BindingDB logo
myBDB logout

297 SMILES Strings for Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit

Compound NameSMILES String
BDBM10759 CC(=O)OCC[N+](C)(C)C
BDBM50001726 [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](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(C)C)C(O)=O |r|
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|
BDBM50001729 [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)CN)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC2=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N1)[C@@H](C)O |r|
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|
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|
BDBM50001697 [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])(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(C)C)[C@@H](C)CC)C(O)=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|
BDBM50001727 [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])(NC(=O)[C@H](Cc3cnc[nH]3)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])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](C)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|
BDBM82070 CN1CCC[C@H]1c1cccnc1 |r|
BDBM86544 CN1CCCC1c1cncc(c1)C#C
BDBM85330 Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
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
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|
BDBM50451978 CC(C)C1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50451970 Fc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50451971 O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(C2CCCC2)C1=O
BDBM50451972 CCCCCCCCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50451973 C=CCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50451974 O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
BDBM50451975 CCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50451976 CC1C(C)C(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
BDBM50451977 CCCCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)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
BDBM50004656 C[N+](C)(C)CCOC(N)=O
BDBM50014647 CN1CCc2cc(O)c(O)cc2C1
BDBM50014648 COc1cc2CCN(C)Cc2cc1OC
BDBM50026220 C[N+](C)(C)CCO
BDBM50035398 CN1CCC[C@H]1c1cc(C)no1 |r|
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
BDBM50061561 CNCC\C=C\c1cccnc1
BDBM50061567 C[N+]1(C)CCN(CC1)c1ccccc1
BDBM50072110 C(Oc1cncc(c1)-c1ccccc1)[C@@H]1CCN1
BDBM50088438 C1CNCCN(C1)c1cccnc1
BDBM50097613 CN1CCC[C@H]1COc1cncc(c1)C#Cc1ccccc1
BDBM50100707 Fc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50100713 Nc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50100715 Brc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
BDBM50100717 C1CC2NC1CC2c1cccnc1 |THB:7:6:3:1.0|
BDBM50108392 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
BDBM50129749 COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)(C13)C(=O)OC |TLB:13:12:22:21.7.6,3:4:20.21:8.7,23:20:8.7:4.5,19:11:22:21.7.6,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5,THB:12:20:8.7:4.5,5:6:22:12.11.10.9|
