(=O)Nc1cncc(c1)-c1ccccc1O[C@@H]1C[C@@H]2C[C@H]1CNC2 |r|
BDBM50323681 CCS(=O)(=O)Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323682 CC(C)S(=O)(=O)Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323683 CC(=O)Nc1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323684 NC(=O)c1cncc(c1)-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50323687 C1[C@H]2C[C@@H](Oc3ccccc3-c3cccnc3)[C@@H]1CNC2 |r|
BDBM50323688 COc1ccncc1-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1CNC2 |r|
BDBM50326218 O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc23)CC1
BDBM50326219 CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
BDBM50312546 Fc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312547 Fc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312548 Clc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312549 Clc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312550 Clc1ncc(cc1-c1cccc(Br)c1)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:4:14:17.18:20|
BDBM50312551 [O-][N+](=O)c1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
BDBM50312552 [O-][N+](=O)c1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
BDBM50312553 Nc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312554 Nc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20|
BDBM50312555 COc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:10:15:18.19:21|
BDBM50312556 COc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:10:15:18.19:21|
BDBM50312557 CN(C)c1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
BDBM50339933 C(CC#Cc1cc(C#CCCC[n+]2cccc(c2)-c2ccccc2)c(cc1C#CCCC[n+]1cccc(c1)-c1ccccc1)C#CCCC[n+]1cccc(c1)-c1ccccc1)C[n+]1cccc(c1)-c1ccccc1
BDBM50331008 CC1CN(Cc2ccccc2)CCC1N1C(=O)Cc2ccccc12
BDBM50331009 CCC(C)(C)C1CCC(CC1)N1CCC(CC1)C1C(=O)Nc2ccccc12 |(39.59,-9.39,;39.59,-10.93,;38.25,-11.69,;38.24,-13.23,;39.57,-12.46,;36.92,-10.92,;35.58,-11.68,;34.26,-10.91,;34.26,-9.37,;35.59,-8.59,;36.93,-9.37,;32.93,-8.59,;31.6,-9.36,;30.27,-8.59,;30.27,-7.05,;31.6,-6.28,;32.93,-7.05,;28.94,-6.29,;28.76,-4.75,;29.9,-3.72,;27.26,-4.44,;26.5,-5.77,;25,-6.09,;24.53,-7.55,;25.56,-8.69,;27.06,-8.37,;27.53,-6.91,)|
BDBM50331016 C(N1CC2CCC1CC(=C2)c1cccnc1)c1ccccc1 |c:9|
BDBM50331017 C(N1CC2CC1C=C(C2)c1cnc2ccccc2c1)c1ccccc1 |c:7,(-5.87,-18.12,;-4.53,-17.36,;-4.2,-15.8,;-2.81,-15.04,;-2.88,-13.53,;-3.47,-16.6,;-1.98,-16.53,;-.9,-17.3,;-1.29,-15.71,;.43,-18.07,;.43,-19.61,;1.77,-20.38,;3.1,-19.6,;4.43,-20.37,;5.77,-19.6,;5.76,-18.05,;4.42,-17.29,;3.1,-18.06,;1.76,-17.3,;-7.2,-17.34,;-7.18,-15.8,;-8.51,-15.02,;-9.85,-15.78,;-9.86,-17.33,;-8.53,-18.1,)|
BDBM50331018 O=C1Cc2ccccc2N1C1CC2CC(C1)N(Cc1ccccc1)C2
BDBM50341207 CCN1[C@@H](C)[C@@](O)(OCC1(C)C)c1cccc(Cl)c1 |r|
BDBM50341208 CCCN1[C@@H](C)[C@@](O)(OCC1(C)C)c1cccc(Cl)c1 |r|
BDBM50332834 COC1=NO[C@H](C1)[C@@H]1CCCN1 |r,t:2|
BDBM50332835 COC1=NO[C@@H](C1)[C@@H]1CCCN1 |r,t:2|
BDBM50332836 COC1=NO[C@H](C1)[C@@H]1CCCN1C |r,t:2|
BDBM50332837 CC(C)(C)OC1=NO[C@@H](C1)[C@@H]1CCCN1 |r,t:5|
BDBM50332838 CC1=NO[C@H](C1)[C@@H]1CCCN1 |r,t:1|
BDBM50332839 CC1=NO[C@@H](C1)[C@@H]1CCCN1 |r,t:1|
BDBM50332840 CN1CCC[C@H]1[C@H]1CC(C)=NO1 |r,c:10|
BDBM50332841 BrC1=NO[C@H](C1)[C@@H]1CCCN1 |r,t:1|
BDBM50332842 CN1CCC[C@H]1[C@H]1CC(Br)=NO1 |r,c:10|
BDBM50331010 CN1C2CCC1CC(C2)N1C(=O)Cc2ccccc12 |TLB:9:7:1:3.4|
BDBM50331011 CN1C2CCCC1CC(C2)N1C(=O)Cc2ccccc12 |TLB:10:8:1:3.5.4|
BDBM50331012 O=C1Cc2ccccc2N1C1CC2CCCC(C1)N2 |THB:9:10:18:13.15.14|
BDBM50331013 CCOC(=O)N1C2CCCC1C=C(C2)c1cccnc1 |c:12|
BDBM50331014 CN1C2CCCC1C=C(C2)c1cccnc1 |c:8|
BDBM50331015 CN1C2CCCC1C=C(C2)c1cnc2ccccc2c1 |c:8|
BDBM50331019 CN1CC2CC1CC(C2)N1C(=O)Cc2ccccc12
BDBM50329578 Brc1ccc2[C@H]3CNC[C@H](C3)Cn2c1=O |r|
BDBM50329579 Fc1ccc2[C@H]3CNC[C@H](C3)Cn2c1=O |r,TLB:3:4:10:6.8.7,THB:13:12:10:6.8.7|
BDBM50329580 FC(F)(F)c1ccc2[C@H]3CNC[C@H](C3)Cn2c1=O |r,TLB:6:7:13:9.11.10,THB:16:15:13:9.11.10|
BDBM50329581 Cc1ccc2[C@H]3CNC[C@H](C3)Cn2c1=O |r,TLB:3:4:10:6.8.7,THB:13:12:10:6.8.7|
BDBM50329582 BrN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 |r|
BDBM50329583 IN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 |r,TLB:11:13:4:6.1.2,THB:8:7:4:6.1.2,0:1:7.13.14:4|
BDBM50355118 OCCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50349794 COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2 |r|
BDBM50349798 COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2 |r|
BDBM50346172 C(C1CC2CCN1CC2)c1cccnc1 |(-4.02,-14.82,;-2.68,-15.59,;-1.35,-14.83,;-.02,-15.61,;-.03,-17.15,;-1.37,-17.91,;-2.69,-17.13,;-1.18,-16.89,;-1.65,-15.85,;-5.36,-15.59,;-6.68,-14.81,;-8.01,-15.59,;-8.01,-17.12,;-6.68,-17.89,;-5.36,-17.12,)|
BDBM50357064 CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1 |r|
BDBM50349795 COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C |r,TLB:20:19:6.7:4.10.9|
BDBM50349796 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(Cl)c(C)c1)c1cc(no1)-c1ccccc1 |r,TLB:0:1:4.3:6.7.8|
BDBM50349797 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(Cl)c(C)c1)c1cc(C)no1 |r,TLB:0:1:4.3:6.7.8|
BDBM50349799 COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2C |r,TLB:20:19:6.7:4.10.9|
BDBM50349800 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(Cl)cc1)c1nc2cc(C)c(C)cc2[nH]1 |r,TLB:0:1:4.3:6.7.8|
BDBM50349801 COc1ccc(cc1)-c1cc(on1)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2C |r,TLB:28:27:15.16:13.19.18|
BDBM50349802 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(C)cc1)c1cc(no1)-c1ccc(Cl)cc1 |r,TLB:0:1:4.3:6.7.8|
BDBM50349803 CCc1cc(on1)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C |r,TLB:22:21:9.10:7.13.12|
BDBM50349804 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(C)cc1)C(=O)OC1CCC1 |r,TLB:0:1:4.3:6.7.8|
BDBM50349805 CC(C)OC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C |r,TLB:21:20:8.9:6.12.11|
BDBM50364856 O=S1(=O)c2ccccc2-c2ccc(cc12)N1CCN2CCC1CC2 |(9.73,-11.78,;8.95,-13.11,;8.19,-11.77,;7.7,-14.01,;6.2,-13.68,;5.16,-14.83,;5.64,-16.29,;7.13,-16.62,;8.17,-15.48,;9.71,-15.48,;10.72,-16.64,;12.24,-16.34,;12.73,-14.89,;11.72,-13.72,;10.21,-14.03,;14.25,-14.59,;15.21,-15.86,;16.72,-15.87,;17.72,-14.73,;17.48,-13.28,;16.07,-12.5,;14.65,-13.09,;15.41,-14.42,;16.75,-13.64,)|
BDBM50364857 CN1CC2CN(CC2C1)c1ccc2oc3ccccc3c(=O)c2c1
BDBM50382472 COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50382473 COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50382474 OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50381980 COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
BDBM50382048 Fc1ccccc1C(=O)Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1
BDBM50382405 Cc1cccc(NC(=O)c2cc(N)ccc2N2CCCCC2)n1
BDBM50382406 Fc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2F)CC1
BDBM50382407 OC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1
BDBM50382408 O[C@]1(CC(=O)c2ccco2)C(=O)N(CC=C)c2ccc(Cl)cc12 |r|
BDBM50382465 OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50382466 OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50382467 CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50382468 CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50382469 O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50382470 O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1 |r|
BDBM50382471 O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50366923 CCN(C)C1CCCc2ccncc12
BDBM50364890 CCN(CC)CCOc1ccc2-c3ccc(OCCN(CC)CC)cc3C(=O)c2c1
BDBM50366779 CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)|
BDBM50366799 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4 |r|
BDBM50380097 O=C(CN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50380098 O=C(CCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50380099 O=C(CCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50380100 O=C(CCCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
BDBM50369323 CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C |r|
BDBM50398844 CN1CC2CC(C1)C=C(C2)c1ccc(F)nc1 |c:8,THB:10:8:2.1.6:4|
BDBM50398845 Fc1ccc(cn1)C1=CC2CNCC(C2)C1 |t:8,TLB:4:7:12.11.10:14|
BDBM50398846 C1NCC2CC1CC(=C2)c1cncc(c1)-c1ccccc1 |c:8,TLB:9:7:0.1.2:4|
BDBM50397934 Fc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397935 Fc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM50397936 Fc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50398847 N#Cc1cncc(c1)C1=C[C@@H]2CNC[C@@H](C2)C1 |r,t:9|
BDBM50398848 N#Cc1cncc(c1)C1=C[C@H]2CNC[C@H](C2)C1 |r,t:9|
BDBM50398849 Fc1cncc(c1)C1=C[C@@H]2CNC[C@@H](C2)C1 |r,t:8|
BDBM50397886 Brc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM50397887 Brc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397888 Clc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397937 Cc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397938 Cc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397939 O=C(N1CC2CNCC2C1)c1occc1C#N
BDBM50398850 Fc1cncc(c1)C1=C[C@H]2CNC[C@H](C2)C1 |r,t:8|
BDBM50398851 CN1CC2CC(C1)C=C(C2)c1cncc(Oc2ccccc2)c1 |c:8,THB:10:8:2.1.6:4|
BDBM50398852 COc1ccc(cn1)C1=CC2CNCC(C2)C1 |t:9,TLB:5:8:13.12.11:15|
BDBM50397889 Clc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM50397890 Clc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397891 Fc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50397940 O=C(N1CC2CNCC2C1)c1cc(co1)C#N
BDBM50397941 O=C(N1CC2CNCC2C1)c1ccc(o1)C#N
BDBM50397942 Brc1ccoc1C(=O)N1CC2CNCC2C1
BDBM50398853 CN1CC2CC(C1)C=C(C2)c1ccc(Cl)nc1 |c:8,THB:10:8:2.1.6:4|
BDBM50398854 FC(F)(F)c1cncc(c1)C1=CC2CNCC(C2)C1 |t:11,TLB:8:10:15.14.13:17|
BDBM50398855 CN1CC2CC(C1)C=C(C2)c1cncc(c1)C#N |c:8,THB:10:8:2.1.6:4|
BDBM50397892 Fc1coc(c1)C(=O)N1CC2CNCC2C1
BDBM50397893 Fc1ccc(o1)C(=O)N1CC2CNCC2C1
BDBM50397894 O=C(N1CC2CNC(C2)C1)c1ccncc1
BDBM50397943 C1CN2CCC1\C(C2)=C\c1cccnc1 |(25.06,-6.85,;25.06,-8.39,;26.39,-9.15,;27.1,-7.8,;25.61,-7.4,;26.39,-6.07,;27.72,-6.85,;27.72,-8.39,;29.06,-6.08,;30.39,-6.85,;31.72,-6.09,;33.06,-6.85,;33.07,-8.4,;31.73,-9.17,;30.39,-8.4,)|
BDBM50397944 C1NCC2CC1CN(C2)c1cccnc1
BDBM50397945 CN[C@@H](C)C\C=C\c1cccnc1 |r|
BDBM50397947 CC(=O)C=C1CN2CCC1CC2 |w:3.2,(15.93,-15.9,;14.6,-16.66,;14.59,-18.21,;13.26,-15.89,;11.92,-16.66,;11.92,-18.2,;10.59,-18.96,;9.26,-18.2,;9.26,-16.66,;10.59,-15.88,;9.81,-17.21,;11.3,-17.61,)|
BDBM50398856 CN1CC2CC(C1)C=C(C2)c1cncc(Cl)c1 |c:8,THB:10:8:2.1.6:4|
