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640 SMILES Strings for Muscarinic receptor M2 and M3

Compound NameSMILES String
BDBM8961 Nc1c2CCCCc2nc2ccccc12
BDBM10759 CC(=O)OCC[N+](C)(C)C
BDBM11638 CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O
BDBM16173 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
BDBM21398 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
BDBM22913 NC(SCCCc1cnc[nH]1)=NCCc1ccc(I)cc1 |w:11.12|
BDBM22914 S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
BDBM22417 CNCCC(Oc1ccccc1OC)c1ccccc1
BDBM22869 CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15|
BDBM22416 Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
BDBM22165 Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
BDBM22199 Fc1ccc(cc1)C(OCCN1CCN(C\C=C\c2ccccc2)CC1)c1ccc(F)cc1
BDBM25870 CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
BDBM50450592 OC(C(=O)O[C@H]1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |r,wD:5.4,(8.38,-12.97,;7.3,-14.07,;8.63,-14.83,;8.64,-16.37,;9.97,-14.06,;11.3,-14.82,;11.3,-16.36,;12.63,-17.13,;13.96,-16.36,;13.96,-14.82,;12.63,-14.05,;13.05,-15.29,;12,-15.64,;5.97,-14.84,;4.63,-14.07,;3.3,-14.84,;3.31,-16.38,;4.65,-17.15,;5.98,-16.37,;7.29,-12.53,;8.62,-11.76,;8.62,-10.22,;7.28,-9.45,;5.95,-10.23,;5.96,-11.77,)|
BDBM26948 Fc1ccc(cc1)C(CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1)c1ccc(F)cc1
BDBM29525 Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
BDBM50450972 [H][C@]12CCCCN1CCC[C@H]2CN1Cc2nc3cccnc3n2-c2ccccc2C1=O
BDBM50450970 O=C(C[C@H]1CCCN2CCCCC12)N1c2ccccc2C(=O)Nc2cccnc12 |r|
BDBM50450971 O=C(C[C@@H]1CCCN2CCCCC12)N1c2ccccc2C(=O)Nc2cccnc12 |r|
BDBM30130 CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
BDBM35938 CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
BDBM35229 CNCCCN1c2ccccc2CCc2ccccc12
BDBM35255 CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12 |t:6|
BDBM35256 [H][C@]12CN(C)CCN1c1ccccc1Cc1ccccc21 |r|
BDBM39341 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM43821 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1
BDBM43822 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1C
BDBM48320 CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
BDBM48918 CC(C[N+](C)(C)C)OC(C)=O
BDBM46858 COC(=O)C1=CCCN(C)C1 |t:4|
BDBM73402 CCN(CC)CCOC(=O)C1(CCCC1)c1ccccc1
BDBM82217 CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
BDBM82219 CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc12
BDBM82370 CN1C2CCC1CC(C2)OC(=O)C(O)c1ccccc1 |THB:9:7:1:3.4|
BDBM82071 COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
BDBM82074 CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
BDBM82371 CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
BDBM82372 CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
BDBM82373 CCN(CC)CC#CCC(=O)C(c1ccccc1)c1ccccc1
BDBM82479 CN1CCN(CC1)C1=c2cc(C)sc2=Nc2ccccc2N1 |c:8,15|
BDBM82374 CN(C)CCSC(=O)N1c2ccccc2C(C)(C)c2ccccc12
BDBM82375 CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
BDBM82376 CN1CCN(CC(=O)N2c3c(C)scc3C(=O)Nc3ccccc23)CC1
BDBM82377 CC1CC(CC(C)(C)N1C)OC(=O)C(O)c1ccccc1
BDBM82378 CCN1CCCC(C1)OC(=O)C(c1ccccc1)c1ccccc1
BDBM82423 CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM82379 CN1CCN(C[C@@H]2[C@@H](Sc3ccccc3NC2=O)c2ccccc2)CC1
BDBM82380 CCCN(CCCl)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
BDBM82437 CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1
BDBM82548 CN(C)CCC=C1c2ccccc2CSc2ccccc12 |w:5.4|
BDBM82559 CN(CCCCCCNCCCCCCCCNCCCCCCN(CN1c2ccccc2C(=O)Nc2cccnc12)CN1c2ccccc2C(=O)Nc2cccnc12)CN1c2ccccc2C(=O)Nc2cccnc12