BDBM50137787 OC1CC2CC(C(C1)N2)c1ccc(Cl)nc1 |TLB:0:1:8:5.4,THB:9:5:8:7.2.1|
BDBM50143314 Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10|
BDBM50143281 Ic1cncc(O[C@H]2CCN2)c1
BDBM50143282 O=c1cccc2[C@H]3CNC[C@H](C3)Cn12
BDBM50147744 CC(N1CCC(CC1)N1C(=O)Cc2ccccc12)c1ccc(cc1)C1CCCCC1
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
BDBM50149053 Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCc2ccccc2)C1 |(7.75,1.44,;6.86,.19,;5.32,.18,;4.84,-1.28,;3.38,-1.76,;6.1,-2.18,;7.33,-1.27,;8.82,-.87,;6.1,-3.72,;4.77,-4.49,;4.77,-6.03,;6.1,-6.8,;7.44,-6.03,;7.44,-4.49,;8.77,-3.71,;8.76,-2.17,;10.11,-4.46,;11.44,-3.69,;12.77,-4.46,;14.1,-3.69,;15.43,-4.46,;15.43,-6,;14.1,-6.77,;14.1,-8.29,;12.77,-9.08,;12.77,-10.62,;14.1,-11.37,;14.1,-12.91,;12.77,-13.68,;11.43,-12.91,;11.43,-11.37,;12.77,-6,)|
BDBM50149054 CC1(C)CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
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
BDBM50162983 OCCCCC#Cc1cncc(c1)C1CC2CCC1N2 |THB:11:13:19:17.16|
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
BDBM50161764 Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
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,)|
BDBM50166908 C1C2CNCC1c1cc3nccnc3cc21
BDBM50170270 CN1CCC[C@H]1c1ccc[n+](BC#N)c1
BDBM50190783 O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
BDBM50190785 O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
BDBM50190786 O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
BDBM50190788 O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
BDBM50216347 C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
BDBM50257941 C1CNC2(C1)CCN(C2)c1cccnc1
BDBM50278956 CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1 |r|
BDBM50287850 COc1cccc(OC[C@@H]2CCCN2C)c1
BDBM50300802 O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
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|
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|
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|
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|
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
BDBM50382474 OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
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|
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|
BDBM50369150 CN1CCC[C@@H]1c1cncc(c1)C#C |r|
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|
BDBM50400739 Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1 |r|
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|
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
BDBM50448763 [O-][N+](=O)c1cccc(c1)-c1cc(cnc1F)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
BDBM50448765 Fc1ncc(cc1-c1ccnc(Cl)c1)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:4:14:17.18:20|
BDBM50448767 [O-][N+](=O)c1ccc(cc1)-c1cc(cnc1F)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