BDBM50398857 Clc1cncc(c1)C1=CC2CNCC(C2)C1 |t:8,TLB:5:7:12.11.10:14|
BDBM50398858 CN1CC2CC(C1)C=C(C2)c1cncc(F)c1 |c:8,THB:10:8:2.1.6:4|
BDBM50397895 O=C(N1CC2CNCC(C2)C1)c1ccncc1
BDBM50397896 O=C(N1CC2CNCC2C1)c1ccncc1
BDBM50397897 O=C(N1C[C@@H]2CN[C@H](C2)C1)c1ccco1 |r|
BDBM50398859 COc1cc(cnc1Cl)C1=CC2CC(CN(C)C2)C1 |t:10,THB:4:9:14.15.17:12|
BDBM50398860 COc1cc(cnc1Cl)C1=CC2CNCC(C2)C1 |t:10,TLB:4:9:14.13.12:16|
BDBM50398861 CN1CC2CC(C1)C=C(C2)c1cncc(OCc2ccccc2)c1 |c:8,THB:10:8:2.1.6:4|
BDBM50397898 O=C(N1C[C@H]2CN[C@@H](C2)C1)c1ccco1 |r|
BDBM50397899 O=C(N1CC2CNCC(C2)C1)c1ccco1
BDBM50397900 O=C(N1CC2CNCC2C1)c1ccco1
BDBM50397901 O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1 |r|
BDBM50398319 CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50398320 FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50398321 FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50398815 CC(C)Oc1cncc(c1)C1=CC2CNCC(C2)C1 |t:11,TLB:8:10:15.14.13:17|
BDBM50398816 COc1cncc(c1)C1=CC2CC(CN(C)C2)C1 |t:9,THB:6:8:13.14.16:11|
BDBM50398817 COc1cncc(c1)C1=CC2CNCC(C2)C1 |t:9,TLB:6:8:13.12.11:15|
BDBM50398862 C(Oc1cncc(c1)C1=CC2CNCC(C2)C1)c1ccccc1 |t:9,TLB:6:8:13.12.11:15|
BDBM50397902 O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1 |r|
BDBM50397903 O=C(C1CC1)N1CC2CNCC(C2)C1
BDBM50397904 O=C(C1CC1)N1CC2CNCC2C1
BDBM50397905 CCOc1cncc(\C=C\CCNC)c1
BDBM50398818 CN1C[C@H]2C[C@@H](C1)C=C(C2)c1cccnc1 |r,c:8|
BDBM50398819 CN1C[C@@H]2C[C@H](C1)C=C(C2)c1cccnc1 |r,c:8|
BDBM50398820 C1NC[C@@H]2C[C@H]1CC(=C2)c1cccnc1 |r,c:8|
BDBM50399413 OCCc1cc(on1)-c1cncc(OC[C@H]2NC[C@@H]3C[C@H]23)c1 |r|
BDBM50399414 CCc1cc(on1)-c1cncc(OC[C@H]2NC[C@@H]3C[C@H]23)c1 |r|
BDBM50399415 FC(F)(F)CCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50399416 CCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50399417 O=C(Nc1ccccc1)OCCc1cc(on1)-c1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50399425 OCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50399426 C(Cc1cc(on1)-c1cncc(OC[C@@H]2CCCN2)c1)N1CCOCC1 |r|
BDBM50397906 COc1ccc(cc1)C(=O)N1CC2CNCC(C2)C1
BDBM50397907 O=C(N1CC2CNCC(C2)C1)c1ccccc1
BDBM50397908 O=C(N1CC2CNCC2C1)c1ccc(Oc2ccccc2)cc1
BDBM50398821 C1NC[C@H]2C[C@@H]1CC(=C2)c1cccnc1 |r,c:8|
BDBM50398822 Fc1ccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)cc1 |t:13,TLB:10:12:17.16.15:19|
BDBM50398823 Clc1ccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)cc1 |t:13,TLB:10:12:17.16.15:19|
BDBM50399418 O=C(Nc1ccccc1)OCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50399419 CCNC(=O)OCCc1cc(on1)-c1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50399420 CCNC(=O)OCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50399421 FCCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50399422 FC(F)CCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50399423 COCCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50399424 CN1CCC[C@H]1COc1cncc(c1)-c1cc(CCO)no1 |r|
BDBM50399427 C(Cc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1)N1CCOCC1 |r|
BDBM50399428 OCCCc1cc(on1)-c1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50399429 OCCc1cc(on1)-c1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50397909 COc1ccc(cc1)C(=O)N1CC2CNCC2C1
BDBM50397910 O=C(N1CC2CNCC2C1)c1ccccc1
BDBM50397911 O=C(N1CC2CNCC2C1)c1ccccn1
BDBM50398824 Clc1cccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)c1 |t:14,TLB:11:13:18.17.16:20|
BDBM50398825 Clc1ccccc1Oc1cncc(c1)C1=CC2CNCC(C2)C1 |t:16,TLB:12:14:19.18.17:21|
BDBM50398826 COc1ccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)cc1 |t:14,TLB:11:13:18.17.16:20|
BDBM50397912 O=C(N1CC2CNCC2C1)c1cccnc1
BDBM50397913 Cc1ncoc1C(=O)N1CC2CNCC2C1
BDBM50397914 O=C(N1CC2CNCC2C1)c1cnco1
BDBM50398827 COc1cccc(Oc2cncc(c2)C2=CC3CNCC(C3)C2)c1 |t:15,TLB:12:14:19.18.17:21|
BDBM50398828 COc1ccccc1Oc1cncc(c1)C1=CC2CNCC(C2)C1 |t:17,TLB:13:15:20.19.18:22|
BDBM50397915 O=C(N1CC2CNCC2C1)c1ccno1
BDBM50397916 O=C(N1CC2CNCC2C1)c1ncco1
BDBM50397917 O=C(N1CC2CNCC2C1)c1ccoc1
BDBM50397918 Brc1ccc(o1)C(=O)N1C[C@@H]2CN[C@H](C2)C1 |r|
BDBM50398829 C1NCC2CC1CC(=C2)c1ccc2nccnc2c1 |c:8,TLB:9:7:0.1.2:4|
BDBM50398830 Clc1ccc(nn1)C1=CC2CNCC(C2)C1 |t:8,TLB:4:7:12.11.10:14|
BDBM50398831 C1NCC2CC1CC(=C2)c1cnccn1 |c:8,TLB:9:7:0.1.2:4|
BDBM50397919 Fc1ccc(o1)C(=O)N1C[C@@H]2CN[C@H](C2)C1 |r|
BDBM50397920 Brc1ccc(o1)C(=O)N1C[C@H]2CN[C@@H](C2)C1 |r|
BDBM50397921 Clc1ccc(o1)C(=O)N1C[C@H]2CN[C@@H](C2)C1 |r|
BDBM50398832 C1NCC2CC1CC(=C2)c1cncnc1 |c:8,TLB:9:7:0.1.2:4|
BDBM50398833 C1NCC2CC1CC(=C2)c1ccncc1 |c:8,TLB:9:7:0.1.2:4|
BDBM50398834 CN1CC2CC(C1)C=C(C2)c1cnccc1C#N |c:8,THB:10:8:2.1.6:4|
BDBM50397922 Fc1ccc(o1)C(=O)N1C[C@H]2CN[C@@H](C2)C1 |r|
BDBM50397923 Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397924 Cc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50398835 N#Cc1ccncc1C1=CC2CNCC(C2)C1 |t:9,TLB:7:8:13.12.11:15|
BDBM50398836 CN1CC2CC(C1)C=C(C2)c1cnccc1Cl |c:8,THB:10:8:2.1.6:4|
BDBM50398837 Clc1ccncc1C1=CC2CNCC(C2)C1 |t:8,TLB:6:7:12.11.10:14|
BDBM50398838 C1NCC2CC1CC(=C2)c1cncc(Oc2ccccc2)c1 |c:8,TLB:9:7:0.1.2:4|
BDBM50397925 O=C(N1CC2CNCC(C2)C1)c1occc1C#N
BDBM50397926 O=C(N1CC2CNCC(C2)C1)c1cc(co1)C#N
BDBM50397927 O=C(N1CC2CNCC(C2)C1)c1ccc(o1)C#N
BDBM50398839 CC(C)Oc1cncc(c1)C1=CC2CC(CN(C)C2)C1 |t:11,THB:8:10:15.16.18:13|
BDBM50398840 C1NCC2CC1CC(=C2)c1ccc(nc1)-c1ccccc1 |c:8,TLB:9:7:0.1.2:4|
BDBM50397928 Brc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397929 Brc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM50397930 Brc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50398841 Cc1ccc(cn1)C1=CC2CNCC(C2)C1 |t:8,TLB:4:7:12.11.10:14|
BDBM50398842 COc1ccc(cn1)C1=CC2CC(CN(C)C2)C1 |t:9,THB:5:8:13.14.16:11|
BDBM50398843 Clc1ccc(cn1)C1=CC2CNCC(C2)C1 |t:8,TLB:4:7:12.11.10:14|
BDBM50397931 Clc1ccoc1C(=O)N1CC2CNCC(C2)C1
BDBM50397932 Clc1coc(c1)C(=O)N1CC2CNCC(C2)C1
BDBM50397933 Clc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
BDBM50387567 C1CN2CC1CC21CCN(C1)c1cccnc1 |TLB:10:6:1.0:3,THB:7:6:1.0:3|
BDBM50387568 C1CC2(CN1c1cccnc1)CC1CCN2CC1
BDBM50387569 C1CN2CCC1C21CCN(C1)c1cccnc1 |TLB:10:6:0.1:3.4,THB:7:6:0.1:3.4|
BDBM50393251 CN1CC2CN(CC2C1)c1ccc(nn1)-c1ccc2[nH]ccc2c1
BDBM50393254 CC[C@@H]1CC[C@@H](CC=C)N2CCCC[C@@H]12 |r|
BDBM50393241 CN1CC2CN(CC2C1)c1ccc(nc1)-c1ccccc1
BDBM50393247 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
BDBM50393248 Brc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,TLB:18:17:13.12:15.16,THB:9:10:13.12:15.16,(-.69,-12.68,;-2.04,-13.43,;-2.06,-14.97,;-3.4,-15.72,;-4.72,-14.94,;-4.71,-13.4,;-3.37,-12.64,;-6.06,-15.69,;-6.08,-17.23,;-7.38,-14.9,;-8.73,-15.65,;-10.2,-15.01,;-11.56,-15.62,;-11.84,-17.01,;-10.46,-16.38,;-10.71,-14.48,;-10.27,-13.37,;-8.92,-17.03,;-8.16,-18.37,;-8.94,-19.7,;-10.48,-19.68,;-11.28,-21.01,;-10.51,-22.35,;-8.96,-22.36,;-8.18,-21.03,)|
BDBM50393249 Cc1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(5.74,.65,;4.2,.81,;3.44,2.15,;1.93,1.84,;1.77,.31,;3.17,-.33,;.43,-.46,;.43,-2,;-.9,.32,;-2.23,-.45,;-3.56,.33,;-4.89,-.44,;-4.89,-1.98,;-3.56,-2.75,;-4.3,-1.39,;-2.81,-1,;-2.23,-1.98,;-.9,-2.76,;-.9,-4.3,;-2.24,-5.06,;-2.24,-6.6,;-.91,-7.37,;.43,-6.6,;.43,-5.06,)|
BDBM50393242 C1NCC2CN(CC12)c1ccc(nc1)-c1ccccc1
BDBM50393243 C1c2cccnc2O[C@]11CN2CCC1CC2 |r,wU:8.8,(7.8,-.19,;8.94,.84,;10.46,.68,;11.37,1.92,;10.74,3.32,;9.22,3.48,;8.32,2.25,;6.79,2.09,;6.47,.58,;6.47,-.96,;5.13,-1.72,;3.8,-.96,;3.8,.59,;5.13,1.37,;5.89,.03,;4.39,-.37,)|
BDBM50399762 Cc1c(oc2ccc(Cl)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(19.47,-38.89,;20.72,-39.8,;20.71,-41.34,;22.17,-41.82,;23.07,-40.58,;24.59,-40.43,;25.23,-39.04,;24.33,-37.79,;24.96,-36.39,;22.81,-37.95,;22.18,-39.34,;19.56,-42.37,;19.55,-43.91,;18.22,-41.6,;16.89,-42.36,;15.56,-41.59,;14.22,-42.36,;14.22,-43.91,;15.56,-44.67,;14.77,-43.33,;16.15,-42.83,;16.89,-43.91,;18.22,-44.68,;18.22,-46.22,;16.88,-46.99,;16.88,-48.53,;18.21,-49.3,;19.55,-48.52,;19.55,-46.99,)|
BDBM50399763 Cc1c(oc2ccc(C)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(6.22,-40.18,;7.47,-41.09,;7.46,-42.62,;8.92,-43.11,;9.82,-41.87,;11.34,-41.72,;11.98,-40.32,;11.08,-39.08,;11.71,-37.67,;9.56,-39.23,;8.93,-40.62,;6.31,-43.66,;6.3,-45.2,;4.97,-42.88,;3.64,-43.65,;2.31,-42.87,;.97,-43.65,;.97,-45.19,;2.31,-45.95,;1.52,-44.61,;2.9,-44.12,;3.64,-45.19,;4.97,-45.96,;4.97,-47.5,;3.63,-48.27,;3.63,-49.81,;4.96,-50.58,;6.3,-49.81,;6.3,-48.27,)|
BDBM50399764 Cc1c(oc2c(F)cccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(34.23,-28.03,;35.47,-28.94,;35.46,-30.48,;36.92,-30.96,;37.82,-29.72,;39.35,-29.57,;40.24,-30.83,;39.98,-28.18,;39.08,-26.93,;37.56,-27.09,;36.93,-28.47,;34.31,-31.51,;34.3,-33.05,;32.98,-30.74,;31.64,-31.5,;30.31,-30.73,;28.98,-31.5,;28.98,-33.05,;30.31,-33.81,;29.52,-32.47,;30.9,-31.97,;31.64,-33.05,;32.97,-33.82,;32.97,-35.36,;31.63,-36.13,;31.63,-37.67,;32.96,-38.44,;34.3,-37.66,;34.3,-36.13,)|
BDBM50399765 Cc1c(oc2ccc(F)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(19.29,-27.28,;20.54,-28.19,;20.53,-29.72,;21.99,-30.21,;22.89,-28.97,;24.41,-28.82,;25.05,-27.42,;24.15,-26.18,;24.78,-24.77,;22.63,-26.33,;22,-27.72,;19.38,-30.76,;19.37,-32.3,;18.04,-29.98,;16.71,-30.75,;15.38,-29.97,;14.05,-30.75,;14.05,-32.29,;15.38,-33.05,;14.59,-31.72,;15.97,-31.22,;16.71,-32.29,;18.04,-33.06,;18.04,-34.61,;16.7,-35.37,;16.7,-36.91,;18.03,-37.69,;19.37,-36.91,;19.37,-35.37,)|
BDBM50399766 Fc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(11.82,-24.93,;11.19,-26.33,;12.09,-27.58,;11.45,-28.98,;9.93,-29.13,;9.02,-30.37,;7.56,-29.88,;7.57,-28.35,;9.04,-27.88,;9.67,-26.49,;6.41,-30.92,;6.41,-32.46,;5.08,-30.14,;3.74,-30.91,;2.41,-30.13,;1.08,-30.91,;1.08,-32.45,;2.41,-33.21,;1.62,-31.88,;3,-31.38,;3.74,-32.45,;5.07,-33.22,;5.07,-34.77,;3.73,-35.53,;3.73,-37.07,;5.07,-37.85,;6.41,-37.07,;6.4,-35.53,)|
BDBM50399767 Oc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(39.86,-14.21,;39.23,-15.62,;40.13,-16.87,;39.49,-18.26,;37.97,-18.41,;37.07,-19.65,;35.61,-19.17,;35.61,-17.63,;37.08,-17.16,;37.71,-15.77,;34.45,-20.2,;34.45,-21.74,;33.12,-19.43,;31.78,-20.19,;30.45,-19.41,;29.12,-20.19,;29.12,-21.74,;30.45,-22.5,;29.66,-21.16,;31.04,-20.66,;31.78,-21.74,;33.12,-22.51,;33.11,-24.05,;31.77,-24.82,;31.77,-26.36,;33.11,-27.13,;34.45,-26.36,;34.45,-24.82,)|