BDBM81957 Cc1cccc2ccc(nc12)N1CCNCC1
BDBM81959 C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1
BDBM81462 OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
BDBM81790 CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC
BDBM81466 OC(=O)C=CC(=O)Oc1ccc(Cl)cc1 |w:4.4|
BDBM81799 O[Si](CCCN1CCCCC1)(C1CCCCC1)c1ccccc1
BDBM81800 CCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1
BDBM81982 Cc1ccccc1NC(N)=Nc1ccccc1C |w:10.11|
BDBM81483 NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1
BDBM81937 CC(=O)N[C@H]1CO[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OS(O)(=O)=O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H]1O
BDBM81900 CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM81768 OC(=O)C(O)(c1ccccc1)c1ccccc1
BDBM81818 NC(=N)NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1
BDBM81819 NC(NC(=O)c1nc(Cl)c(N)nc1N)=NCc1ccccc1 |w:14.15|
BDBM81946 CN[C@H]1C[C@@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 |r|
BDBM81950 CNc1cc(OC)c(cc1Cl)C(=O)NCCN(C)Cc1ccc(I)cc1
BDBM81954 C(CN1CCN(C\C=C\c2ccccc2)CC1)OC(c1ccccc1)c1ccccc1
BDBM81494 CC1OC2(CC1=C)CCN(C)CC2
BDBM81495 C[C@@H]1OC2(CC1=C)CCN(C)CC2 |r|
BDBM81496 C[C@H]1OC2(CC1=C)CCN(C)CC2 |r|
BDBM86047 CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
BDBM86048 CC(CCC(=O)NCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
BDBM86049 CC(CCCC(O)C[N+](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
BDBM86231 CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
BDBM86310 CN(C)CCOC(=O)N(C)C
BDBM86312 CN(C)C(=O)OCC[N+](C)(C)C
BDBM84950 CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
BDBM84951 COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(C)(=O)=O)CC1
BDBM84994 CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
BDBM85787 Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
BDBM85067 Fc1ccc(cc1)N1CCN(CCC2OCCc3ccccc23)CC1
BDBM85330 Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
BDBM85195 CN(C)C1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1
BDBM85197 Clc1cccc(c1)N1CCN(CCCn2[nH]c(=O)n(CCOc3ccccc3)c2=O)CC1
BDBM85198 CC(O)c1nn(CCCN2CCN(CC2)c2ccc(Cl)cc2)c(=O)n1CCOc1ccccc1
BDBM85816 C(Oc1nsnc1C1CN2CCC1CC2)C#Cc1cccc(c1)C#CCOc1nsnc1C1CN2CCC1CC2 |(2.66,-.26,;4,.51,;5.33,-.26,;6.58,.64,;7.82,-.26,;7.35,-1.73,;5.81,-1.73,;4.72,-2.82,;4.72,-4.36,;3.38,-5.13,;2.05,-4.36,;2.05,-2.82,;3.38,-2.05,;4.15,-3.38,;2.67,-3.78,;1.33,.51,;-0,1.28,;-1.34,2.05,;-1.34,3.59,;-2.67,4.36,;-4,3.59,;-4,2.05,;-2.67,1.28,;-5.34,1.28,;-6.67,.51,;-8.01,-.26,;-9.34,.51,;-10.67,-.26,;-11.92,.64,;-13.16,-.26,;-12.69,-1.73,;-11.15,-1.73,;-10.06,-2.82,;-10.06,-4.36,;-8.73,-5.13,;-7.39,-4.36,;-7.39,-2.82,;-8.73,-2.05,;-9.5,-3.38,;-8.01,-3.78,)|
BDBM85098 [#6]-[#8]-c1cc(-[#8]-[#6])c(cc1-[#7][S;v6](=O)(=O)c1ccc(cc1)C(F)(F)F)-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]C2([#6]-[#6]-1)[#7]-[#6](=O)-[#7]-[#6]2=O
BDBM85190 NC(=O)c1ccc(F)c2OCC(Cc12)N(C1CCC1)C1CCC1
BDBM85224 COC(=O)Nc1ccc(Cl)c(Cl)c1
BDBM86701 CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:9:7:1:3.4|
BDBM86702 CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(Cl)cc1 |THB:9:7:1:3.4|
BDBM86708 COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
BDBM86694 ONC=Nc1ccc(N2CCOCC2)c(Cl)c1 |w:3.3|
BDBM86698 CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1 |THB:9:7:1:3.4|
BDBM50455986 CN1CCCC[C@@H]1CC#CCN1CCCC1=O |r|
BDBM50455987 O=C1CCCN1CC#CC[C@H]1CCCCN1 |r|
BDBM50455988 O=C1CCCN1CC#CC[C@H]1CCCN1 |r|
BDBM50455981 O=C1CCCN1CC#CC[C@@H]1CCCCN1 |r|