BDBM50448764 Fc1ncc(cc1-c1cccnc1)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:4:13:16.17:19|
BDBM50448766 Fc1ncc(cc1-c1ccncc1)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:4:13:16.17:19|
BDBM50446501 CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1 |r,t:4,11|
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|
BDBM50445324 CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:67.70,91.95,108.112,62.127,42.44,24.25,17.21,4.3,wD:76.78,97.101,112.117,54.57,34.36,8.8,2.2,81.88,(55.19,-36.32,;53.78,-35.65,;52.52,-36.52,;52.65,-38.06,;51.13,-35.87,;51.01,-34.33,;52.27,-33.46,;53.66,-34.12,;52.15,-31.93,;50.75,-31.26,;49.48,-32.14,;48.1,-31.48,;47.97,-29.94,;46.83,-32.36,;53.41,-31.05,;53.28,-29.52,;51.9,-28.85,;54.5,-28.57,;55.91,-29.23,;56.84,-27.84,;55.8,-26.53,;54.23,-27.08,;52.9,-26.34,;51.56,-27.13,;52.88,-24.78,;54.19,-24.01,;55.72,-24.26,;56.82,-23.2,;58.17,-23.91,;57.93,-25.42,;56.4,-25.64,;51.54,-24.04,;51.53,-22.49,;52.85,-21.71,;50.2,-21.74,;48.86,-22.53,;48.88,-24.06,;47.55,-24.85,;50.21,-24.8,;50.18,-20.18,;48.86,-19.44,;47.51,-20.23,;48.83,-17.88,;50.14,-17.11,;51.5,-17.87,;52.82,-17.11,;54.16,-17.87,;54.16,-19.4,;55.5,-20.15,;52.83,-20.18,;51.5,-19.42,;47.5,-17.13,;46.17,-16.36,;46.17,-14.84,;44.84,-17.12,;44.84,-18.68,;46.17,-19.45,;47.49,-18.68,;46.17,-20.99,;43.51,-16.35,;42.18,-17.11,;42.18,-18.66,;40.83,-16.33,;40.83,-14.82,;42.18,-14.03,;20.03,-14.1,;18.58,-14.61,;18.28,-16.11,;16.83,-16.62,;15.67,-15.61,;15.96,-14.1,;14.21,-16.11,;13.04,-15.1,;19.45,-17.12,;19.15,-18.64,;20.91,-16.63,;22.06,-17.64,;21.77,-19.15,;22.93,-20.16,;46.07,-39.37,;47.33,-38.5,;48.73,-39.15,;49.99,-38.28,;49.87,-36.74,;48.48,-36.09,;48.85,-40.69,;47.58,-41.56,;50.24,-41.34,;23.52,-17.13,;23.82,-15.62,;24.68,-18.15,;26.14,-17.64,;26.43,-16.13,;27.88,-15.64,;27.3,-18.65,;27.01,-20.16,;28.75,-18.14,;29.92,-19.16,;29.63,-20.66,;30.79,-21.67,;30.51,-23.18,;32.26,-21.16,;31.37,-18.65,;32.54,-19.65,;31.58,-17.12,;30.46,-15.87,;31.29,-14.42,;32.93,-14.77,;32.83,-16.32,;34.18,-17.09,;34.18,-18.62,;35.51,-16.32,;36.85,-17.09,;36.85,-18.64,;38.17,-19.4,;38.17,-20.95,;39.49,-21.72,;39.49,-23.27,;40.81,-24.03,;38.14,-24.05,;38.16,-16.32,;38.16,-14.8,;39.51,-17.1,)|
BDBM50445325 CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)C(C)C |r,wU:74.77,66.73,55.57,101.105,118.122,50.133,42.137,24.25,17.21,4.3,wD:59.60,86.88,107.111,122.127,46.134,129.136,32.33,8.8,2.2,91.98,(66.49,-32.86,;65.08,-32.24,;63.83,-33.16,;64.02,-34.68,;62.43,-32.53,;62.25,-31.01,;63.49,-30.09,;64.9,-30.71,;63.31,-28.57,;61.9,-27.95,;60.66,-28.86,;59.25,-28.25,;59.09,-26.73,;58.02,-29.17,;64.55,-27.65,;64.38,-26.11,;62.97,-25.51,;65.62,-25.21,;67,-25.9,;67.96,-24.53,;66.95,-23.19,;65.37,-23.73,;64.06,-22.94,;62.71,-23.69,;64.08,-21.4,;65.43,-20.65,;65.44,-19.11,;64.12,-18.32,;66.79,-18.36,;62.75,-20.6,;61.4,-21.35,;61.39,-22.89,;60.09,-20.56,;58.74,-21.31,;58.72,-22.85,;59.95,-23.78,;59.45,-25.22,;57.