BDBM50399768 Cc1ccc2cc(oc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(27.77,-15.84,;26.23,-15.99,;25.33,-14.75,;23.81,-14.9,;23.19,-16.29,;21.72,-16.76,;21.71,-18.3,;23.17,-18.78,;24.08,-17.54,;25.6,-17.39,;20.56,-19.33,;20.56,-20.87,;19.23,-18.55,;17.89,-19.32,;16.56,-18.54,;15.23,-19.32,;15.23,-20.86,;16.56,-21.63,;15.77,-20.29,;17.15,-19.79,;17.89,-20.86,;19.22,-21.64,;19.22,-23.18,;17.88,-23.94,;17.88,-25.48,;19.22,-26.26,;20.56,-25.48,;20.55,-23.94,)|
BDBM50399769 Cc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(11.59,-12.88,;10.96,-14.29,;11.86,-15.54,;11.22,-16.93,;9.7,-17.08,;8.8,-18.32,;7.34,-17.84,;7.34,-16.3,;8.81,-15.83,;9.44,-14.44,;6.18,-18.87,;6.18,-20.41,;4.85,-18.09,;3.51,-18.86,;2.18,-18.08,;.85,-18.86,;.85,-20.4,;2.18,-21.17,;1.4,-19.83,;2.77,-19.33,;3.51,-20.4,;4.85,-21.18,;4.84,-22.72,;3.51,-23.48,;3.5,-25.03,;4.84,-25.8,;6.18,-25.02,;6.18,-23.48,)|
BDBM50399770 Cc1c(oc2ccccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(33.38,-1.89,;34.63,-2.8,;34.62,-4.34,;36.08,-4.82,;36.98,-3.58,;38.5,-3.43,;39.14,-2.04,;38.24,-.79,;36.72,-.94,;36.09,-2.33,;33.47,-5.37,;33.46,-6.91,;32.13,-4.6,;30.79,-5.36,;29.46,-4.59,;28.13,-5.36,;28.13,-6.91,;29.46,-7.67,;28.68,-6.33,;30.06,-5.83,;30.79,-6.91,;32.13,-7.68,;32.13,-9.22,;30.79,-9.99,;30.79,-11.53,;32.12,-12.3,;33.46,-11.53,;33.46,-9.99,)|
BDBM50399771 CCOc1cccc2cc(oc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:15.16,wD:22.26,(27.02,-8.29,;26.13,-7.03,;26.77,-5.63,;25.87,-4.37,;26.5,-2.98,;25.6,-1.73,;24.08,-1.89,;23.46,-3.27,;21.99,-3.74,;21.99,-5.28,;23.44,-5.76,;24.35,-4.52,;20.83,-6.31,;20.83,-7.85,;19.5,-5.54,;18.16,-6.3,;16.83,-5.53,;15.5,-6.3,;15.5,-7.85,;16.83,-8.61,;16.05,-7.27,;17.42,-6.77,;18.16,-7.85,;19.5,-8.62,;19.49,-10.16,;18.16,-10.93,;18.15,-12.47,;19.49,-13.24,;20.83,-12.46,;20.82,-10.93,)|
BDBM50399772 COc1cccc2cc(oc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(11.42,-6.5,;12.06,-5.09,;11.16,-3.84,;11.8,-2.44,;10.9,-1.19,;9.38,-1.35,;8.75,-2.74,;7.28,-3.21,;7.28,-4.75,;8.74,-5.23,;9.64,-3.99,;6.12,-5.78,;6.12,-7.32,;4.79,-5,;3.45,-5.77,;2.12,-4.99,;.79,-5.77,;.79,-7.31,;2.12,-8.08,;1.33,-6.74,;2.71,-6.24,;3.45,-7.31,;4.79,-8.09,;4.78,-9.63,;3.44,-10.4,;3.44,-11.94,;4.78,-12.71,;6.12,-11.93,;6.12,-10.4,)|
BDBM50399773 COc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(40.87,-44.06,;39.33,-44.22,;38.7,-45.63,;39.6,-46.88,;38.97,-48.27,;37.44,-48.42,;36.54,-49.66,;35.08,-49.18,;35.09,-47.64,;36.55,-47.17,;37.18,-45.78,;33.93,-50.21,;33.92,-51.75,;32.59,-49.44,;31.25,-50.2,;29.92,-49.42,;28.59,-50.2,;28.59,-51.75,;29.92,-52.51,;29.14,-51.17,;30.52,-50.67,;31.25,-51.75,;32.59,-52.52,;32.59,-54.06,;31.25,-54.83,;31.24,-56.37,;32.58,-57.15,;33.92,-56.37,;33.92,-54.83,)|
BDBM50399774 Brc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(24.79,-45.11,;24.16,-46.52,;25.06,-47.77,;24.43,-49.17,;22.9,-49.31,;22,-50.55,;20.54,-50.07,;20.55,-48.53,;22.01,-48.07,;22.64,-46.68,;19.39,-51.11,;19.38,-52.65,;18.05,-50.33,;16.71,-51.1,;15.38,-50.32,;14.05,-51.1,;14.05,-52.64,;15.38,-53.4,;14.6,-52.06,;15.98,-51.57,;16.71,-52.64,;18.05,-53.41,;18.05,-54.96,;16.71,-55.72,;16.7,-57.26,;18.04,-58.04,;19.38,-57.26,;19.38,-55.72,)|
BDBM50399775 Clc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(12,-44.81,;11.37,-46.21,;12.27,-47.46,;11.63,-48.86,;10.11,-49.01,;9.21,-50.25,;7.75,-49.76,;7.75,-48.23,;9.22,-47.76,;9.85,-46.37,;6.59,-50.8,;6.59,-52.34,;5.26,-50.02,;3.92,-50.79,;2.59,-50.01,;1.26,-50.79,;1.26,-52.33,;2.59,-53.1,;1.8,-51.76,;3.18,-51.26,;3.92,-52.33,;5.25,-53.11,;5.25,-54.65,;3.91,-55.42,;3.91,-56.96,;5.25,-57.73,;6.59,-56.95,;6.58,-55.42,)|
BDBM50399776 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1cccs1 |r,wU:3.2,wD:10.12,(34.31,-36.29,;34.32,-34.75,;32.99,-33.98,;31.65,-34.74,;30.32,-33.97,;28.99,-34.74,;28.99,-36.28,;30.32,-37.05,;29.54,-35.71,;30.91,-35.21,;31.65,-36.28,;32.98,-37.06,;32.98,-38.6,;31.64,-39.36,;31.64,-40.9,;32.97,-41.67,;34.31,-40.9,;34.31,-39.36,;35.47,-33.72,;35.48,-32.19,;36.94,-31.72,;37.84,-32.96,;36.93,-34.2,;39.38,-32.97,;40.29,-31.73,;41.75,-32.21,;41.74,-33.75,;40.27,-34.22,)|
BDBM50399777 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1ccccn1 |r,wU:3.2,wD:10.12,(17.82,-36.07,;17.82,-34.53,;16.49,-33.76,;15.15,-34.53,;13.82,-33.75,;12.49,-34.53,;12.49,-36.07,;13.82,-36.83,;13.04,-35.49,;14.42,-34.99,;15.15,-36.07,;16.48,-36.84,;16.48,-38.38,;15.15,-39.14,;15.14,-40.68,;16.48,-41.46,;17.82,-40.68,;17.81,-39.14,;18.97,-33.5,;18.98,-31.97,;20.44,-31.5,;21.34,-32.75,;20.43,-33.98,;22.88,-32.76,;23.65,-31.43,;25.18,-31.43,;25.95,-32.77,;25.18,-34.1,;23.64,-34.1,)|
BDBM50399778 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(cs1)-c1ccccc1 |r,wU:3.2,wD:10.12,(6.11,-37.12,;6.11,-35.58,;4.78,-34.8,;3.45,-35.57,;2.12,-34.79,;.79,-35.57,;.79,-37.11,;2.12,-37.87,;1.33,-36.53,;2.71,-36.04,;3.45,-37.11,;4.78,-37.88,;4.78,-39.42,;3.44,-40.19,;3.44,-41.72,;4.77,-42.5,;6.11,-41.72,;6.11,-40.19,;7.27,-34.55,;7.27,-33.01,;8.73,-32.54,;9.63,-33.79,;8.72,-35.03,;9.51,-31.22,;11.05,-31.24,;11.84,-29.91,;11.08,-28.57,;9.53,-28.56,;8.75,-29.89,)|
BDBM50399779 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1ccccc1 |r,wU:3.2,wD:10.12,(40.04,-22.15,;40.04,-20.61,;38.71,-19.84,;37.37,-20.6,;36.04,-19.83,;34.72,-20.6,;34.72,-22.14,;36.04,-22.91,;35.26,-21.57,;36.64,-21.07,;37.37,-22.14,;38.71,-22.92,;38.7,-24.46,;37.37,-25.22,;37.36,-26.76,;38.7,-27.53,;40.04,-26.76,;40.03,-25.22,;41.19,-19.58,;41.2,-18.04,;42.66,-17.58,;43.56,-18.82,;42.65,-20.06,;45.1,-18.83,;45.86,-20.17,;47.4,-20.18,;48.18,-18.85,;47.4,-17.51,;45.87,-17.51,)|
BDBM50399780 Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(34.89,-18.91,;33.35,-18.9,;32.45,-17.65,;30.99,-18.12,;30.98,-19.66,;32.44,-20.14,;29.83,-20.69,;29.83,-22.23,;28.5,-19.92,;27.16,-20.68,;25.83,-19.9,;24.51,-20.68,;24.51,-22.22,;25.83,-22.98,;25.05,-21.65,;26.43,-21.15,;27.16,-22.22,;28.5,-22.99,;28.49,-24.53,;27.16,-25.3,;27.15,-26.84,;28.49,-27.61,;29.83,-26.83,;29.82,-25.3,)|
BDBM50399781 Brc1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(21.88,-19.63,;20.34,-19.62,;19.44,-18.37,;17.98,-18.84,;17.97,-20.37,;19.43,-20.86,;16.82,-21.41,;16.81,-22.95,;15.48,-20.63,;14.15,-21.4,;12.82,-20.62,;11.49,-21.4,;11.49,-22.94,;12.82,-23.7,;12.03,-22.36,;13.41,-21.86,;14.15,-22.94,;15.48,-23.71,;15.48,-25.25,;14.14,-26.01,;14.14,-27.55,;15.47,-28.33,;16.81,-27.55,;16.81,-26.01,)|
BDBM50399782 Cc1ccsc1\C=C\C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(35.12,-1.47,;36.37,-2.37,;37.83,-1.89,;38.74,-3.13,;37.84,-4.38,;36.38,-3.91,;35.04,-4.67,;33.71,-3.9,;32.37,-4.67,;32.37,-6.21,;31.04,-3.89,;29.7,-4.66,;28.38,-3.88,;27.05,-4.66,;27.05,-6.2,;28.38,-6.96,;27.59,-5.62,;28.97,-5.13,;29.7,-6.2,;31.04,-6.97,;31.04,-8.51,;29.7,-9.28,;29.7,-10.81,;31.03,-11.59,;32.37,-10.81,;32.36,-9.28,)|
BDBM50399783 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)\C=C\c1ccccc1 |r,wU:3.2,wD:10.12,(18.34,-5.97,;18.35,-4.43,;17.02,-3.65,;15.68,-4.42,;14.35,-3.64,;13.02,-4.42,;13.02,-5.96,;14.35,-6.72,;13.57,-5.38,;14.94,-4.88,;15.68,-5.96,;17.01,-6.73,;17.01,-8.27,;15.67,-9.04,;15.67,-10.57,;17.01,-11.35,;18.34,-10.57,;18.34,-9.03,;19.68,-3.66,;21.02,-4.43,;22.35,-3.67,;23.68,-4.45,;25.01,-3.68,;25.02,-2.14,;23.68,-1.37,;22.35,-2.14,)|
BDBM50399784 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(on1)-c1ccccc1 |r,wU:3.2,wD:10.12,(6.26,-10.3,;6.27,-8.76,;4.94,-7.98,;3.6,-8.75,;2.27,-7.97,;.94,-8.75,;.94,-10.29,;2.27,-11.05,;1.49,-9.72,;2.86,-9.22,;3.6,-10.29,;4.93,-11.06,;4.93,-12.6,;3.6,-13.37,;3.59,-14.91,;4.93,-15.68,;6.27,-14.9,;6.26,-13.37,;7.61,-7.99,;7.61,-6.46,;9.06,-5.99,;9.96,-7.23,;9.06,-8.47,;9.85,-4.67,;11.39,-4.69,;12.17,-3.37,;11.41,-2.03,;9.87,-2.01,;9.09,-3.34,)|
BDBM50399785 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccon1 |r,wU:3.2,wD:10.12,(38.08,-56.32,;38.08,-54.78,;36.75,-54.01,;35.41,-54.77,;34.08,-54,;32.76,-54.77,;32.76,-56.31,;34.08,-57.08,;33.3,-55.74,;34.68,-55.24,;35.41,-56.31,;36.75,-57.09,;36.74,-58.63,;35.41,-59.39,;35.4,-60.93,;36.74,-61.7,;38.08,-60.93,;38.07,-59.39,;39.42,-54.01,;39.42,-52.49,;40.87,-52.01,;41.77,-53.25,;40.87,-54.49,)|
BDBM50399786 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(o1)-c1ccccc1 |r,wU:3.2,wD:10.12,(22.82,-56.93,;22.83,-55.39,;21.5,-54.61,;20.16,-55.38,;18.83,-54.6,;17.5,-55.38,;17.5,-56.92,;18.83,-57.68,;18.05,-56.34,;19.42,-55.85,;20.16,-56.92,;21.49,-57.69,;21.49,-59.23,;20.15,-60,;20.15,-61.54,;21.49,-62.31,;22.82,-61.53,;22.82,-60,;24.16,-54.62,;24.17,-53.09,;25.62,-52.62,;26.52,-53.86,;25.62,-55.1,;28.05,-53.86,;28.82,-55.2,;30.36,-55.2,;31.13,-53.86,;30.35,-52.53,;28.82,-52.53,)|
BDBM50399787 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(o1)-c1ccccn1 |r,wU:3.2,wD:10.12,(6.75,-56.61,;6.76,-55.07,;5.43,-54.29,;4.09,-55.06,;2.76,-54.28,;1.43,-55.06,;1.43,-56.6,;2.76,-57.36,;1.98,-56.03,;3.35,-55.53,;4.09,-56.6,;5.42,-57.37,;5.42,-58.91,;4.09,-59.68,;4.08,-61.22,;5.42,-61.99,;6.76,-61.21,;6.75,-59.68,;8.1,-54.3,;8.1,-52.77,;9.55,-52.3,;10.45,-53.54,;9.55,-54.78,;11.98,-53.54,;12.75,-52.21,;14.29,-52.21,;15.06,-53.55,;14.29,-54.88,;12.75,-54.88,)|
BDBM50399788 Brc1ccc(o1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(45.59,-41.07,;44.05,-41.07,;43.15,-39.83,;41.69,-40.3,;41.69,-41.83,;43.15,-42.3,;40.36,-42.6,;40.35,-44.14,;39.02,-41.82,;37.69,-42.59,;36.36,-41.81,;35.03,-42.59,;35.03,-44.13,;36.36,-44.89,;35.57,-43.55,;36.95,-43.06,;37.69,-44.13,;39.02,-44.9,;39.02,-46.44,;37.68,-47.21,;37.68,-48.75,;39.01,-49.52,;40.35,-48.74,;40.35,-47.21,)|
BDBM50399789 Brc1ccoc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(30.28,-39.8,;31.52,-40.71,;32.98,-40.24,;33.88,-41.48,;32.98,-42.71,;31.52,-42.24,;30.19,-43.01,;30.18,-44.55,;28.86,-42.23,;27.52,-43,;26.19,-42.22,;24.86,-43,;24.86,-44.54,;26.19,-45.3,;25.41,-43.96,;26.78,-43.46,;27.52,-44.54,;28.85,-45.31,;28.85,-46.85,;27.51,-47.61,;27.51,-49.15,;28.84,-49.93,;30.18,-49.15,;30.18,-47.61,)|
BDBM50399790 Clc1coc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(22.68,-39.72,;22.21,-41.18,;23.1,-42.42,;22.2,-43.65,;20.75,-43.18,;20.75,-41.65,;19.41,-43.95,;19.41,-45.49,;18.08,-43.17,;16.75,-43.94,;15.42,-43.16,;14.09,-43.94,;14.09,-45.48,;15.42,-46.24,;14.63,-44.9,;16.01,-44.41,;16.75,-45.48,;18.08,-46.25,;18.08,-47.79,;16.74,-48.56,;16.74,-50.09,;18.07,-50.87,;19.41,-50.09,;19.41,-48.55,)|