BDBM50455982 CN1CCCC[C@H]1CC#CCN1CCCC1=O |r|
BDBM50455983 O=C1CCCN1CC#CC[C@@H]1CCCN1 |r|
BDBM50455984 CN1CCC[C@H]1CC#CCN1CCCC1=O |r|
BDBM50455985 CN1CCC[C@@H]1CC#CCN1CCCC1=O |r|
BDBM50456344 OC(CC=CI)(C(=O)OC1CN2CCC1CC2)c1ccccc1 |(8.21,-10.55,;8.2,-9.01,;9.52,-9.78,;11.01,-9.37,;12.1,-10.45,;12.09,-12,;8.2,-7.46,;6.88,-6.69,;9.55,-6.69,;10.32,-5.34,;10.34,-3.8,;11.68,-3.03,;13,-3.83,;12.99,-5.35,;11.65,-6.11,;11,-5.18,;10.91,-4.29,;6.85,-9.78,;5.53,-8.97,;4.19,-9.75,;4.18,-11.27,;5.53,-12.06,;6.85,-11.3,)|
BDBM50004652 CN(C)Cc1ccc(CSCCNc2cc(NN)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004653 CN(C)CCNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM50004654 CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccn3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004656 C[N+](C)(C)CCOC(N)=O
BDBM50004657 CN(C)Cc1ccc(CSCCNc2cc(F)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004658 CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004659 CN(C)Cc1ccc(CSCCNc2nnccc2[N+]([O-])=O)o1
BDBM50004660 CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004661 CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004662 CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004663 CN(C)Cc1ccc(CSCCNc2cc(Nc3ccc(F)cc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004664 CN(C)Cc1ccc(CSCCNc2cc(N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004000 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
BDBM50004665 O=C1CCCN1CC#CCN1CCCC1
BDBM50004666 C[C-](C)\N=[NH+]\c1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM50004667 CNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM50004669 CCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM50004670 CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004673 CN(C)Cc1ccc(CSCCNc2ccc(F)cc2[N+]([O-])=O)o1
BDBM50004674 CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50003359 CCCCCCOc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50001786 Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
BDBM50001884 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
BDBM50001885 Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
BDBM50001888 CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
BDBM50002338 CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
BDBM50001915 Clc1cccc(c1)N1CCNCC1
BDBM50005685 CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
BDBM50004737 CC1CCN(CC#CCN2CCCC2)C1=O
BDBM50005548 CN1CC(c2ccccc2)c2cccc(N)c2C1
BDBM50005851 CCN(C)CC#CCN1CCCC1=O
BDBM50005854 O=C1CCCN1CC#CCN1CCC1
BDBM50005855 CNCC#CCN1CCCC1=O
BDBM50005856 CN(C)CC#CCN1CCCC1=O
BDBM50005118 CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
BDBM50005677 C[N+](C)(C)CC#CCN1CCCC1=O
BDBM50004734 CC(C#CCN1CCCC1)N(C)C(C)=O
BDBM50008064 CCN1[C@@H](Cc2cncn2C)COC1=O
BDBM50008072 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
BDBM50006243 C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
BDBM50006244 C[C@H]1O[C@@H](C[N+](C)(C)C)CC1=O
BDBM50006245 C[C@@H]1O[C@@H](C[N+](C)(C)C)CC1=O
BDBM50006246 C[C@@H]1O[C@H](C[N+](C)(C)C)CC1=O
BDBM50006247 C[C@H]1O[C@H](C[N+](C)(C)C)CC1=O
BDBM50006248 C[C@H]1O[C@@H](C[N+](C)(C)C)C[C@@H]1O
BDBM50006546 CC(=O)OC1CC2CC1CN2Cc1ccccc1 |TLB:3:4:10.9:7,11:10:4.5:7|
BDBM50006549 CN1CC2CC(OC(C)=O)C1C2 |TLB:0:1:5.4:11,THB:6:5:1.2:11|
BDBM50007518 CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
BDBM50007534 CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)ccc1OC
BDBM50006584 C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