91,-25.2,;57.46,-23.74,;60.11,-19.03,;58.8,-18.23,;57.45,-18.99,;58.82,-16.7,;57.5,-15.9,;56.11,-15.26,;55.97,-13.72,;54.85,-16.13,;53.46,-15.48,;52.19,-16.37,;52.32,-17.91,;50.8,-15.72,;50.67,-14.18,;51.32,-12.42,;30.25,-15.39,;28.35,-17.6,;28.36,-19.15,;27.03,-19.93,;25.7,-19.18,;25.68,-17.64,;24.37,-19.97,;24.47,-21.5,;22.84,-21.86,;22,-20.42,;23.11,-19.17,;22.9,-17.64,;24.05,-16.63,;21.44,-17.14,;21.14,-15.62,;22.3,-14.61,;23.75,-15.11,;22,-13.11,;20.28,-18.15,;18.83,-17.66,;18.52,-16.14,;17.66,-18.67,;17.96,-20.17,;16.21,-18.17,;15.91,-16.66,;14.46,-16.17,;14.17,-14.65,;12.7,-14.16,;12.41,-12.65,;11.55,-15.17,;29.71,-19.9,;29.72,-21.45,;31.03,-19.12,;32.37,-19.88,;32.39,-21.41,;33.72,-22.17,;57.48,-36.19,;58.72,-35.28,;60.12,-35.9,;61.37,-34.98,;61.18,-33.46,;59.79,-32.84,;60.3,-37.42,;59.07,-38.34,;61.72,-38.04,;33.69,-19.09,;33.67,-17.55,;35.03,-19.85,;36.36,-19.06,;36.34,-17.53,;37.67,-16.75,;37.7,-19.81,;37.72,-21.36,;39.03,-19.03,;40.36,-19.79,;40.38,-21.33,;41.72,-22.09,;41.74,-23.62,;43.05,-21.29,;41.69,-19,;43.03,-19.76,;41.67,-17.46,;40.39,-16.39,;40.99,-14.83,;42.67,-14.94,;42.79,-16.48,;44.23,-17.05,;44.36,-18.59,;45.49,-16.18,;46.89,-16.82,;47.02,-18.36,;48.4,-19.01,;45.75,-19.24,;48.14,-15.94,;48.01,-14.41,;49.53,-16.59,;54.98,-17.67,;53.72,-18.55,;56.37,-18.32,;60.17,-15.94,;61.48,-16.75,;60.18,-14.41,)|
BDBM50445326 CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
BDBM50445327 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
BDBM50445329 C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:65.68,80.84,1.0,39.39,28.28,wD:10.10,19.18,59.62,76.79,5.94,24.55,(35.13,-22.24,;33.59,-22.21,;32.85,-20.87,;33.65,-19.55,;35.17,-19.58,;32.9,-18.21,;31.36,-18.18,;30.57,-19.5,;15.44,-12.7,;16.79,-10.97,;16.78,-9.44,;15.44,-8.69,;14.12,-9.46,;14.14,-11,;12.78,-8.7,;11.45,-9.48,;18.11,-8.65,;18.1,-7.11,;19.45,-9.41,;19.5,-10.96,;18.18,-11.74,;18.2,-13.29,;23.43,-23.77,;24.75,-24.55,;24.72,-26.1,;26.05,-26.89,;27.39,-26.14,;27.41,-24.59,;28.72,-26.93,;28.7,-28.46,;27.35,-29.21,;27.33,-30.75,;25.99,-31.5,;25.97,-33.04,;27.29,-33.82,;24.63,-33.8,;30.06,-26.18,;31.38,-26.96,;31.36,-28.5,;32.74,-26.19,;33.8,-27.31,;35.29,-26.94,;35.88,-25.53,;37.41,-25.64,;37.78,-27.14,;39.13,-27.86,;39.17,-29.39,;37.86,-30.21,;36.52,-29.47,;36.48,-27.94,;33.54,-24.89,;32.8,-23.55,;31.25,-23.52,;23.39,-26.85,;22.06,-26.06,;23.36,-28.38,;20.95,-11.55,;21.14,-13.08,;22.18,-10.62,;23.6,-11.21,;23.79,-12.74,;25.21,-13.33,;24.82,-10.28,;24.63,-8.75,;26.24,-10.88,;27.46,-9.94,;27.27,-8.41,;28.48,-7.48,;28.29,-5.95,;29.91,-8.07,;28.89,-10.53,;30.11,-9.6,;29.08,-12.06,;27.95,-13.3,;28.78,-14.76,;30.42,-14.43,;30.34,-12.88,;31.67,-12.12,;31.67,-10.57,;32.99,-12.88,;33.75,-14.22,;35.28,-14.25,;36.03,-15.61,;37.56,-15.63,;38.31,-16.97,;39.85,-17,;40.63,-15.69,;40.6,-18.35,;32.95,-15.55,;31.41,-15.52,;33.69,-16.89,)|
BDBM50445330 CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2)C(C)C |r|