BDBM50399791 Cc1ccc(o1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(11.8,-41.67,;10.26,-41.67,;9.36,-40.43,;7.9,-40.9,;7.9,-42.43,;9.35,-42.91,;6.56,-43.2,;6.56,-44.74,;5.23,-42.43,;3.9,-43.19,;2.57,-42.41,;1.24,-43.19,;1.24,-44.73,;2.57,-45.49,;1.78,-44.16,;3.16,-43.66,;3.9,-44.73,;5.23,-45.5,;5.23,-47.04,;3.89,-47.81,;3.89,-49.35,;5.22,-50.12,;6.56,-49.34,;6.56,-47.81,)|
BDBM50399792 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1 |r,wU:3.2,wD:10.12,(41.77,-32.17,;41.78,-30.63,;40.44,-29.86,;39.11,-30.62,;37.78,-29.84,;36.45,-30.62,;36.45,-32.16,;37.78,-32.92,;36.99,-31.59,;38.37,-31.09,;39.11,-32.16,;40.44,-32.93,;40.44,-34.47,;39.1,-35.24,;39.1,-36.78,;40.43,-37.55,;41.77,-36.78,;41.77,-35.24,;43.11,-29.86,;43.11,-28.33,;44.44,-27.56,;44.44,-26.03,;45.77,-25.26,;47.11,-26.03,;47.1,-27.57,;45.77,-28.34,;45.77,-29.88,;44.44,-30.64,)|
BDBM50399793 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1nccc2ccccc12 |r,wU:3.2,wD:10.12,(29.6,-31.39,;29.6,-29.85,;28.27,-29.08,;26.94,-29.84,;25.61,-29.07,;24.28,-29.84,;24.28,-31.38,;25.61,-32.15,;24.82,-30.81,;26.2,-30.31,;26.94,-31.38,;28.27,-32.16,;28.27,-33.7,;26.93,-34.46,;26.93,-36,;28.26,-36.77,;29.6,-36,;29.6,-34.46,;30.94,-29.09,;30.93,-27.56,;32.26,-26.79,;33.61,-27.56,;33.6,-29.1,;34.92,-29.87,;34.92,-31.4,;33.58,-32.17,;32.26,-31.4,;32.26,-29.86,)|
BDBM50399794 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc2cccnc12 |r,wU:3.2,wD:10.12,(18.66,-33.72,;18.66,-32.18,;17.33,-31.41,;15.99,-32.18,;14.67,-31.4,;13.34,-32.18,;13.34,-33.72,;14.67,-34.48,;13.88,-33.14,;15.26,-32.64,;15.99,-33.72,;17.33,-34.49,;17.33,-36.03,;15.99,-36.79,;15.99,-38.33,;17.32,-39.11,;18.66,-38.33,;18.66,-36.79,;20,-31.42,;21.32,-32.2,;22.66,-31.43,;22.67,-29.89,;21.32,-29.12,;21.32,-27.59,;20,-26.82,;18.66,-27.6,;18.67,-29.13,;19.99,-29.89,)|
BDBM50399795 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2ccccc2n1 |r,wU:3.2,wD:10.12,(7.54,-32.22,;7.54,-30.68,;6.21,-29.91,;4.88,-30.68,;3.55,-29.9,;2.22,-30.68,;2.22,-32.22,;3.55,-32.98,;2.76,-31.64,;4.14,-31.14,;4.88,-32.22,;6.21,-32.99,;6.21,-34.53,;4.87,-35.29,;4.87,-36.83,;6.2,-37.61,;7.54,-36.83,;7.54,-35.29,;8.88,-29.92,;8.88,-28.39,;10.21,-27.62,;11.55,-28.39,;12.87,-27.63,;14.19,-28.39,;14.19,-29.93,;12.86,-30.7,;11.54,-29.93,;10.21,-30.7,)|
BDBM50399796 Clc1cccc(n1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(44.25,-18.33,;42.92,-17.56,;42.92,-16.02,;41.58,-15.24,;40.25,-16.01,;40.26,-17.54,;41.58,-18.32,;38.92,-18.31,;38.92,-19.85,;37.59,-17.54,;36.25,-18.3,;34.92,-17.52,;33.6,-18.3,;33.6,-19.84,;34.92,-20.6,;34.14,-19.27,;35.52,-18.77,;36.25,-19.84,;37.59,-20.61,;37.58,-22.15,;36.25,-22.92,;36.24,-24.46,;37.58,-25.23,;38.92,-24.45,;38.91,-22.92,)|
BDBM50399797 Clc1ccc(nc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(33.71,-15.48,;32.38,-16.24,;31.04,-15.47,;29.71,-16.24,;29.71,-17.77,;31.04,-18.55,;32.37,-17.79,;28.37,-18.54,;28.37,-20.08,;27.04,-17.76,;25.71,-18.53,;24.38,-17.75,;23.05,-18.53,;23.05,-20.07,;24.38,-20.83,;23.59,-19.49,;24.97,-18.99,;25.71,-20.07,;27.04,-20.84,;27.04,-22.38,;25.7,-23.14,;25.7,-24.68,;27.03,-25.46,;28.37,-24.68,;28.37,-23.14,)|
BDBM50399798 Clc1ccnc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(19.65,-12.2,;19.65,-13.74,;20.99,-14.52,;20.98,-16.06,;19.65,-16.82,;18.32,-16.04,;18.32,-14.51,;16.99,-16.81,;16.98,-18.35,;15.66,-16.03,;14.32,-16.8,;12.99,-16.02,;11.66,-16.8,;11.66,-18.34,;12.99,-19.1,;12.21,-17.77,;13.58,-17.27,;14.32,-18.34,;15.65,-19.11,;15.65,-20.65,;14.31,-21.42,;14.31,-22.96,;15.64,-23.73,;16.98,-22.95,;16.98,-21.42,)|
BDBM50399799 Clc1cccnc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(6.12,-14.18,;7.45,-14.95,;8.78,-14.18,;10.12,-14.95,;10.12,-16.49,;8.78,-17.26,;7.46,-16.48,;6.12,-17.24,;6.12,-18.78,;4.79,-16.47,;3.45,-17.24,;2.12,-16.46,;.8,-17.24,;.8,-18.78,;2.12,-19.54,;1.34,-18.2,;2.72,-17.7,;3.45,-18.78,;4.79,-19.55,;4.78,-21.09,;3.45,-21.85,;3.44,-23.39,;4.78,-24.17,;6.12,-23.39,;6.11,-21.85,)|
BDBM50399800 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccncc1 |r,wU:3.2,wD:10.12,(39.85,-7.06,;39.85,-5.52,;38.52,-4.75,;37.19,-5.51,;35.86,-4.74,;34.53,-5.51,;34.53,-7.05,;35.86,-7.82,;35.07,-6.48,;36.45,-5.98,;37.19,-7.05,;38.52,-7.83,;38.52,-9.37,;37.18,-10.13,;37.18,-11.67,;38.51,-12.44,;39.85,-11.67,;39.85,-10.13,;41.19,-4.76,;42.52,-5.54,;43.85,-4.77,;43.86,-3.23,;42.52,-2.46,;41.19,-3.23,)|
BDBM50399801 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccn1 |r,wU:3.2,wD:10.12,(30.17,-7.48,;30.18,-5.93,;28.85,-5.16,;27.51,-5.93,;26.18,-5.15,;24.85,-5.93,;24.85,-7.47,;26.18,-8.23,;25.4,-6.89,;26.77,-6.39,;27.51,-7.47,;28.84,-8.24,;28.84,-9.78,;27.5,-10.54,;27.5,-12.08,;28.84,-12.86,;30.18,-12.08,;30.17,-10.54,;31.51,-5.17,;31.51,-3.64,;32.84,-2.87,;34.18,-3.64,;34.18,-5.18,;32.84,-5.95,)|
BDBM50399802 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccnc1 |r,wU:3.2,wD:10.12,(18.75,-6.94,;18.75,-5.4,;17.42,-4.62,;16.09,-5.39,;14.76,-4.61,;13.43,-5.39,;13.43,-6.93,;14.76,-7.69,;13.97,-6.35,;15.35,-5.86,;16.09,-6.93,;17.42,-7.7,;17.42,-9.24,;16.08,-10.01,;16.08,-11.55,;17.41,-12.32,;18.75,-11.54,;18.75,-10.01,;20.09,-4.63,;20.08,-3.1,;21.41,-2.33,;22.76,-3.11,;22.75,-4.65,;21.41,-5.41,)|
BDBM50399803 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2OCCOc2c1 |r,wU:3.2,wD:10.12,(6.11,-6.8,;6.11,-5.26,;4.78,-4.48,;3.45,-5.25,;2.12,-4.47,;.79,-5.25,;.79,-6.79,;2.12,-7.55,;1.33,-6.21,;2.71,-5.72,;3.45,-6.79,;4.78,-7.56,;4.78,-9.1,;3.44,-9.87,;3.44,-11.41,;4.77,-12.18,;6.11,-11.4,;6.11,-9.87,;7.45,-4.49,;7.45,-2.96,;8.77,-2.19,;10.12,-2.97,;11.45,-2.19,;12.79,-2.97,;12.78,-4.51,;11.44,-5.28,;10.11,-4.51,;8.78,-5.27,)|
BDBM50399804 COc1cc(F)c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(F)c1 |r,wU:10.9,wD:17.19,(46.25,-53.28,;44.92,-52.51,;43.58,-53.28,;43.58,-54.82,;42.24,-55.58,;42.23,-57.12,;40.92,-54.8,;39.58,-55.57,;39.58,-57.11,;38.25,-54.8,;36.91,-55.56,;35.58,-54.78,;34.26,-55.56,;34.26,-57.1,;35.58,-57.86,;34.8,-56.53,;36.18,-56.03,;36.91,-57.1,;38.25,-57.87,;38.24,-59.41,;36.91,-60.18,;36.9,-61.72,;38.24,-62.49,;39.58,-61.71,;39.57,-60.18,;40.91,-53.27,;39.58,-52.51,;42.24,-52.5,)|
BDBM50399805 Clc1ccc(cc1Cl)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(33.59,-52.81,;32.26,-53.57,;30.92,-52.8,;29.59,-53.57,;29.59,-55.1,;30.92,-55.88,;32.25,-55.12,;33.58,-55.89,;28.26,-55.87,;28.25,-57.41,;26.93,-55.09,;25.59,-55.86,;24.26,-55.08,;22.93,-55.86,;22.93,-57.4,;24.26,-58.16,;23.48,-56.82,;24.85,-56.32,;25.59,-57.4,;26.92,-58.17,;26.92,-59.71,;25.58,-60.47,;25.58,-62.01,;26.91,-62.79,;28.25,-62.01,;28.25,-60.47,)|
BDBM50399806 Clc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(Cl)c1 |r,wU:8.7,wD:15.17,(22.87,-52.69,;21.53,-53.46,;20.19,-52.69,;18.86,-53.46,;18.87,-54.99,;17.53,-55.75,;17.53,-57.29,;16.2,-54.98,;14.87,-55.75,;13.54,-54.97,;12.21,-55.75,;12.21,-57.29,;13.54,-58.05,;12.75,-56.71,;14.13,-56.21,;14.87,-57.29,;16.2,-58.06,;16.2,-59.6,;14.86,-60.36,;14.86,-61.9,;16.19,-62.68,;17.53,-61.9,;17.53,-60.36,;20.19,-55.77,;20.18,-57.31,;21.53,-55,)|
BDBM50399807 Oc1ccc(cc1F)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(12.1,-51.99,;10.76,-52.76,;9.42,-51.99,;8.09,-52.76,;8.1,-54.29,;9.42,-55.07,;10.76,-54.3,;12.09,-55.08,;6.76,-55.05,;6.76,-56.59,;5.43,-54.28,;4.09,-55.05,;2.76,-54.27,;1.43,-55.05,;1.43,-56.59,;2.76,-57.35,;1.98,-56.01,;3.35,-55.51,;4.09,-56.59,;5.42,-57.36,;5.42,-58.9,;4.09,-59.66,;4.08,-61.2,;5.42,-61.98,;6.76,-61.2,;6.75,-59.66,)|
BDBM50399808 OCc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(45.96,-39.75,;44.63,-38.98,;43.3,-39.74,;43.29,-41.29,;41.95,-42.05,;40.63,-41.27,;40.62,-39.74,;41.95,-38.97,;39.29,-42.04,;39.29,-43.58,;37.96,-41.26,;36.63,-42.03,;35.3,-41.25,;33.97,-42.03,;33.97,-43.57,;35.3,-44.33,;34.51,-42.99,;35.89,-42.5,;36.63,-43.57,;37.96,-44.34,;37.96,-45.88,;36.62,-46.65,;36.62,-48.18,;37.95,-48.96,;39.29,-48.18,;39.29,-46.65,)|
BDBM50399809 Oc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(34.6,-38.29,;33.26,-39.06,;33.26,-40.6,;31.92,-41.37,;30.6,-40.59,;30.59,-39.06,;31.92,-38.29,;29.26,-41.35,;29.26,-42.89,;27.93,-40.58,;26.59,-41.34,;25.26,-40.57,;23.93,-41.34,;23.93,-42.88,;25.26,-43.65,;24.48,-42.31,;25.86,-41.81,;26.59,-42.88,;27.93,-43.66,;27.92,-45.2,;26.59,-45.96,;26.58,-47.5,;27.92,-48.27,;29.26,-47.5,;29.25,-45.96,)|
BDBM50399810 COc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:11.11,wD:18.21,(23.91,-38.77,;22.58,-38,;21.25,-38.76,;21.24,-40.31,;19.9,-41.07,;18.58,-40.29,;18.57,-38.76,;19.9,-37.99,;17.24,-41.06,;17.24,-42.6,;15.91,-40.28,;14.58,-41.05,;13.25,-40.27,;11.92,-41.05,;11.92,-42.59,;13.25,-43.35,;12.46,-42.01,;13.84,-41.52,;14.58,-42.59,;15.91,-43.36,;15.91,-44.9,;14.57,-45.67,;14.57,-47.2,;15.9,-47.98,;17.24,-47.2,;17.24,-45.67,)|
BDBM50399811 CN(C)c1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:12.12,wD:19.22,(13.07,-39.29,;11.74,-38.52,;11.74,-36.98,;10.4,-39.29,;10.4,-40.83,;9.06,-41.59,;7.74,-40.81,;7.73,-39.28,;9.06,-38.51,;6.4,-41.58,;6.4,-43.12,;5.07,-40.8,;3.73,-41.57,;2.4,-40.79,;1.08,-41.57,;1.08,-43.11,;2.4,-43.87,;1.62,-42.53,;3,-42.04,;3.73,-43.11,;5.07,-43.88,;5.06,-45.42,;3.73,-46.19,;3.72,-47.73,;5.06,-48.5,;6.4,-47.72,;6.39,-46.19,)|
BDBM50399812 Clc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(34.48,-26.27,;33.14,-27.04,;33.14,-28.58,;31.8,-29.34,;30.47,-28.56,;30.47,-27.03,;31.8,-26.26,;29.14,-29.33,;29.13,-30.87,;27.81,-28.56,;26.47,-29.32,;25.14,-28.54,;23.81,-29.32,;23.81,-30.86,;25.14,-31.62,;24.36,-30.29,;25.73,-29.79,;26.47,-30.86,;27.8,-31.63,;27.8,-33.17,;26.46,-33.94,;26.46,-35.48,;27.8,-36.25,;29.13,-35.48,;29.13,-33.94,)|
BDBM50399813 Clc1cccc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(22.35,-28.33,;21.02,-27.56,;21.03,-26.02,;19.69,-25.24,;18.36,-26.01,;18.36,-27.54,;19.69,-28.32,;17.03,-28.31,;17.02,-29.85,;15.69,-27.53,;14.36,-28.3,;13.03,-27.52,;11.7,-28.3,;11.7,-29.84,;13.03,-30.6,;12.24,-29.27,;13.62,-28.77,;14.36,-29.84,;15.69,-30.61,;15.69,-32.15,;14.35,-32.92,;14.35,-34.46,;15.68,-35.23,;17.02,-34.45,;17.02,-32.92,)|
BDBM50399814 Clc1ccccc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(9.12,-29.19,;9.13,-27.65,;10.47,-26.88,;10.47,-25.34,;9.13,-24.57,;7.8,-25.34,;7.81,-26.87,;6.47,-27.63,;6.47,-29.17,;5.14,-26.86,;3.8,-27.62,;2.47,-26.85,;1.15,-27.62,;1.15,-29.16,;2.47,-29.93,;1.69,-28.59,;3.07,-28.09,;3.8,-29.16,;5.14,-29.94,;5.13,-31.48,;3.8,-32.24,;3.79,-33.78,;5.13,-34.55,;6.47,-33.78,;6.46,-32.24,)|