BDBM50007674 C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
BDBM50010096 OC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |(5.41,-4.43,;4.65,-5.78,;6.2,-5.78,;6.97,-7.12,;6.97,-4.45,;8.52,-4.1,;8.52,-2.56,;9.86,-1.78,;11.19,-2.56,;11.19,-4.1,;9.86,-4.88,;9.09,-3.78,;9.09,-2.9,;3.1,-5.81,;2.36,-7.19,;.82,-7.2,;.01,-5.88,;.78,-4.52,;2.32,-4.49,;4.65,-7.23,;3.39,-7.96,;3.38,-9.41,;4.64,-10.15,;5.91,-9.42,;5.91,-7.97,)|
BDBM50010097 CCN(CC)CCOC(=O)C1(CCCC1)c1ccc(cc1)[N+]([O-])=O
BDBM50010098 CCN(CC)CCOC(=O)C1(CCCC1)c1ccc(cc1)-n1cnnn1
BDBM50010099 CCN(CC)CCOC(=O)C1(CCCC1)c1ccc(I)cc1
BDBM50010100 CCN(CC)CCOC(=O)C1(CCCC1)c1ccc(N)cc1
BDBM50010101 CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
BDBM50010102 CCN(CC)CCOC(=O)C1(CCCC1)c1ccc(cc1)C#N
BDBM50009291 CN(C)CC#CCN(C)C(C)=O
BDBM50009300 CN(CC#CCN1CCCC1)C(C)=O
BDBM50010095 CCN(CC)CCOC(=O)C1(CCCC1)c1ccc(cc1)N1CCCC1
BDBM50453903 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(F)cc1)N2C |TLB:9:7:24:3.2|
BDBM50453907 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(cc1)C#N)N2C |TLB:9:7:25:3.2|
BDBM50453904 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(Cl)c(Cl)c1)N2C |TLB:9:7:25:2.3|
BDBM50453905 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(Br)cc1)N2C |TLB:9:7:24:3.2|
BDBM50453906 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(cc1)C(F)(F)F)N2C |TLB:9:7:27:3.2|
BDBM50453908 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(C)cc1)N2C |TLB:9:7:24:3.2|
BDBM50453909 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(OC)cc1)N2C |TLB:9:7:25:3.2|
BDBM50453910 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)N2C |TLB:9:7:26:3.2|
BDBM50453911 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(cc1)[N+]([O-])=O)N2C |TLB:9:7:26:3.2|
BDBM50453896 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(CC)cc1)N2C |TLB:9:7:25:3.2|
BDBM50453897 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccc(Br)cc1)c1ccc(Br)cc1)N2C |TLB:9:7:25:2.3|
BDBM50453898 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccc(C)cc1)c1ccc(C)cc1)N2C |TLB:9:7:25:2.3|
BDBM50453899 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(O)cc1)N2C |TLB:9:7:24:3.2|
BDBM50453900 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(cc1)C(C)(C)C)N2C |TLB:9:7:27:3.2|
BDBM50453901 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccc(OC)cc1)c1ccc(OC)cc1)N2C |TLB:9:7:27:2.3|
BDBM50453902 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C |TLB:9:7:25:2.3|
BDBM50010859 CN(C)CCCN1c2ccccc2CCc2ccccc12
BDBM50012367 CN1CCN(CC(=O)N2c3ccc(cc3C(=O)Nc3cccnc23)S(=O)(=O)NCCNC(C)=O)CC1
BDBM50012368 CC(C)(C)OC(=O)NCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc34)CC2)cc1
BDBM50454935 COC(=O)[C@H]1CC2NC1CC[C@@H]2O |r,TLB:2:4:7:11.9.10,THB:12:11:7:4.5|
BDBM50012369 CC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012370 O=C(CN1CCN(CC#C)CC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50012371 CC(=O)NCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012372 NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012373 CN1CCN(CC(=O)N2c3cc(CO)ccc3C(=O)Nc3cccnc23)CC1
BDBM50011851 CN1CC2CC1CC(C2)OC(=O)C(C)(c1ccccc1)c1ccccc1 |TLB:9:7:1.2:4,THB:0:1:4:6.7.8|
BDBM50012327 CC(=O)NCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012328 CNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc34)CC2)cc1