BDBM50445331 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)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)C)C(=O)N2 |r|
BDBM50445321 C[C@@H](O)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r|
BDBM50446483 CC(C)CCCN1[C@@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)CN=C1N |r,c:38|
BDBM50446484 CCCCCCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)CN=C1N |r,c:39|
BDBM50446485 CCCCCCCN1[C@@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)CN=C1N |r,c:39|
BDBM50446486 NC1=NC[C@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1 |r,t:1|
BDBM50446487 NC1=NC[C@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1 |r,t:1|
BDBM50446488 CC(C)CCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N |r,wU:7.7,wD:14.14,c:40,(29.06,-42.63,;27.52,-42.56,;26.81,-41.19,;26.69,-43.85,;27.4,-45.22,;26.56,-46.52,;27.27,-47.88,;28.74,-48.34,;30.08,-47.59,;31.4,-48.38,;32.75,-47.62,;34.08,-48.4,;35.41,-47.65,;36.89,-48.1,;37.77,-46.84,;39.31,-46.82,;40.06,-45.47,;41.6,-45.46,;42.35,-44.12,;41.57,-42.8,;40.03,-42.82,;39.27,-44.16,;36.85,-45.61,;37.52,-44.22,;36.7,-42.92,;37.42,-41.57,;36.6,-40.27,;35.06,-40.33,;34.35,-41.69,;35.17,-43,;34.24,-39.03,;34.96,-37.67,;32.7,-39.09,;33.46,-37.68,;35.39,-46.11,;34.13,-45.22,;28.75,-49.88,;27.29,-50.38,;26.38,-49.14,;24.84,-49.15,)|
BDBM50446489 CC(C)CCCN1[C@@H](CCCCN2C[C@@H](Cc3ccccc3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N |r,wU:7.7,wD:14.14,c:40,(7.5,-42.6,;5.96,-42.52,;5.25,-41.16,;5.13,-43.82,;5.83,-45.19,;5,-46.49,;5.71,-47.85,;7.18,-48.31,;8.52,-47.56,;9.84,-48.34,;11.19,-47.59,;12.51,-48.37,;13.85,-47.61,;15.33,-48.07,;16.21,-46.81,;17.75,-46.79,;18.5,-45.44,;20.04,-45.43,;20.79,-44.09,;20.01,-42.77,;18.47,-42.78,;17.71,-44.13,;15.29,-45.58,;15.96,-44.19,;15.14,-42.89,;15.86,-41.53,;15.04,-40.24,;13.5,-40.3,;12.79,-41.66,;13.61,-42.97,;12.68,-39,;13.4,-37.63,;11.14,-39.06,;11.9,-37.65,;13.83,-46.08,;12.57,-45.19,;7.19,-49.85,;5.73,-50.35,;4.82,-49.1,;3.28,-49.12,)|
BDBM50446490 CCCCCCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N |r,wU:8.8,wD:15.15,c:41,(30.24,-25.86,;28.7,-25.79,;27.87,-27.09,;26.34,-27.02,;25.51,-28.32,;26.22,-29.68,;27.76,-29.75,;28.47,-31.12,;29.93,-31.58,;31.27,-30.82,;32.6,-31.61,;33.94,-30.86,;35.27,-31.64,;36.61,-30.88,;38.08,-31.34,;38.97,-30.08,;40.51,-30.05,;41.26,-28.71,;42.8,-28.7,;43.55,-27.36,;42.77,-26.03,;41.22,-26.05,;40.47,-27.4,;38.04,-28.85,;38.72,-27.46,;37.9,-26.16,;38.61,-24.8,;37.8,-23.51,;36.26,-23.57,;35.55,-24.93,;36.37,-26.23,;35.44,-22.27,;36.16,-20.9,;33.9,-22.32,;34.66,-20.92,;36.59,-29.34,;35.33,-28.46,;29.95,-33.12,;28.49,-33.61,;27.57,-32.37,;26.03,-32.39,)|