BDBM50399815 Fc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(44.26,-11.46,;42.92,-12.23,;42.92,-13.77,;41.58,-14.53,;40.26,-13.75,;40.25,-12.22,;41.58,-11.45,;38.92,-14.52,;38.92,-16.06,;37.59,-13.74,;36.25,-14.51,;34.92,-13.73,;33.59,-14.51,;33.59,-16.05,;34.92,-16.81,;34.14,-15.48,;35.52,-14.98,;36.25,-16.05,;37.59,-16.82,;37.58,-18.36,;36.25,-19.13,;36.24,-20.67,;37.58,-21.44,;38.92,-20.66,;38.91,-19.13,)|
BDBM50399816 Fc1cccc(c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(32.46,-14.2,;31.13,-13.43,;31.14,-11.88,;29.8,-11.11,;28.47,-11.88,;28.47,-13.41,;29.8,-14.19,;27.14,-14.18,;27.13,-15.72,;25.81,-13.4,;24.47,-14.17,;23.14,-13.39,;21.81,-14.17,;21.81,-15.71,;23.14,-16.47,;22.36,-15.13,;23.73,-14.64,;24.47,-15.71,;25.8,-16.48,;25.8,-18.02,;24.46,-18.79,;24.46,-20.32,;25.79,-21.1,;27.13,-20.32,;27.13,-18.79,)|
BDBM50399817 Fc1ccccc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,(19.05,-15.15,;19.06,-13.61,;20.39,-12.84,;20.4,-11.3,;19.06,-10.53,;17.73,-11.3,;17.73,-12.83,;16.4,-13.59,;16.39,-15.13,;15.06,-12.82,;13.73,-13.59,;12.4,-12.81,;11.07,-13.59,;11.07,-15.13,;12.4,-15.89,;11.61,-14.55,;12.99,-14.05,;13.73,-15.13,;15.06,-15.9,;15.06,-17.44,;13.72,-18.2,;13.72,-19.74,;15.05,-20.51,;16.39,-19.74,;16.39,-18.2,)|
BDBM50399818 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(23.13,-6.85,;23.15,-5.31,;21.83,-4.52,;20.48,-5.27,;19.01,-4.63,;17.66,-5.24,;17.38,-6.63,;18.75,-6,;18.5,-4.09,;18.94,-2.99,;20.29,-6.65,;21.05,-7.99,;20.26,-9.32,;18.72,-9.3,;17.94,-10.63,;18.7,-11.97,;20.25,-11.98,;21.03,-10.65,;24.49,-4.55,;25.81,-5.34,;27.16,-4.59,;27.18,-3.05,;25.84,-2.26,;24.51,-3.02,)|
BDBM50399819 O=C(N[C@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:10.12,wD:3.2,(6.45,-21.04,;6.45,-19.5,;5.12,-18.72,;3.78,-19.49,;2.44,-18.71,;1.11,-19.49,;1.11,-21.04,;2.44,-21.8,;1.65,-20.45,;3.03,-19.96,;3.78,-21.04,;5.11,-21.81,;5.11,-23.35,;3.77,-24.12,;3.77,-25.66,;5.1,-26.43,;6.44,-25.65,;6.44,-24.12,;7.61,-18.46,;7.61,-16.92,;9.08,-16.46,;9.71,-15.06,;11.23,-14.91,;12.13,-16.16,;11.5,-17.56,;9.97,-17.7,;9.06,-18.94,)|
BDBM50399820 O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1 |r,wU:3.2,wD:10.12,(6.12,-6.92,;6.12,-5.37,;4.79,-4.6,;3.45,-5.37,;2.12,-4.59,;.79,-5.37,;.79,-6.91,;2.12,-7.67,;1.33,-6.34,;2.71,-5.84,;3.45,-6.91,;4.78,-7.68,;4.78,-9.23,;3.45,-10,;3.44,-11.54,;4.77,-12.31,;6.12,-11.54,;6.11,-10,;7.28,-4.34,;7.29,-2.8,;8.75,-2.33,;9.38,-.95,;10.9,-.79,;11.8,-2.04,;11.17,-3.44,;11.88,-4.81,;13.42,-4.87,;14.13,-6.23,;13.31,-7.54,;11.76,-7.47,;11.05,-6.1,;9.64,-3.58,;8.74,-4.83,)|
BDBM50399821 COc1ccccc1-c1cccc2cc(oc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:20.22,wD:27.32,(44.13,-52.77,;42.59,-52.71,;41.77,-54.02,;42.49,-55.38,;41.66,-56.69,;40.12,-56.62,;39.41,-55.25,;40.24,-53.95,;39.52,-52.59,;40.16,-51.19,;39.26,-49.94,;37.74,-50.1,;37.11,-51.49,;35.65,-51.96,;35.64,-53.49,;37.1,-53.97,;38,-52.74,;34.49,-54.53,;34.48,-56.07,;33.15,-53.75,;31.82,-54.52,;30.49,-53.74,;29.16,-54.52,;29.16,-56.06,;30.49,-56.82,;29.7,-55.48,;31.08,-54.98,;31.82,-56.06,;33.15,-56.83,;33.15,-58.37,;31.81,-59.14,;31.81,-60.68,;33.14,-61.45,;34.48,-60.68,;34.48,-59.14,)|
BDBM50399822 Clc1cc(Br)c2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(25.84,-48.8,;25.2,-50.21,;26.1,-51.46,;25.47,-52.86,;26.37,-54.11,;23.95,-53,;23.04,-54.24,;21.58,-53.76,;21.59,-52.22,;23.06,-51.76,;23.68,-50.36,;20.43,-54.8,;20.42,-56.34,;19.09,-54.02,;17.76,-54.79,;16.42,-54.01,;15.09,-54.79,;15.09,-56.33,;16.42,-57.09,;15.64,-55.75,;17.02,-55.26,;17.76,-56.33,;19.09,-57.1,;19.09,-58.65,;17.75,-59.41,;17.75,-60.95,;19.08,-61.73,;20.42,-60.95,;20.42,-59.41,)|
BDBM50399823 COc1c(oc2ccc(Cl)cc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:15.16,wD:22.26,(8.1,-50.6,;7.93,-52.13,;9.17,-53.04,;9.16,-54.58,;10.62,-55.06,;11.53,-53.82,;13.05,-53.68,;13.69,-52.28,;12.78,-51.03,;13.42,-49.62,;11.26,-51.19,;10.64,-52.58,;8.01,-55.62,;8,-57.16,;6.68,-54.84,;5.34,-55.61,;4.01,-54.83,;2.67,-55.61,;2.67,-57.15,;4.01,-57.91,;3.22,-56.57,;4.6,-56.08,;5.34,-57.15,;6.67,-57.92,;6.67,-59.47,;5.33,-60.23,;5.33,-61.77,;6.66,-62.55,;8.01,-61.77,;8,-60.23,)|
BDBM50399824 Cc1c(oc2c(Cl)cccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(34.4,-38.71,;35.64,-39.62,;35.63,-41.16,;37.09,-41.64,;37.99,-40.4,;39.52,-40.26,;40.41,-41.51,;40.15,-38.86,;39.25,-37.61,;37.73,-37.77,;37.1,-39.16,;34.48,-42.19,;34.47,-43.74,;33.15,-41.42,;31.81,-42.19,;30.48,-41.41,;29.15,-42.19,;29.15,-43.73,;30.48,-44.49,;29.69,-43.15,;31.07,-42.65,;31.81,-43.73,;33.14,-44.5,;33.14,-46.04,;31.8,-46.81,;31.8,-48.35,;33.14,-49.12,;34.48,-48.34,;34.47,-46.81,)|
BDBM50399826 O=C(N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wD:10.12,3.2,(32.14,-19.73,;32.15,-18.19,;30.82,-17.42,;29.48,-18.19,;28.15,-17.4,;26.82,-18.19,;26.82,-19.73,;28.15,-20.49,;27.36,-19.15,;28.74,-18.65,;29.48,-19.73,;30.82,-20.5,;30.81,-22.04,;29.47,-22.81,;29.47,-24.35,;30.81,-25.13,;32.15,-24.34,;32.15,-22.81,;33.31,-17.16,;33.31,-15.62,;34.78,-15.15,;35.41,-13.75,;36.93,-13.61,;37.83,-14.85,;37.2,-16.25,;35.67,-16.4,;34.77,-17.64,)|
BDBM50400739 Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1 |r|
BDBM50411212 COc1cc(cnc1Br)N1C[C@H]2CCNC[C@@H]12 |r|
BDBM50411213 Cc1cc(cnc1Cl)N1C[C@H]2CCNC[C@@H]12 |r|
BDBM50411214 N#Cc1cncc(c1)N1CC[C@H]2CN[C@H]2C1 |r|
BDBM50411215 COc1cncc(c1)N1C[C@H]2CCNC[C@@H]12 |r|
BDBM50411216 Brc1cncc(c1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411217 COc1ccc(cn1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411218 C1N[C@@H]2CN(CC[C@H]12)c1cccnc1 |r|
BDBM50411219 Clc1ccc(cn1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411220 [O-][N+](=O)c1ccc(cn1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411221 CCOc1cncc(c1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411222 C1[C@H]2CCNC[C@H]2N1c1cccnc1 |r|
BDBM50411223 NC(=O)c1cc(cnc1Br)N1C[C@H]2CCNC[C@@H]12 |r|
BDBM50411224 C1N[C@@H]2CN(CC[C@H]12)c1cncnc1 |r|
BDBM50411225 COc1cc(cnc1Br)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411226 Clc1cc(cnc1Cl)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411227 COc1cncc(c1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411228 Brc1cc(cnc1Br)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411229 Clc1cc(cnc1Cl)N1C[C@H]2CCNC[C@@H]12 |r|
BDBM50411230 Clc1ccc(cn1)N1C[C@H]2CCNC[C@@H]12 |r|
BDBM50411231 Clc1ccc(nn1)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411209 Brc1ncc(cc1C#N)N1C[C@H]2CCNC[C@@H]12 |r|
BDBM50411210 Cc1cc(cnc1Cl)N1CC[C@@H]2CN[C@@H]2C1 |r|
BDBM50411211 N#Cc1cncc(c1)N1C[C@@H]2CCNC[C@H]12 |r|
BDBM50419179 C1NC2c3ccccc3CC1c1ccccc21 |TLB:15:16:9.8.3:1.0,4:3:16.11:1.0,THB:12:11:9.8.3:1.0|
BDBM50419184 NCC(c1ccccc1)c1ccc(cc1)-c1ccccc1
BDBM50419599 OC(=O)c1ccc(NC(=O)CN2CCN(CC2)S(=O)(=O)c2ccccc2F)cc1
BDBM50419600 Fc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccn[nH]2)CC1
BDBM50419601 Fc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Nc2ccc3[nH]ncc3c2)CC1
BDBM50419602 COc1ccc(NC(=O)CN2CCN(CC2)S(=O)(=O)c2ccc(F)cc2)cc1
BDBM50419603 Fc1ccc(NC(=O)CN2CCN(CC2)S(=O)(=O)c2ccc(F)cc2)cc1
BDBM50419604 Fc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2)CC1
BDBM50419605 Fc1ccccc1NC(=O)CN1CCN(CC1)S(=O)(=O)c1ccccc1F
BDBM50419606 Fc1ccccc1NC(=O)CN1CCN(CC1)S(=O)(=O)c1cccnc1
BDBM50419607 Fc1ccccc1NC(=O)CN1CCN(CC1)S(=O)(=O)c1ccccc1
BDBM50419608 COc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2F)CC1
BDBM50419609 Fc1ccc(NC(=O)CN2CCN(CC2)S(=O)(=O)c2ccccc2F)cc1
BDBM50419610 COc1ccc(NC(=O)CN2CCN(CC2)S(=O)(=O)c2ccccc2F)cc1
BDBM50419611 COC(=O)c1ccc(NC(=O)CN2CCN(CC2)S(=O)(=O)c2ccccc2F)cc1
BDBM50419612 O=C(CN1CCN(CC1)S(=O)(=O)c1cccnc1)Nc1ccn[nH]1
BDBM50419613 O=C(CN1CCN(CC1)S(=O)(=O)c1ccccc1)Nc1ccccc1
BDBM50419614 Fc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Oc2ccccc2-c2ccccc2)CC1
BDBM50419615 Fc1ccccc1S(=O)(=O)N1CCN(CC(=O)Oc2ccccc2-c2ccccc2)CC1
BDBM50419616 COc1ccc(NC(=O)CN2CCN(CC2)S(=O)(=O)c2cccnc2)cc1
BDBM50419617 Fc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Nc2ccn[nH]2)CC1
BDBM50419618 COc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
BDBM50419730 O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2)c1ccccc1 |r|
BDBM50419731 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1 |r,THB:0:1:8.7.6:4.3|
BDBM50425040 C[C@H](CCOc1nc(C)cn1C)N(C)C |r|
BDBM50425041 C[C@H](CCOc1nccn1C)N(C)C |r|
BDBM50425042 C[C@H](CCOC(=O)N(C)C)N(C)C |r|
BDBM50419276 CCC(C)c1[nH]c2ccccc2c1CCNC
BDBM50419277 CCCc1[nH]c2ccccc2c1CCNC
BDBM50419278 CNCCc1c(CC=C)[nH]c2cc(Br)ccc12
BDBM50419732 O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)c1ccccc1 |r,THB:11:10:4.3.9:7.6|
BDBM50419733 O=C(O[C@H]1C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)c1ccccc1 |r,THB:11:10:4.3.9:7.6|
BDBM50419734 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1)c1ccccc1 |r,THB:2:3:10.9.8:6.5|
BDBM50419735 C[N+]1(CC(O)c2ccccc2)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1 |r|
BDBM50419736 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1)c1cccc(O)c1 |r,THB:2:3:10.9.8:6.5|
BDBM50419737 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1)c1cc(O)cc(O)c1 |r,THB:2:3:10.9.8:6.5|
BDBM50419738 Oc1cccc(CCN2[C@H]3CC[C@@H]2C[C@@H](C3)OC(=O)c2ccccc2)c1 |r,THB:7:8:15.14.13:11.10|
BDBM50419739 C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12 |r|
BDBM50419740 C[N+]1(CCc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12 |r|
BDBM50419741 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12)c1cccc(O)c1 |r,THB:2:3:10.9.8:6.5|
BDBM50419742 C[N+]1(CCc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1 |r|
BDBM50419743 OC(CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)c1ccccc1)c1cc(O)cc(O)c1 |r,THB:2:3:10.9.8:6.5|
BDBM50419746 C(Cc1ccccc1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12 |r,THB:0:8:15.14.13:11.10|
BDBM50419789 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCOc2cccc3ccccc23)C1 |(4.98,7.55,;4.08,6.31,;2.54,6.31,;2.07,4.85,;.53,4.85,;3.32,3.94,;4.55,4.85,;6.02,4.38,;3.31,2.42,;4.64,1.65,;4.65,.1,;3.31,-.67,;1.98,.11,;1.98,1.65,;.65,2.43,;.65,3.97,;-.69,1.66,;-2.02,2.43,;-3.36,1.67,;-4.69,2.45,;-6.02,1.67,;-6.02,.13,;-4.69,-.64,;-4.69,-2.18,;-3.35,-2.95,;-2.02,-2.18,;-.68,-2.95,;.64,-2.18,;1.97,-2.94,;1.98,-4.49,;.64,-5.26,;.64,-6.79,;-.68,-7.55,;-2.02,-6.78,;-2.01,-5.25,;-.68,-4.49,;-3.36,.13,)|