BDBM50012329 O=C(CN1CCN(CC1)C(=O)c1ccccc1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50012330 CS(=O)(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012331 O=C(CN1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50012332 NCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012333 O=C(CN1CCN(CC1)C(=S)Nc1ccccc1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50012334 CN1CCN(CC(=O)N2c3ccc(cc3C(=O)Nc3cccnc23)S(=O)(=O)NCCNC(=O)OC(C)(C)C)CC1
BDBM50012335 CN1CCN(CC(=O)N2c3ccc(cc3C(=O)Nc3cccnc23)S(N)(=O)=O)CC1
BDBM50012336 COc1ccccc1CNCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012337 CCN1c2cccnc2N(C(=O)CN2CCN(C)CC2)c2ccccc2C1=O
BDBM50012338 CC(C)(C)OC(=O)NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012339 NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012340 O=C(CN1CCN(Cc2ccccc2)CC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50012341 CC(C)(C)OC(=O)NCCCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc34)CC2)cc1
BDBM50012342 NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012343 NCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012344 CCN(CC)CCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012345 NCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012346 CC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012348 O=C(CN1CCN(CCCCCCN2C(=O)c3ccccc3C2=O)CC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50012349 O=C(CN1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50012350 CC(C)(C)OC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012351 NCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012352 CSc1ccc2N(C(=O)CN3CCN(C)CC3)c3ncccc3NC(=O)c2c1
BDBM50012353 NCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012354 CC(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012356 CN1CCN(CC(=O)N2c3cc(CO[Si](C)(C)C(C)(C)C)ccc3C(=O)Nc3cccnc23)CC1
BDBM50012357 O=C(CN1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50012358 CC(=O)NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012359 NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012360 NCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012361 CN1CCN(CC(=O)N2c3ccc(cc3C(=O)Nc3cccnc23)S(=O)(=O)NCCN)CC1
BDBM50012362 CC(C)(C)OC(=O)NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012363 NCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc34)CC2)cc1
BDBM50012364 OCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012365 ClCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50012366 NCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50014407 C1CN(CCN1)c1ccc2ccccc2n1
BDBM50014154 Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1
BDBM50018291 CCN(CC)CCCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018292 CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(C)cc2C(=O)Nc2cccnc12
BDBM50018293 CCN(C)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018294 CCN(CC)CC1CCCCN1CC(=O)N1c2cc(C)ccc2C(=O)Nc2cccnc12
BDBM50018295 CCN(CC)CC1CCCCN1C(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018296 CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(CC)cc2C(=O)Nc2cccnc12
BDBM50018297 CN(C)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018298 CCCCN(C)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018299 CCN(CC)CC1CCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018300 CCN(CC)CC1CCCCN1CCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018301 CCNCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018302 CCN(CC)CC1CCCCN1CC(=O)N1c2cc(Cl)ccc2C(=O)Nc2cccnc12
BDBM50018303 CCCN(CCC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018304 CN(CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)C1CCCCCC1
BDBM50018305 CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Br)cc2C(=O)Nc2cccnc12