BDBM50446491 CCCCCCCN1[C@@H](CCCCN2C[C@@H](Cc3ccccc3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N |r,wU:8.8,wD:15.15,c:41,(7.26,-26.74,;5.72,-26.67,;4.89,-27.97,;3.35,-27.9,;2.52,-29.2,;3.23,-30.56,;4.78,-30.63,;5.48,-32,;6.95,-32.46,;8.29,-31.7,;9.62,-32.49,;10.96,-31.74,;12.29,-32.52,;13.63,-31.76,;15.1,-32.22,;15.99,-30.96,;17.53,-30.93,;18.28,-29.59,;19.82,-29.58,;20.57,-28.24,;19.78,-26.91,;18.24,-26.93,;17.48,-28.28,;15.06,-29.73,;15.74,-28.34,;14.91,-27.04,;15.63,-25.68,;14.81,-24.39,;13.28,-24.45,;12.56,-25.81,;13.38,-27.11,;12.46,-23.15,;13.17,-21.78,;10.92,-23.2,;11.67,-21.8,;13.6,-30.22,;12.35,-29.34,;6.97,-34,;5.51,-34.49,;4.59,-33.25,;3.05,-33.27,)|
BDBM50446492 CC(C)(C)C1CCC(CN2[C@H](CC3CCCCC3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccc(F)c3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(40.12,-4.28,;39.4,-5.64,;37.86,-5.7,;38.62,-4.3,;40.22,-6.95,;41.76,-6.89,;42.57,-8.18,;41.86,-9.54,;42.68,-10.84,;42,-12.23,;42.93,-13.46,;44.47,-13.43,;45.22,-12.09,;46.76,-12.08,;47.51,-10.74,;46.73,-9.41,;45.18,-9.43,;44.42,-10.78,;42.04,-14.72,;40.57,-14.26,;39.23,-15.02,;37.9,-14.24,;36.56,-14.99,;35.23,-14.2,;33.89,-14.96,;33.91,-16.5,;32.45,-16.99,;31.53,-15.75,;29.99,-15.77,;32.43,-14.5,;31.72,-13.13,;30.17,-13.06,;29.4,-11.73,;27.86,-11.74,;27.08,-10.42,;27.84,-9.08,;29.38,-9.07,;30.14,-7.73,;30.16,-10.39,;40.55,-12.72,;39.29,-11.84,;40.33,-9.61,;39.51,-8.31,)|
BDBM50446493 CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccc(F)c3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(16.49,-4.75,;15.77,-6.11,;14.23,-6.17,;14.99,-4.77,;16.59,-7.42,;18.13,-7.36,;18.95,-8.65,;18.23,-10.01,;19.05,-11.3,;18.38,-12.7,;19.3,-13.92,;20.84,-13.9,;21.59,-12.56,;20.8,-11.24,;21.55,-9.9,;23.09,-9.87,;23.87,-11.19,;23.13,-12.54,;18.42,-15.19,;16.94,-14.73,;15.6,-15.49,;14.28,-14.71,;12.93,-15.46,;11.6,-14.67,;10.27,-15.43,;10.28,-16.97,;8.82,-17.46,;7.9,-16.22,;6.36,-16.24,;8.8,-14.97,;8.09,-13.6,;6.55,-13.53,;5.77,-12.2,;4.23,-12.21,;3.45,-10.88,;4.21,-9.55,;5.75,-9.54,;6.51,-8.2,;6.53,-10.86,;16.92,-13.19,;15.66,-12.31,;16.7,-10.08,;15.88,-8.78,)|
BDBM50446494 NC1=NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Cl)c(Cl)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
BDBM50446495 NC1=NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
BDBM50446496 NC1=NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
BDBM50446497 NC1=NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Cl)c(Cl)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
BDBM50446498 NC1=NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
BDBM50446499 NC1=NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
BDBM50446500 CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(16.16,-3.43,;15.45,-4.79,;13.91,-4.85,;14.66,-3.45,;16.27,-6.09,;17.8,-6.04,;18.62,-7.33,;17.9,-8.69,;18.73,-9.98,;18.05,-11.38,;18.98,-12.6,;20.52,-12.58,;21.27,-11.24,;20.48,-9.92,;21.22,-8.58,;22.77,-8.55,;23.55,-9.87,;22.81,-11.22,;18.09,-13.87,;16.62,-13.41,;15.28,-14.17,;13.95,-13.38,;12.6,-14.14,;11.28,-13.35,;9.94,-14.11,;9.96,-15.65,;8.5,-16.14,;7.58,-14.9,;6.04,-14.91,;8.47,-13.65,;7.77,-12.28,;6.22,-12.21,;5.44,-10.88,;6.2,-9.54,;5.42,-8.22,;3.88,-8.23,;3.12,-9.56,;3.9,-10.89,;16.59,-11.87,;15.34,-10.98,;16.37,-8.76,;15.55,-7.45,)|