BDBM50419790 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCOc2ccc3ccccc3c2)C1 |(4.98,6.4,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.53,3.71,;3.31,2.8,;4.55,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.04,;3.3,-1.81,;1.97,-1.04,;1.98,.51,;.65,1.28,;.65,2.82,;-.69,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.02,-3.32,;-.68,-4.09,;-.69,-5.63,;.64,-6.4,;1.97,-5.63,;3.3,-6.4,;4.64,-5.63,;4.64,-4.08,;3.3,-3.32,;1.97,-4.09,;.64,-3.32,;-3.35,-1.02,)|
BDBM50419791 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCOc2cccc(c2)-c2ccccc2)C1 |(4.97,8.71,;4.07,7.46,;2.54,7.46,;2.07,6.01,;.53,6.01,;3.31,5.1,;4.55,6.01,;6.01,5.53,;3.31,3.58,;4.64,2.81,;4.64,1.26,;3.3,.5,;1.97,1.27,;1.98,2.81,;.65,3.59,;.65,5.13,;-.69,2.82,;-2.02,3.59,;-3.35,2.83,;-4.68,3.61,;-6.01,2.83,;-6.01,1.29,;-4.68,.53,;-4.68,-1.01,;-3.35,-1.78,;-2.02,-1.01,;-.68,-1.78,;.64,-1.02,;1.97,-1.78,;1.98,-3.33,;.64,-4.1,;-.69,-3.33,;.64,-5.63,;-.7,-6.4,;-.7,-7.94,;.64,-8.71,;1.97,-7.93,;1.97,-6.4,;-3.35,1.29,)|
BDBM50419792 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCCCOc2ccccc2)C1 |(4.97,6.4,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.53,3.71,;3.31,2.8,;4.55,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.04,;3.3,-1.81,;1.97,-1.04,;1.98,.51,;.65,1.28,;.65,2.82,;-.69,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.02,-3.32,;-.68,-4.09,;.65,-3.32,;1.99,-4.09,;1.98,-5.63,;3.31,-6.4,;4.65,-5.63,;4.64,-4.08,;3.31,-3.32,;-3.35,-1.02,)|
BDBM50419793 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCCCCOc2ccccc2)C1 |(4.98,7.55,;4.07,6.31,;2.54,6.31,;2.07,4.85,;.53,4.86,;3.31,3.95,;4.55,4.85,;6.01,4.38,;3.31,2.42,;4.64,1.66,;4.64,.11,;3.3,-.66,;1.97,.11,;1.98,1.66,;.65,2.43,;.65,3.97,;-.69,1.66,;-2.02,2.44,;-3.35,1.67,;-4.68,2.45,;-6.01,1.67,;-6.01,.13,;-4.68,-.63,;-4.68,-2.17,;-3.35,-2.94,;-2.02,-2.17,;-.68,-2.94,;.65,-2.17,;1.99,-2.94,;1.99,-4.47,;.66,-5.24,;.66,-6.78,;1.99,-7.55,;3.32,-6.78,;3.32,-5.24,;-3.35,.13,)|
BDBM50419794 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCCCOc2ccc(Cl)c(Cl)c2)C1 |(4.97,6.4,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.53,3.71,;3.31,2.8,;4.55,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.04,;3.3,-1.81,;1.97,-1.04,;1.98,.51,;.65,1.28,;.65,2.82,;-.69,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.02,-3.32,;-.68,-4.09,;.65,-3.32,;1.99,-4.09,;1.98,-5.63,;3.31,-6.4,;4.65,-5.63,;5.98,-6.4,;4.64,-4.08,;5.97,-3.31,;3.31,-3.32,;-3.35,-1.02,)|
BDBM50419795 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCCCCOc2ccc(Cl)c(Cl)c2)C1 |(4.98,8.32,;4.07,7.08,;2.54,7.08,;2.07,5.62,;.53,5.63,;3.31,4.72,;4.55,5.62,;6.01,5.15,;3.31,3.19,;4.64,2.43,;4.64,.88,;3.3,.11,;1.97,.88,;1.98,2.43,;.65,3.2,;.65,4.74,;-.69,2.43,;-2.02,3.21,;-3.35,2.44,;-4.68,3.22,;-6.01,2.44,;-6.01,.9,;-4.68,.14,;-4.68,-1.4,;-3.35,-2.17,;-2.02,-1.4,;-.68,-2.17,;.65,-1.4,;1.99,-2.17,;1.99,-3.7,;.66,-4.47,;.66,-6.01,;1.99,-6.78,;1.99,-8.32,;3.32,-6.01,;4.66,-6.78,;3.32,-4.47,;-3.35,.9,)|
BDBM50419796 C(OCc1ccccc1-c1ccccc1)C1CCCNC1
BDBM50419797 Oc1cc(Cc2ccc(Cl)cc2)c(O)n1-c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1 |(-1.98,3.01,;-.43,3.01,;.04,4.47,;1.57,4.47,;2.36,5.79,;3.9,5.77,;4.65,4.43,;6.19,4.41,;6.97,5.73,;8.51,5.72,;6.21,7.08,;4.68,7.09,;2.04,3.01,;3.51,2.54,;.81,2.11,;.81,.58,;2.14,-.19,;2.14,-1.73,;.8,-2.5,;-.53,-1.73,;-.52,-.19,;-1.85,.59,;-1.85,2.13,;-3.19,-.18,;-4.52,.6,;-5.85,-.17,;-7.18,.61,;-8.51,-.17,;-8.51,-1.71,;-7.18,-2.47,;-7.18,-4.01,;-5.85,-4.78,;-4.52,-4.01,;-3.18,-4.78,;-3.19,-6.32,;-1.86,-7.09,;-.52,-6.32,;-.53,-4.78,;-1.86,-4.01,;-5.85,-1.71,)|
BDBM50419798 Oc1cc(CCc2ccccc2)c(O)n1-c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1 |(-1.22,1.68,;.32,1.68,;.79,3.13,;2.33,3.14,;3.11,4.46,;4.65,4.44,;5.44,5.76,;6.97,5.74,;7.76,7.06,;7.01,8.41,;5.46,8.42,;4.68,7.1,;2.8,1.68,;4.26,1.21,;1.57,.78,;1.56,-.75,;2.89,-1.52,;2.89,-3.07,;1.56,-3.83,;.23,-3.06,;.23,-1.52,;-1.1,-.74,;-1.09,.8,;-2.43,-1.51,;-3.76,-.73,;-5.1,-1.5,;-6.43,-.72,;-7.76,-1.5,;-7.76,-3.04,;-6.43,-3.8,;-6.43,-5.34,;-5.1,-6.11,;-3.76,-5.34,;-2.43,-6.11,;-2.44,-7.65,;-1.1,-8.42,;.23,-7.65,;.23,-6.11,;-1.11,-5.34,;-5.1,-3.04,)|
BDBM50419799 COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)C2)cc1OC |(.65,-8.75,;1.98,-7.98,;1.98,-6.44,;.65,-5.67,;.65,-4.13,;1.99,-3.36,;1.99,-1.82,;.65,-1.05,;-.68,-1.82,;-2.02,-1.05,;-3.35,-1.82,;-4.68,-1.05,;-4.68,.49,;-6.01,1.25,;-6.01,2.79,;-4.68,3.57,;-3.35,2.79,;-2.02,3.56,;-.69,2.78,;.65,3.55,;.65,5.09,;1.98,2.77,;1.97,1.23,;3.3,.46,;4.64,1.22,;4.64,2.77,;3.31,3.54,;3.31,5.07,;2.07,5.97,;.53,5.97,;2.54,7.42,;4.07,7.43,;4.86,8.75,;4.55,5.97,;6.01,5.5,;-3.35,1.25,;3.31,-4.12,;3.32,-5.66,;4.66,-6.42,;4.66,-7.96,)|
BDBM50419800 COc1cccc(OCCCCCN2CCCC(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)C2)c1OC |(4.66,-8.36,;4.66,-6.82,;3.32,-6.05,;1.98,-6.83,;.65,-6.06,;.65,-4.52,;1.99,-3.75,;1.99,-2.21,;.65,-1.44,;-.68,-2.21,;-2.02,-1.44,;-3.35,-2.21,;-4.68,-1.44,;-4.68,.1,;-6.01,.86,;-6.01,2.4,;-4.68,3.18,;-3.35,2.4,;-2.02,3.16,;-.69,2.39,;.65,3.16,;.65,4.7,;1.98,2.38,;1.97,.84,;3.3,.07,;4.64,.83,;4.64,2.38,;3.31,3.15,;3.31,4.67,;2.07,5.58,;.53,5.58,;2.54,7.03,;4.07,7.03,;4.86,8.36,;4.55,5.58,;6.01,5.1,;-3.35,.86,;3.31,-4.52,;4.64,-3.74,;5.98,-4.51,)|
BDBM50419801 CO[C@H]1C[C@H](C[C@@H](C1)OCCN1CCCC(COC(=O)c2ccccc2-n2c(O)cc(C)c2O)C1)OC |r,wU:2.1,4.38,wD:6.8,(12.86,-14.08,;11.53,-13.32,;10.2,-14.09,;10.2,-15.64,;8.86,-16.41,;7.53,-15.64,;7.54,-14.1,;8.86,-13.33,;6.21,-13.33,;4.87,-14.1,;3.54,-13.33,;3.54,-11.79,;2.21,-11.03,;2.21,-9.49,;3.54,-8.71,;4.87,-9.49,;6.2,-8.72,;7.54,-9.49,;8.87,-8.73,;8.88,-7.19,;10.2,-9.5,;10.2,-11.04,;11.53,-11.82,;12.86,-11.05,;12.86,-9.5,;11.53,-8.74,;11.54,-7.21,;10.29,-6.31,;8.75,-6.3,;10.76,-4.85,;12.29,-4.85,;13.19,-3.61,;12.77,-6.31,;14.23,-6.78,;4.87,-11.03,;8.86,-17.95,;7.53,-18.72,)|
BDBM50419802 CCN1CCCC(COC(=O)c2ccccc2-n2c(O)cc(Cc3ccccc3)c2O)C1 |(-5.06,-6,;-6.39,-5.23,;-6.39,-3.69,;-7.72,-2.93,;-7.72,-1.39,;-6.39,-.61,;-5.06,-1.39,;-3.73,-.62,;-2.39,-1.39,;-1.06,-.63,;-1.05,.91,;.27,-1.4,;.27,-2.94,;1.6,-3.72,;2.93,-2.95,;2.93,-1.4,;1.6,-.64,;1.61,.89,;.36,1.79,;-1.18,1.8,;.83,3.25,;2.36,3.25,;3.11,4.6,;4.65,4.62,;5.43,3.3,;6.97,3.33,;7.72,4.67,;6.92,6,;5.38,5.97,;2.84,1.79,;4.3,1.32,;-5.06,-2.93,)|
BDBM50419803 Oc1cc(Cc2ccccc2)c(O)n1-c1ccccc1C(=O)OCC1=CCCN(CCCc2ccccc2)C1 |t:27,(-1.18,2.95,;.36,2.95,;.83,4.4,;2.36,4.4,;3.11,5.75,;4.65,5.78,;5.43,4.46,;6.97,4.48,;7.72,5.83,;6.92,7.15,;5.38,7.12,;2.84,2.95,;4.3,2.48,;1.61,2.05,;1.6,.52,;2.93,-.25,;2.93,-1.8,;1.6,-2.56,;.27,-1.79,;.27,-.25,;-1.06,.53,;-1.05,2.07,;-2.39,-.24,;-3.73,.54,;-5.06,-.23,;-6.39,.55,;-7.72,-.23,;-7.72,-1.77,;-6.39,-2.53,;-6.39,-4.07,;-5.06,-4.84,;-3.72,-4.07,;-2.39,-4.84,;-2.4,-6.38,;-1.07,-7.15,;.27,-6.38,;.27,-4.84,;-1.07,-4.07,;-5.06,-1.77,)|
BDBM50419804 C(CN1CCCC(COCc2ccccc2-c2ccccc2)C1)Cc1ccccc1
BDBM50419805 O=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1
BDBM50419806 C(CN1CCCC(COCc2cn(Cc3ccccc3-c3ccccc3)nn2)C1)Cc1ccccc1
BDBM50419807 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCOc2ccc(Cl)c(Cl)c2)C1 |(4.97,6.41,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.52,3.71,;3.31,2.8,;4.54,3.7,;6.01,3.23,;3.31,1.28,;4.64,.5,;4.64,-1.05,;3.31,-1.81,;1.98,-1.04,;1.98,.5,;.65,1.28,;.66,2.82,;-.68,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.01,-3.32,;-.68,-4.09,;-.69,-5.64,;.65,-6.41,;1.98,-5.64,;3.32,-6.4,;1.98,-4.09,;3.31,-3.31,;.64,-3.32,;-3.35,-1.02,)|
BDBM50419808 O=C(NCc1ccccc1)c1ccccc1-c1ccccc1
BDBM50419809 O=C(Nc1ccccc1)c1ccccc1-c1ccccc1
BDBM50419810 O=C(NCc1cccc2ccccc12)c1ccccc1-c1ccccc1
BDBM50419811 O=C(Nc1ccccn1)c1ccccc1-c1ccccc1
BDBM50419812 O=C(Nc1ccncn1)c1ccccc1-c1ccccc1
BDBM50419813 O=C(Nc1cccc2ccccc12)c1ccccc1-c1ccccc1
BDBM50419814 O=C(CCc1ccccc1)N1CCCC(C1)OC(=O)c1ccccc1-c1ccccc1
BDBM50419815 O=C(CCc1ccccc1)N1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
BDBM50419816 FC(F)(F)c1ccccc1C(=O)OCC1CCCN(C1)C(=O)CCc1ccccc1
BDBM50419817 O=C(CCc1ccccc1)N1CCC(COC(=O)c2ccccc2-c2ccccc2)CC1
BDBM50419818 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCCCCc2ccccc2)C1 |(4.98,6.4,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.53,3.71,;3.31,2.8,;4.55,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.04,;3.3,-1.81,;1.97,-1.04,;1.98,.51,;.65,1.28,;.65,2.82,;-.69,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.02,-3.32,;-.68,-4.09,;.65,-3.32,;1.99,-4.09,;1.98,-5.63,;3.31,-6.4,;4.65,-5.63,;4.64,-4.08,;3.31,-3.32,;-3.35,-1.02,)|
BDBM50419819 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCOc2ccc(C)cc2)C1 |(4.98,6.4,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.53,3.71,;3.31,2.8,;4.55,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.04,;3.3,-1.81,;1.97,-1.04,;1.98,.51,;.65,1.28,;.65,2.82,;-.69,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.02,-3.32,;-.68,-4.09,;-.69,-5.63,;.64,-6.4,;1.98,-5.63,;3.31,-6.4,;1.97,-4.08,;.64,-3.32,;-3.35,-1.02,)|
BDBM50419820 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCOc2cccc(Cl)c2)C1 |(4.98,6.4,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.53,3.71,;3.31,2.8,;4.55,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.04,;3.3,-1.81,;1.97,-1.04,;1.98,.51,;.65,1.28,;.65,2.82,;-.69,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.02,-3.32,;-.68,-4.09,;-.69,-5.63,;.64,-6.4,;1.98,-5.63,;1.97,-4.08,;3.3,-3.31,;.64,-3.32,;-3.35,-1.02,)|
BDBM50419821 O=C(OC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
BDBM50419822 COc1ccc(OCCCCCN2CCCC(COC(=O)c3cc(=O)c4ccccc4o3)C2)cc1
BDBM50419823 COc1ccc(OCCCCCN2CCCC(COC(=O)c3coc4ccccc4c3=O)C2)cc1
BDBM50419824 Clc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3-c3ccccc3)C2)cc1
BDBM50419825 COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3-c3ccccc3)C2)cc1
BDBM50419826 O=C(OCC1CCCNC1)c1ccccc1-c1ccccc1
BDBM50419827 C[N+]1(C)CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
BDBM50419828 O=C(CCC1CCCNC1)c1ccccc1-c1ccccc1
BDBM50419829 [N-]=[N+]=NCCCN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
BDBM50419830 O=C(OCC1CCCN(CCCn2cc(nn2)-c2ccccc2)C1)c1ccccc1-c1ccccc1