BDBM50018306 CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Cl)cc2C(=O)Nc2cccnc12
BDBM50018307 CCN(CC)CCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018308 CCN(CC)CC1CCCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018309 O=C(CN1CCCCC1CN1CCOCC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018310 O=C(CN1CCCCC1CN1CCCC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018311 O=C(CN1CCCCC1CN1CCCCC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50018312 CCN(CC)CC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50018313 CCN(CC)CC1CCCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)C1
BDBM50018314 CN(CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)C1CCCCC1
BDBM50018225 CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1
BDBM50018226 CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1
BDBM50018227 CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(O)cc1
BDBM50018229 CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
BDBM50018230 CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)NC)cc1
BDBM50018056 CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50017666 CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
BDBM50015719 OCC(C(=O)OC1CC2C3OC3C(C1)N2C=N)c1ccccc1 |TLB:10:11:14:7.13.6,10:9:14:7.13.6|
BDBM50015720 CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 |TLB:8:9:1:3.5.4,8:7:1:3.5.4,0:1:9.7:3.5.4,THB:10:4:9.7:1|
BDBM50015721 OCC(C(=O)OC1CC2CCC(C1)N2C=N)c1ccccc1
BDBM50015722 CC(=N)N1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
BDBM50015723 NC(=N)N1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
BDBM50015724 CC(=N)N1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 |THB:10:11:3:5.7.6,10:9:3:5.7.6|
BDBM50015725 CCCC[N+]1(C)C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 |TLB:12:13:4:7.9.8,12:11:4:7.9.8,5:4:13.11:7.9.8,THB:14:8:13.11:4,3:4:13.11:7.9.8,(8.31,-5.85,;8.31,-7.34,;7.18,-8.25,;7.18,-9.56,;8.17,-10.66,;9.46,-9.56,;9.43,-11.94,;11.61,-11.94,;12.31,-13.99,;11.05,-12.72,;8.82,-12.72,;7.67,-13.21,;6.67,-12.41,;7.65,-12.83,;12.31,-15.16,;13.71,-15.9,;13.69,-17.41,;15.08,-15.2,;16.37,-15.99,;16.37,-17.51,;15.08,-13.69,;16.49,-13,;16.49,-11.4,;15.29,-10.61,;13.87,-11.26,;13.87,-12.86,)|
BDBM50015726 NC(=N)N1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 |THB:10:11:3:5.7.6,10:9:3:5.7.6|
BDBM50015727 C[N+]1(C)C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 |THB:9:8:1:4.6.5,9:10:1:4.6.5|
BDBM50015728 C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
BDBM50018550 O=C1CC[C@](C2CCN(Cc3ccccc3)CC2)(C(=O)N1)c1ccccc1
BDBM50453183 CN1CC2CC1C[C@H]2OC(=O)C(C)(c1ccccc1)c1ccccc1 |r,THB:8:7:1.2:4,0:1:7.6:4|
BDBM50023648 CN1CCC(CC1)NC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50023649 CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cccnc23)CC1
BDBM50023650 CN1CCC(CC1)OC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50023651 CN(C)CCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50023652 CN1CCN(CC1)NC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50023653 CN1CCCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)C1
BDBM50023654 CN1CCN(CC(=O)N2c3cscc3C(=O)Nc3ccccc23)CC1
BDBM50023655 CN1CCCCC1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50453186 CN1CC2C[C@@H](OC(=O)C(C)(c3ccccc3)c3ccccc3)C1C2 |r,TLB:6:5:1.2:24,0:1:5.4:24|
BDBM50453187 CC(=O)O[C@@H]1CC2CC1N(Cc1ccccc1)C2 |r,TLB:3:4:9.17:7,10:9:4.5:7|
BDBM50022784 CNCCC(Oc1ccccc1C)c1ccccc1