BDBM50446502 CC(C)(C)C1CCC(CN2[C@H](CC3CCCCC3)CN(CCCC[C@@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wD:24.24,10.10,t:27,(39.51,-3.57,;38.79,-4.93,;37.25,-4.99,;38.01,-3.59,;39.62,-6.23,;41.15,-6.18,;41.97,-7.47,;41.25,-8.83,;42.07,-10.13,;41.4,-11.52,;42.33,-12.75,;43.87,-12.72,;44.66,-14.04,;43.91,-15.38,;44.69,-16.7,;46.23,-16.68,;46.99,-15.34,;46.2,-14.01,;41.44,-14.01,;39.97,-13.55,;38.62,-14.31,;37.3,-13.53,;35.96,-14.29,;34.63,-13.5,;33.29,-14.26,;33.3,-15.8,;31.84,-16.29,;30.92,-15.04,;29.38,-15.06,;31.82,-13.79,;31.11,-12.42,;29.56,-12.35,;28.79,-11.02,;29.55,-9.69,;28.77,-8.36,;27.23,-8.37,;26.46,-9.71,;27.25,-11.03,;39.94,-12.01,;38.68,-11.12,;39.72,-8.9,;38.9,-7.6,)|
BDBM50446503 CC(C)(C)C1CCC(CN2[C@@H](CC3CCCCC3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:24.24,10.10,t:27,(16.24,-4.97,;15.52,-6.33,;13.98,-6.39,;14.74,-4.99,;16.34,-7.64,;17.88,-7.58,;18.69,-8.87,;17.98,-10.23,;18.8,-11.53,;18.13,-12.92,;19.05,-14.15,;20.59,-14.12,;21.38,-15.44,;20.64,-16.78,;21.42,-18.1,;22.96,-18.08,;23.71,-16.74,;22.92,-15.41,;18.16,-15.41,;16.69,-14.95,;15.35,-15.71,;14.02,-14.93,;12.68,-15.69,;11.36,-14.9,;10.02,-15.66,;10.03,-17.2,;8.57,-17.69,;7.65,-16.44,;6.11,-16.46,;8.55,-15.19,;7.84,-13.82,;6.29,-13.75,;5.52,-12.42,;6.27,-11.09,;5.5,-9.76,;3.96,-9.77,;3.19,-11.11,;3.98,-12.43,;16.67,-13.41,;15.41,-12.53,;16.45,-10.3,;15.62,-9,)|
BDBM50446504 CC(C)(C)C1CCC(CN2[C@H](CC3CCCCC3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(37.57,-37.53,;36.85,-38.89,;35.31,-38.95,;36.07,-37.55,;37.67,-40.19,;39.21,-40.13,;40.02,-41.43,;39.31,-42.78,;40.13,-44.08,;39.45,-45.47,;40.38,-46.7,;41.92,-46.67,;42.71,-47.99,;41.96,-49.34,;42.75,-50.65,;44.29,-50.64,;45.04,-49.29,;44.25,-47.96,;39.49,-47.96,;38.02,-47.51,;36.68,-48.26,;35.35,-47.48,;34.01,-48.24,;32.68,-47.45,;31.34,-48.2,;31.36,-49.74,;29.9,-50.24,;28.98,-49,;27.44,-49.01,;29.88,-47.74,;29.17,-46.38,;27.62,-46.31,;26.85,-44.98,;27.61,-43.64,;26.83,-42.31,;25.29,-42.33,;24.53,-43.66,;25.31,-44.99,;38,-45.97,;36.74,-45.08,;37.78,-42.86,;36.96,-41.55,)|
BDBM50446505 CC(C)(C)C1CCC(CN2CCN(CCCC[C@@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wD:17.16,t:19,(15.58,-38.04,;14.86,-39.4,;13.32,-39.46,;14.08,-38.06,;15.68,-40.71,;17.22,-40.65,;18.03,-41.94,;17.32,-43.3,;18.14,-44.59,;17.47,-45.99,;18.39,-47.21,;17.5,-48.48,;16.03,-48.02,;14.69,-48.78,;13.37,-48,;12.02,-48.75,;10.69,-47.96,;9.36,-48.72,;9.37,-50.26,;7.91,-50.75,;6.99,-49.51,;5.45,-49.53,;7.89,-48.26,;7.18,-46.89,;5.64,-46.82,;4.86,-45.49,;5.62,-44.15,;4.84,-42.83,;3.3,-42.84,;2.54,-44.17,;3.32,-45.5,;16.01,-46.48,;14.75,-45.6,;15.79,-43.37,;14.97,-42.07,)|