BDBM50419831 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OC1CN(CCCc2ccccc2)C2CC1C1OC(C)(C)OC21 |(4.32,2.34,;3.41,1.1,;1.87,1.12,;1.38,-.34,;-.16,-.34,;2.62,-1.26,;3.87,-.37,;5.33,-.86,;2.6,-2.8,;3.92,-3.57,;3.91,-5.12,;2.57,-5.87,;1.25,-5.09,;1.27,-3.55,;-.05,-2.76,;-.06,-1.22,;-1.38,-3.54,;-1.38,-5.08,;-.16,-6.1,;-.2,-7.69,;1.17,-8.39,;2.47,-7.56,;3.83,-8.27,;3.91,-9.81,;2.61,-10.64,;2.68,-12.17,;4.05,-12.88,;5.35,-12.04,;5.27,-10.51,;-1.46,-8.64,;-1.64,-6.81,;-2.93,-5.39,;-3.65,-6.8,;-5.23,-6.95,;-5.57,-8.5,;-6.19,-9.87,;-7,-8.03,;-4.2,-9.3,;-3.01,-8.25,)|
BDBM50419832 CC(C)N1CC(OC(=O)c2ccccc2-c2ccccc2)C2CC1C1OC(C)(C)OC21
BDBM50419833 CCN1CC(OC(=O)c2ccccc2-n2c(O)cc(C)c2O)C2CC1C1OC(C)(C)OC21 |(1.07,-28.43,;-.22,-29.26,;-1.59,-28.56,;-1.55,-26.97,;-2.77,-25.95,;-2.78,-24.4,;-1.44,-23.63,;-1.45,-22.09,;-.12,-24.41,;-.15,-25.95,;1.17,-26.74,;2.51,-25.99,;2.53,-24.44,;1.21,-23.66,;1.22,-22.13,;-.01,-21.21,;-1.56,-21.21,;.48,-19.75,;2.02,-19.77,;2.93,-18.53,;2.48,-21.23,;3.94,-21.72,;-4.32,-26.26,;-3.03,-27.68,;-2.86,-29.51,;-4.41,-29.11,;-5.59,-30.17,;-6.96,-29.37,;-7.58,-30.74,;-8.39,-28.9,;-6.62,-27.82,;-5.05,-27.67,)|
BDBM50419834 CC(C)N1CC(OC(=O)c2ccccc2-n2c(O)cc(C)c2O)C2CC1C1OC(C)(C)OC21 |(23.43,-26.97,;22.14,-27.8,;22.21,-29.34,;20.77,-27.09,;20.81,-25.51,;19.59,-24.48,;19.59,-22.94,;20.92,-22.17,;20.91,-20.63,;22.24,-22.95,;22.21,-24.49,;23.53,-25.28,;24.88,-24.52,;24.89,-22.98,;23.57,-22.2,;23.59,-20.67,;22.35,-19.75,;20.81,-19.75,;22.84,-18.29,;24.38,-18.3,;25.29,-17.07,;24.84,-19.77,;26.3,-20.26,;18.04,-24.8,;19.33,-26.22,;19.5,-28.04,;17.95,-27.65,;16.77,-28.71,;15.4,-27.9,;14.78,-29.28,;13.97,-27.44,;15.74,-26.36,;17.32,-26.2,)|
BDBM50419835 O=C(CCc1ccccc1)N1CCCC(CN(Cc2ccccc2-c2ccccc2)Cc2ccccc2-c2ccccc2)C1
BDBM50419836 O=C(NCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
BDBM50419837 O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1cccc2ccccc12
BDBM50419175 CN1CC2Cc3ccccc3C1c1ccccc21 |TLB:0:1:12.17:4.5.10,13:12:4.5.10:1.2,9:10:12.17:1.2,THB:16:17:4.5.10:1.2|
BDBM50419181 NCC(OCc1ccc(Cl)cc1Cl)c1ccccc1
BDBM50419182 NCC(OCc1ccc(Cl)cc1)c1ccccc1
BDBM50419838 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OC[C@H]1CCCN(CCCc2ccccc2)C1 |r,wD:18.19,(4.98,6.41,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.52,3.71,;3.31,2.8,;4.54,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.05,;3.31,-1.81,;1.98,-1.04,;1.98,.5,;.65,1.28,;.66,2.82,;-.68,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.01,-3.32,;-.68,-4.09,;-.69,-5.64,;.65,-6.41,;1.98,-5.64,;1.98,-4.09,;.64,-3.32,;-3.35,-1.02,)|
BDBM50419839 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCc2c[nH]c3ccccc23)C1 |(1.63,7.77,;2.54,6.53,;4.07,6.53,;4.54,5.07,;6.01,4.6,;3.31,4.17,;2.07,5.07,;.52,5.08,;3.31,2.64,;4.64,1.87,;4.64,.32,;3.31,-.44,;1.98,.33,;1.98,1.87,;.65,2.65,;.66,4.19,;-.68,1.88,;-2.02,2.65,;-3.35,1.89,;-4.68,2.67,;-6.01,1.89,;-6.01,.35,;-4.68,-.41,;-4.68,-1.95,;-3.35,-2.72,;-3.35,-4.26,;-4.6,-5.17,;-4.12,-6.63,;-2.58,-6.63,;-1.56,-7.77,;-.05,-7.45,;.42,-5.98,;-.61,-4.85,;-2.11,-5.17,;-3.35,.35,)|
BDBM50419840 O=C(OCc1ccccc1-c1ccccc1)C1CCCN(CCCc2ccccc2)C1
BDBM50419841 Cc1cc(O)n(c1O)-c1ccccc1C(=O)CCC1CCCN(CCCCOc2ccc(cc2)C(F)(F)F)C1 |(31.43,-32.36,;30.53,-33.6,;29,-33.6,;28.52,-35.06,;26.98,-35.05,;29.77,-35.96,;31,-35.06,;32.47,-35.53,;29.77,-37.49,;31.1,-38.26,;31.1,-39.81,;29.76,-40.57,;28.43,-39.8,;28.44,-38.26,;27.11,-37.49,;27.11,-35.95,;25.77,-38.25,;24.44,-37.48,;23.11,-38.24,;21.78,-37.47,;20.45,-38.24,;20.45,-39.78,;21.78,-40.55,;21.78,-42.09,;23.11,-42.86,;24.44,-42.09,;25.78,-42.86,;27.11,-42.09,;28.45,-42.86,;28.44,-44.4,;29.77,-45.17,;31.11,-44.4,;31.1,-42.85,;29.77,-42.09,;32.44,-45.17,;32.44,-46.71,;33.77,-44.39,;33.76,-45.93,;23.11,-39.78,)|
BDBM50419842 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OC[C@@H]1C[C@@H](CN(CCCc2ccccc2)C1)c1ccccc1 |r,wU:20.36,18.19,(13.71,-3.22,;12.8,-4.46,;11.26,-4.46,;10.79,-5.93,;9.29,-5.51,;12.04,-6.83,;13.28,-5.93,;14.74,-6.4,;12.04,-8.37,;13.37,-9.13,;13.37,-10.68,;12.03,-11.45,;10.7,-10.67,;10.71,-9.13,;9.38,-8.36,;9.38,-6.82,;8.04,-9.12,;6.71,-8.35,;5.37,-9.12,;4.04,-8.34,;2.71,-9.12,;2.71,-10.66,;4.04,-11.42,;4.04,-12.96,;5.38,-13.73,;6.71,-12.96,;8.04,-13.73,;8.04,-15.27,;9.37,-16.04,;10.7,-15.27,;10.7,-13.72,;9.37,-12.96,;5.37,-10.66,;1.38,-8.35,;1.38,-6.81,;.05,-6.05,;-1.29,-6.82,;-1.28,-8.37,;.06,-9.13,)|
BDBM50419843 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OC[C@@H]1C[C@@H](CN(CCCc2ccccc2)C1)C1CCCCC1 |r,wU:20.36,18.19,(13.48,-3.15,;12.57,-4.4,;11.03,-4.4,;10.56,-5.86,;9.06,-5.45,;11.8,-6.76,;13.05,-5.86,;14.51,-6.34,;11.8,-8.3,;13.13,-9.07,;13.13,-10.62,;11.8,-11.38,;10.47,-10.61,;10.47,-9.07,;9.14,-8.3,;9.15,-6.76,;7.81,-9.06,;6.48,-8.29,;5.14,-9.05,;3.81,-8.28,;2.48,-9.05,;2.48,-10.59,;3.81,-11.36,;3.81,-12.9,;5.14,-13.67,;6.48,-12.9,;7.81,-13.67,;7.8,-15.21,;9.14,-15.98,;10.47,-15.21,;10.47,-13.66,;9.13,-12.9,;5.14,-10.59,;1.15,-8.29,;1.15,-6.75,;-.18,-5.98,;-1.52,-6.75,;-1.52,-8.29,;-.18,-9.07,)|
BDBM50419844 CC1(C)OC2C3CC(C2O1)N(CCCc1ccccc1)CC3OC(=O)c1ccccc1-c1ccccc1
BDBM50419845 COc1ccc(Cc2cc(O)n(c2O)-c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)cc1 |(8.89,4.54,;8.09,5.86,;6.55,5.83,;5.8,4.48,;4.27,4.46,;3.48,5.78,;1.94,5.75,;1.19,4.4,;-.34,4.4,;-.81,2.95,;-2.35,2.95,;.44,2.05,;1.67,2.95,;3.14,2.48,;.43,.52,;1.77,-.25,;1.77,-1.8,;.43,-2.56,;-.9,-1.79,;-.89,-.25,;-2.23,.53,;-2.22,2.07,;-3.56,-.24,;-4.89,.54,;-6.23,-.23,;-7.56,.55,;-8.89,-.23,;-8.89,-1.77,;-7.56,-2.53,;-7.56,-4.07,;-6.22,-4.84,;-4.89,-4.07,;-3.56,-4.84,;-3.57,-6.38,;-2.23,-7.15,;-.9,-6.38,;-.9,-4.84,;-2.24,-4.07,;-6.23,-1.77,;4.22,7.12,;5.75,7.15,)|
BDBM50419846 COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)C2)cc1 |(.65,-8.71,;1.99,-7.94,;1.99,-6.4,;.66,-5.63,;.66,-4.09,;1.99,-3.32,;1.99,-1.79,;.65,-1.02,;-.68,-1.79,;-2.02,-1.02,;-3.35,-1.79,;-4.68,-1.02,;-4.68,.52,;-6.01,1.29,;-6.01,2.83,;-4.68,3.6,;-3.35,2.83,;-2.02,3.59,;-.69,2.82,;.65,3.59,;.65,5.13,;1.98,2.81,;1.97,1.27,;3.3,.5,;4.64,1.26,;4.64,2.81,;3.31,3.58,;3.31,5.1,;2.07,6.01,;.53,6.01,;2.54,7.46,;4.07,7.46,;4.98,8.71,;4.55,6.01,;6.01,5.53,;-3.35,1.29,;3.32,-4.08,;3.32,-5.63,)|
BDBM50419847 CC(C)N1CCCC(COC(=O)c2ccccc2-n2c(O)cc(Cc3ccccc3)c2O)C1 |(-5.08,-5.94,;-6.41,-5.17,;-7.75,-5.94,;-6.41,-3.63,;-7.74,-2.87,;-7.74,-1.33,;-6.41,-.55,;-5.08,-1.33,;-3.75,-.56,;-2.42,-1.33,;-1.08,-.57,;-1.08,.97,;.25,-1.34,;.24,-2.88,;1.57,-3.66,;2.91,-2.89,;2.91,-1.34,;1.58,-.58,;1.58,.95,;.34,1.85,;-1.2,1.86,;.81,3.31,;2.34,3.31,;3.13,4.63,;4.67,4.62,;5.42,3.27,;6.96,3.25,;7.75,4.58,;6.98,5.92,;5.45,5.94,;2.82,1.85,;4.28,1.38,;-5.08,-2.87,)|
BDBM50419848 Oc1cc(Cc2ccccc2)c(O)n1-c1ccccc1C(=O)OCC1CCCN(CCc2ccccc2)C1 |(-1.18,1.8,;.36,1.79,;.83,3.25,;2.36,3.25,;3.11,4.6,;4.65,4.62,;5.43,3.3,;6.97,3.33,;7.72,4.68,;6.92,6,;5.38,5.97,;2.84,1.79,;4.3,1.32,;1.61,.89,;1.6,-.63,;2.93,-1.4,;2.93,-2.95,;1.6,-3.72,;.27,-2.94,;.27,-1.4,;-1.06,-.63,;-1.05,.91,;-2.39,-1.39,;-3.73,-.62,;-5.06,-1.38,;-6.39,-.61,;-7.72,-1.38,;-7.72,-2.92,;-6.39,-3.69,;-6.39,-5.23,;-5.06,-6,;-3.72,-5.23,;-2.39,-6,;-1.06,-5.23,;-1.06,-3.69,;-2.4,-2.92,;-3.73,-3.69,;-5.06,-2.92,)|
BDBM50419849 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCCC2CCCCC2)C1 |(14.88,-3.95,;13.98,-5.2,;12.45,-5.2,;11.97,-6.66,;10.43,-6.65,;13.22,-7.56,;14.45,-6.66,;15.92,-7.13,;13.22,-9.08,;14.55,-9.86,;14.55,-11.41,;13.22,-12.17,;11.89,-11.4,;11.89,-9.86,;10.56,-9.08,;10.57,-7.54,;9.22,-9.85,;7.89,-9.07,;6.56,-9.84,;5.23,-9.06,;3.9,-9.84,;3.9,-11.38,;5.23,-12.14,;5.23,-13.68,;6.56,-14.45,;7.9,-13.68,;9.23,-14.45,;9.22,-16,;10.55,-16.77,;11.89,-16,;11.88,-14.45,;10.55,-13.68,;6.56,-11.38,)|
BDBM50419850 CN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
BDBM50419851 O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-n1cc(nn1)-c1ccccc1
BDBM50419852 O=C(NCc1ccccc1-c1ccccc1)C1CCCN(CCCc2ccccc2)C1
BDBM50419853 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OC[C@@H]1CCCN(CCCc2ccccc2)C1 |r,wU:18.19,(4.98,6.41,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.52,3.71,;3.31,2.8,;4.54,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.05,;3.31,-1.81,;1.98,-1.04,;1.98,.5,;.65,1.28,;.66,2.82,;-.68,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.01,-3.32,;-.68,-4.09,;-.69,-5.64,;.65,-6.41,;1.98,-5.64,;1.98,-4.09,;.64,-3.32,;-3.35,-1.02,)|
BDBM50419854 COc1ccc(OCCN2CCCC(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)C2)cc1 |(3.32,-7.17,;3.31,-5.63,;1.98,-4.86,;.64,-5.63,;-.69,-4.86,;-.68,-3.32,;-2.02,-2.55,;-3.35,-3.32,;-4.68,-2.55,;-4.68,-1.01,;-6.01,-.25,;-6.01,1.29,;-4.68,2.07,;-3.35,1.29,;-2.02,2.06,;-.69,1.28,;.65,2.05,;.65,3.59,;1.98,1.27,;1.97,-.27,;3.3,-1.04,;4.64,-.27,;4.64,1.27,;3.31,2.04,;3.31,3.57,;2.07,4.47,;.53,4.47,;2.54,5.93,;4.07,5.93,;4.98,7.17,;4.55,4.47,;6.01,4,;-3.35,-.25,;.64,-2.55,;1.97,-3.32,)|
BDBM50419855 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCCCCCc2ccccc2)C1 |(4.98,7.55,;4.07,6.31,;2.54,6.31,;2.07,4.85,;.53,4.86,;3.31,3.95,;4.55,4.85,;6.01,4.38,;3.31,2.42,;4.64,1.66,;4.64,.11,;3.3,-.66,;1.97,.11,;1.98,1.66,;.65,2.43,;.65,3.97,;-.69,1.66,;-2.02,2.44,;-3.35,1.67,;-4.68,2.45,;-6.01,1.67,;-6.01,.13,;-4.68,-.63,;-4.68,-2.17,;-3.35,-2.94,;-2.02,-2.17,;-.68,-2.94,;.65,-2.17,;1.99,-2.94,;1.99,-4.47,;.66,-5.24,;.66,-6.78,;1.99,-7.55,;3.32,-6.78,;3.32,-5.24,;-3.35,.13,)|
BDBM50419266 OCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50419269 CCC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
BDBM50419270 CNCCc1c([nH]c2ccccc12)C(C)(C)C=C
BDBM50419271 CCC(C)(C)c1[nH]c2ccccc2c1CCNC
BDBM50419272 CC(C)(C=C)c1[nH]c2cc(Br)ccc2c1CCN
BDBM50419273 CNCCc1c([nH]c2ccccc12)C(C)(C)C
BDBM50419274 CNCCc1c[nH]c2cc(Br)ccc12
BDBM50419275 CCCc1[nH]c2cc(Br)ccc2c1CCNC
BDBM50419753 OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1 |r,THB:2:3:10.9.8:6.5|
BDBM50433470 FCCn1ccc2ccc(cc12)-c1nnc(o1)N1CCN2CCC1CC2 |(20.47,-8.19,;19.69,-9.52,;18.15,-9.5,;17.39,-8.17,;18.31,-6.92,;17.41,-5.67,;15.94,-6.14,;14.6,-5.37,;13.27,-6.14,;13.27,-7.67,;14.6,-8.44,;15.93,-7.68,;11.94,-8.44,;11.46,-9.91,;9.92,-9.91,;9.44,-8.44,;10.69,-7.53,;7.97,-7.96,;7.76,-6.43,;6.44,-5.64,;4.99,-6.19,;4.52,-7.65,;5.37,-8.93,;6.91,-9.07,;5.9,-8.06,;6.43,-7.06,)|
BDBM50433565 CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)nc1 |r|
BDBM50433566 CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1 |r|
BDBM50433567 CN1CCC[C@H]1COC(=O)c1cnc2ccccc2c1 |r|
BDBM50433568 CN1CCC[C@H]1COC(=O)c1ccc(Cl)nc1 |r|
BDBM50433569 CN1CCC[C@H]1COC(=O)c1ccc(Cl)cc1 |r|
BDBM50433570 CN1CCC[C@H]1COC(=O)c1ccc(Br)cc1 |r|
BDBM50433571 CN1CCC[C@H]1COC(=O)c1cccc(c1)[N+]([O-])=O |r|
BDBM50433572 CN1CCC[C@H]1COC(=O)c1ccccc1 |r|
BDBM50433573 CN1CCC[C@H]1COC(=O)c1cccc(N)c1 |r|
BDBM50428368 CC(=O)C1=CC[C@@H]2CC[C@H]1N2 |r,t:3|
BDBM50428369 CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 |r,t:3|
BDBM50428079 Cc1ncc(cc1OC[C@@H]1CCN1)C#CC1CC1 |r|
BDBM50428080 Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
BDBM50428081 Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r|
BDBM50428082 CCCCC#Cc1cnc(C)c(OC[C@H]2CCN2)c1 |r|
BDBM50428083 CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1 |r|
BDBM50428084 CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1 |r|
BDBM50428085 CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r|
BDBM50428086 Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCCl |r|
BDBM50430241 CN(C)CCCn1c2ccccc2c(-c2ccccc2)c(C#N)c1=O
BDBM50422013 CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
BDBM50441360 C1C[N+]2(CCN1CC2)C(c1ccccc1)c1ccccc1
BDBM50441362 N#C\C(=C1/CN2CCC1CC2)c1ccccc1 |(11.53,-20.13,;10.19,-19.36,;8.86,-18.59,;7.53,-19.35,;7.53,-20.89,;6.2,-21.65,;4.87,-20.89,;4.87,-19.35,;6.2,-18.57,;5.41,-19.9,;6.59,-20.16,;8.87,-17.05,;10.2,-16.29,;10.21,-14.75,;8.88,-13.97,;7.54,-14.75,;7.54,-16.28,)|
BDBM50441363 [#6](\[#6]=[#6](\c1ccccc1)-c1ccccc1)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1
BDBM50441364 C1CN2CCC1C(C2)=C(c1ccccc1)c1ccccc1 |(2.78,-7.61,;2.78,-9.15,;4.11,-9.91,;4.5,-8.42,;3.33,-8.16,;4.11,-6.83,;5.44,-7.61,;5.44,-9.15,;6.78,-6.84,;6.78,-5.3,;8.12,-4.54,;8.13,-3,;6.79,-2.23,;5.45,-3,;5.45,-4.54,;8.11,-7.61,;8.1,-9.16,;9.43,-9.93,;10.77,-9.16,;10.77,-7.62,;9.44,-6.85,)|
BDBM50441458 NC1=NCc2cc(Cl)ccc2N1 |t:1|
BDBM50435344 COc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1
BDBM50443762 O=C(N1C[C@H]2CNC[C@H](C2)C1)c1ccco1 |r|
BDBM50443763 O=C(C1CCCC1)N1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50443764 CC(C)C(=O)N1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50443765 CCCC(=O)N1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50443766 CCC(=O)N1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50443767 CC(=O)N1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50443768 CN1C[C@@H]2C[C@H](C1)C1CCCC(=O)N1C2 |r,TLB:8:7:4:2.6.1,THB:11:13:4:2.6.1,0:1:4:14.13.7|
BDBM50443769 O=C1CCCC2[C@H]3CNC[C@H](C3)CN12 |r,TLB:1:13:11:9.7.8,THB:4:5:11:9.7.8|
BDBM50442920 COc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442921 Cc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442922 CN(C)c1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442923 Clc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442924 Cc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442925 FC(F)(F)c1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442926 Fc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442927 Fc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442928 Fc1ccccc1C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442929 Fc1ccc(cc1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50442930 C(Oc1cncc(c1)C#Cc1ccccc1)[C@@H]1CCN1 |r|
BDBM50442931 CN1CC[C@H]1COc1cncc(c1)C#Cc1ccccc1 |r|
BDBM50442932 C(Oc1cncc(c1)C#Cc1ccccc1)[C@H]1CCN1 |r|
BDBM50442933 CCCNCCOc1cncc(c1)C#Cc1ccccc1
BDBM50442934 C(Oc1cncc(c1)C#Cc1ccccc1)C1CCC1
BDBM50437480 C[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437481 C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437482 F[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437483 F[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437484 CC(=O)N1CC2CNCC(C2)C1
BDBM50437485 O=C([C@@H]1C[C@@H]2CNC[C@@H]2C1)c1ccco1 |r|
BDBM50437486 CCCNC(=O)[C@@H]1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50437487 F[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437488 CCC(=O)N1CC2CNCC2C1
BDBM50437489 F[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437490 COC(=O)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50437491 F[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437492 CC(C)NC(=O)[C@@H]1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50437493 CCC(=O)N1CC2CNCC(C2)C1
BDBM50437494 F[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437495 F[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437496 O=C(C1CC1)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50437497 CNC(=O)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
BDBM50437498 O=C([C@@H]1C[C@H]2CNC[C@H](C2)C1)c1ccco1 |r|
BDBM50437499 C[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437500 COC(=O)N1CC2CNCC2C1
BDBM50437501 COC(=O)C1CC2CNCC(C2)C1
BDBM50437502 COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50437503 COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1 |r|
BDBM50437512 CCCCNc1cccc(NC(=O)c2ccc(OCC=C)cc2)n1
BDBM50437513 CCCNc1cccc(NC(=O)c2ccc(OCC=C)cc2)n1
BDBM50437514 CCc1cccc(NC(=O)c2ccc(OCC=C)cc2)n1
BDBM50437520 CC(=C)COc1ccc(cc1)C(=O)Nc1cccc(C)n1
BDBM50437523 CCCOc1ccc(cc1)C(=O)Nc1cccc(n1)N1CCCCC1
BDBM50437524 CCCOc1ccc(cc1)C(=O)Nc1cccc(NCc2ccccc2)n1
BDBM50437525 CCCOc1ccc(cc1)C(=O)Nc1cccc(Nc2ccc(OC)cc2)n1
BDBM50437526 CCCOc1ccc(cc1)C(=O)Nc1cccc(Nc2ccc(Cl)cc2)n1
BDBM50437527 CCCOc1ccc(cc1)C(=O)Nc1cccc(Nc2ccc(F)cc2)n1
BDBM50437528 CCCOc1ccc(cc1)C(=O)Nc1cccc(Nc2cccc(F)c2)n1
BDBM50437529 CCCOc1ccc(cc1)C(=O)Nc1cccc(Nc2ccccc2F)n1
BDBM50437530 CCCOc1ccc(cc1)C(=O)Nc1cccc(Nc2ccccc2)n1
BDBM50437531 CCCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
BDBM50437532 CCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
BDBM50437533 CCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
BDBM50437534 CCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
BDBM50437535 CCCOc1ccc(cc1)C(=O)Nc1cccc(CC)n1
BDBM50437470 C[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437471 C[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437472 C[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437473 F[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50437474 O=C(C1CC1)[C@@H]1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50437475 C[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1 |r|
BDBM50437476 COC(=O)N1CC2CNCC(C2)C1
BDBM50437477 CC(=O)N1CC2CNCC2C1
BDBM50437478 CNC(=O)[C@@H]1C[C@H]2CNC[C@H](C2)C1 |r|
BDBM50437479 C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
BDBM50445323 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r|
BDBM50445611 N#Cc1cccc(c1)-c1nc(no1)-c1cccnc1
BDBM50437504 COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1 |r|
BDBM50437510 CCCOc1ccc(cc1)C(=O)Nc1cccc(Cl)n1
BDBM50437511 CCCOc1ccc(cc1)C(=O)Nc1cccc(Br)n1
BDBM50437515 Clc1cccc(NC(=O)c2ccc(OCC=C)cc2)n1
BDBM50437516 Brc1cccc(NC(=O)c2ccc(OCC=C)cc2)n1
BDBM50437517 C=CCOc1ccc(cc1)C(=O)Nc1ccccn1
BDBM50437518 CCOc1ccc(cc1)C(=O)Nc1cc(C)cc(C)n1
BDBM50437519 Cc1cccc(NC(=O)c2ccc(OCC#C)cc2)n1
BDBM50437521 CCCOc1ccc(cc1)C(=O)Nc1cccc(C)n1
BDBM50437522 Cc1cccc(NC(=O)c2ccc(OCC=C)cc2)n1
BDBM50437536 CCCOc1ccc(cc1)C(=O)Nc1cnccn1
BDBM50016185 Cl.C(Oc1cccnc1)[C@H]1CNCCN1c1nc2ncccc2o1 |r|
BDBM50019144 CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50019145 CCCCC#Cc1cncc(OC[C@H]2CCN2)c1 |r|
BDBM50019146 CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1 |r|
BDBM50019147 CCCCC#Cc1cncc(OC[C@H]2CCCN2)c1 |r|
BDBM50019148 OCCCCc1cn(nn1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50019149 [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
BDBM50019150 C(Oc1cncc(c1)-c1nnn2CCCCc12)[C@@H]1CCN1 |r|
BDBM50114000 CN1CCC[C@H]1COc1cncc(O)c1 |r|
BDBM50114006 CN1CCC[C@H]1COc1cccc(O)c1 |r|
BDBM50139124 OCc1cccc(c1)C1=NCCCC1 |t:9|
BDBM50139125 [H][C@@]12CC[C@@]([H])(N1)[C@H](C2)c1cccc(O)c1 |r|
BDBM221048 C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21
BDBM50142624 C1CCC(=NC1)c1ccccc1 |c:3|
BDBM50142625 [H][C@@]12CC[C@@]([H])(N1)[C@H](C2)c1cccc(CO)c1 |r|
BDBM50140287 Fc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50140288 Clc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50116199 [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
BDBM50116299 [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
BDBM50116301 [Br-].CCCCC[n+]1cccc(c1)[C@@H]1CCCN1C |r|
BDBM50116302 [Br-].CCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C |r|
BDBM50116197 [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
BDBM50114004 [H][C@]1(CCCN1C)[C@@H](C)Oc1cccnc1 |r|
BDBM50140289 Brc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50140291 Ic1cccc(c1)C1=NCCCC1 |t:8|
BDBM50140292 Brc1cc(Br)cc(c1)C1=NCCCC1 |t:9|
BDBM50140303 Fc1cc(Br)cc(c1)C1=NCCCC1 |t:9|
BDBM221301 CCCCC#Cc1cnc(c(OC[C@@H]2CCN2)c1)C(F)(F)F |r|
BDBM50142623 Cc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50142626 OCc1cc(F)cc(c1)C1=NCCCC1 |t:10|
BDBM50142627 Oc1cccc(c1)C1=NCCCC1 |t:8|
BDBM50203715 CN1CCC[C@H]1COc1cccc(c1)C#CCCCCO |r|
BDBM50203722 CN1CCC[C@H]1COc1cc(O)cc(c1)C#CCCCCO |r|
BDBM50203723 CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccc(O)cc1 |r|
BDBM50206243 C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
BDBM50211195 COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
BDBM50203714 CN1CCC[C@H]1COc1cc(Br)cc(c1)[N+]([O-])=O |r|
BDBM50203721 CN1CCC[C@H]1COc1cccc(c1)[N+]([O-])=O |r|
BDBM50203716 CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccc(O)cc1 |r|
BDBM50203717 CN1CCC[C@H]1COc1cc(O)cc(Br)c1 |r|
BDBM50203718 CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)C#CCCCCO |r|
BDBM50203719 CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccccc1 |r|
BDBM50203720 CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccccc1 |r|
BDBM50210332 [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCN(C)CC1 |r|
BDBM50210333 CN1CCCN(CC1)c1cncc(c1)-c1cc(CCO)no1
BDBM50210334 [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCNCC1 |r|
BDBM50210335 [H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1CCCNCC1 |r|
BDBM50210336 [H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1C[C@]2([H])C[C@@]1([H])CN2 |r|
BDBM50210337 OCCc1cc(on1)-c1cncc(c1)N1CCCNCC1
BDBM50210338 [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1C[C@]2([H])C[C@@]1([H])CN2 |r|