BDBM50446506 CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wD:24.24,10.10,t:27,(35.76,-20.38,;35.05,-21.75,;33.51,-21.81,;34.26,-20.4,;35.87,-23.05,;37.4,-22.99,;38.22,-24.28,;37.5,-25.64,;38.33,-26.94,;37.65,-28.33,;38.57,-29.56,;40.11,-29.53,;40.91,-30.85,;40.15,-32.19,;40.95,-33.51,;42.49,-33.49,;43.23,-32.13,;42.44,-30.82,;37.69,-30.82,;36.22,-30.36,;34.88,-31.12,;33.55,-30.34,;32.2,-31.09,;30.88,-30.31,;29.54,-31.06,;29.56,-32.6,;28.1,-33.1,;27.18,-31.85,;25.64,-31.87,;28.07,-30.6,;27.37,-29.23,;25.82,-29.16,;25.04,-27.83,;25.8,-26.49,;25.02,-25.17,;23.48,-25.18,;22.72,-26.52,;23.51,-27.85,;36.19,-28.82,;34.94,-27.94,;35.97,-25.71,;35.15,-24.41,)|
BDBM50446507 CC(C)(C)C1CCC(CN2CCN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:17.16,t:19,(14.54,-20.86,;13.82,-22.22,;12.28,-22.28,;13.04,-20.88,;14.64,-23.53,;16.18,-23.47,;16.99,-24.76,;16.28,-26.12,;17.1,-27.41,;16.42,-28.81,;17.35,-30.03,;16.46,-31.3,;14.99,-30.84,;13.65,-31.6,;12.32,-30.82,;10.98,-31.57,;9.65,-30.78,;8.31,-31.54,;8.33,-33.08,;6.87,-33.57,;5.95,-32.33,;4.41,-32.35,;6.84,-31.08,;6.14,-29.71,;4.59,-29.64,;3.82,-28.31,;4.58,-26.97,;3.79,-25.65,;2.26,-25.66,;1.49,-26.99,;2.28,-28.32,;14.97,-29.3,;13.71,-28.42,;14.75,-26.19,;13.93,-24.89,)|
BDBM50446508 CC(C)(C)C1CCC(CN2[C@@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:10.10,24.24,t:27,(41.24,-2.68,;40.53,-4.04,;38.99,-4.1,;39.74,-2.7,;41.35,-5.35,;42.88,-5.29,;43.7,-6.58,;42.98,-7.94,;43.81,-9.23,;43.13,-10.63,;44.06,-11.86,;45.6,-11.83,;46.35,-10.49,;45.56,-9.17,;46.3,-7.83,;47.85,-7.8,;48.63,-9.13,;47.89,-10.47,;43.17,-13.12,;41.7,-12.66,;40.36,-13.42,;39.03,-12.64,;37.69,-13.39,;36.36,-12.6,;35.02,-13.36,;35.04,-14.9,;33.58,-15.39,;32.66,-14.15,;31.12,-14.17,;33.55,-12.9,;32.85,-11.53,;31.3,-11.46,;30.52,-10.13,;31.28,-8.79,;30.5,-7.47,;28.96,-7.48,;28.2,-8.82,;28.99,-10.14,;41.67,-11.12,;40.42,-10.24,;41.45,-8.01,;40.63,-6.71,)|
BDBM50446509 CC(C)CCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)CN=C1N |r,c:38|
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|
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|
BDBM50098445 CN(C)CCOc1cncc(c1)N1CCNCC1
BDBM50098449 CN(C)CCOc1cc(cc(F)c1F)N1CCCN(C)CC1
BDBM50098450 CN(C)CCOc1cc(F)cc(c1)N1CCCN(C)CC1
BDBM50098460 CN(C)CCOc1cncc(c1)N1CCCN(C)CC1
BDBM50098469 CN(C)CCOc1cncc(c1)N1CCC(O)CC1
BDBM50098538 CN(C)CCOc1cncc(c1)N1CCOCC1
BDBM50098539 CN(C)CCOc1cncc(c1)N1CCCCC1
BDBM50098541 CN(C)CCOc1cncc(c1)N1CCCC1
BDBM50098542 CN(C)CCOc1cncc(c1)N1CCC1
BDBM50098557 CN(C)CCOc1cc(F)cc(c1)N1CCN(C)CC1
BDBM50098558 CN(C)CCOc1cncc(c1)N1CCN(C)CC1
BDBM50098559 CN(C)CCOc1cc(cc(F)c1F)N1CCNCC1
BDBM50096269 CN(C)CCOc1cncc(c1)-c1cncc(OCCN(C)C)c1
BDBM50096270 CN(C)CCOc1cncc(c1)N1CC2CNCC(C2)C1 |TLB:10:12:15.16.17:19|
BDBM50096271 CN(C)CCOc1cc(F)cc(c1)N1CC2CNCC(C2)C1 |TLB:11:13:16.17.18:20|
BDBM50096272 CN(C)CCOc1cc(cc(F)c1F)N1CC2CNCC(C2)C1 |TLB:8:14:17.18.19:21|
BDBM50096273 CN(C)CCOc1cncc(c1)N1CCCNCC1
BDBM50096274 CN(C)CCOc1cc(F)cc(c1)N1CCCNCC1
BDBM50096275 CN(C)CCOc1cc(cc(F)c1F)N1CCCNCC1
BDBM50098444 CN(C)CCOc1cc(F)cc(c1)N1CCNCC1
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|
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|
BDBM50210337 OCCc1cc(on1)-c1cncc(c1)N1CCCNCC1