BDBM50023656 CN1CCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50023657 CN1CCN(CC1)C(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50023658 CN1CCCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50023659 CN(C)CCCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50023660 CN1CCN(CCC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50023661 CN(C)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50023662 CN1CCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)C1
BDBM50453188 CN1CC2CC1C[C@@H]2OC(=O)C(C)(c1ccccc1)c1ccccc1 |r,THB:8:7:1.2:4,0:1:7.6:4|
BDBM50453189 CN1CC2CC1C[C@H]2OC(C)=O |r,TLB:8:7:1.2:4,THB:0:1:7.6:4|
BDBM50453190 CC(=O)O[C@H]1CC2CC1N(Cc1ccccc1)C2 |r,TLB:3:4:9.17:7,10:9:4.5:7|
BDBM50023694 Cn1oc2CCSCc2c1=O
BDBM50023695 COc1noc2CCN(C)Cc12
BDBM50023696 C[S+]1CCc2on(C)c(=O)c2C1
BDBM50023697 CC(C)Oc1noc2CC[S+](C)Cc12
BDBM50023698 COc1noc2CCSCc12
BDBM50023699 COc1noc2CC[N+](C)(C)Cc12
BDBM50023700 CCOc1noc2CC[S+](C)Cc12
BDBM50023702 C[S+]1CCc2onc(OCC#C)c2C1
BDBM50023703 COc1noc2CC[S+](C)Cc12
BDBM50453184 CN1CC2CC1C[C@@H]2OC(C)=O |r,TLB:8:7:1.2:4,THB:0:1:7.6:4|
BDBM50021217 CNCCCC1(SC(C)(C)c2ccccc12)c1ccccc1
BDBM50453182 CN1CC2C[C@H](OC(=O)C(C)(c3ccccc3)c3ccccc3)C1C2 |r,TLB:6:5:1.2:24,0:1:5.4:24|
BDBM50020712 [#6]-[#7](-[#6])-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
BDBM50021847 CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
BDBM50021850 CN(C)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50021895 COc1ccc2C(CN(C)Cc2c1)c1ccc(Cl)c(Cl)c1
BDBM50028091 COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
BDBM50452855 [H][C@@]12O[C@@]1([H])[C@]1([H])C[C@@H](C[C@@]2([H])N1C)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:14:8:12:1.3,2:1:12:8.7.9,2:3:12:8.7.9|
BDBM50026952 CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1 |wU:11.13,4.3,TLB:12:11:6.7:10.9,THB:3:4:6.7:10.9,(4.42,-5.07,;3.76,-3.67,;2.22,-3.53,;4.65,-2.41,;4,-1.01,;5.68,-.26,;5.79,1.35,;5.19,2.75,;5.16,1.21,;6.61,.69,;7.15,-.75,;3.76,.53,;2.43,1.3,;1.1,.53,;-.23,1.3,;-.23,2.84,;-1.58,3.63,;1.1,3.61,;1.1,5.15,;2.43,2.84,)|
BDBM50453022 CC(N1CC2CC1C[C@H](C2)OC(C)=O)c1ccccc1 |TLB:1:2:5:7.8.9,10:8:2.3:5|
BDBM50453023 [H][C@]12CN([C@H](C)c3ccccc3)[C@]([H])(C1)C[C@@H](C2)OC(C)=O |r,TLB:4:3:14:15.16.17,18:16:3.2:14|
BDBM50026215 OCC[N+]1(CC1)C1CC1
BDBM50026044 CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Br)c1OC
BDBM50026045 CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
BDBM50026051 CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(CC)c1OC
BDBM50026053 CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
BDBM50026059 CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)ccc1OC
BDBM50034043 COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O
BDBM50453895 O[C@@](C\C=C/I)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |wU:9.8,1.18,wD:1.0,(7.75,-5.56,;6.42,-6.35,;6.42,-4.81,;7.75,-4.04,;7.75,-2.5,;6.42,-1.73,;5.07,-7.12,;5.07,-8.66,;3.74,-6.33,;2.41,-7.1,;2.41,-8.64,;1.08,-9.41,;.45,-8.43,;.45,-7.29,;1.08,-6.33,;-.25,-7.1,;-.25,-8.64,;7.75,-7.12,;7.73,-8.66,;9.06,-9.43,;10.41,-8.66,;10.41,-7.12,;9.08,-6.35,)|
BDBM50031098 O[C@@](C\C=C\I)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |wU:9.8,1.18,wD:1.0,(7.75,-5.56,;6.42,-6.35,;6.42,-4.81,;7.75,-4.04,;7.75,-2.5,;9.1,-1.73,;5.07,-7.12,;5.07,-8.66,;3.74,-6.33,;2.41,-7.1,;2.41,-8.64,;1.08,-9.41,;.45,-8.43,;.45,-7.29,;1.08,-6.33,;-.25,-7.1,;-.25,-8.64,;7.75,-7.12,;7.73,-8.66,;9.06,-9.43,;10.41,-8.66,;10.41,-7.12,;9.08,-6.35,)|
BDBM50036764 O=C1c2ccccc2CCC11CCN(Cc2ccccc2)CC1
BDBM50035057 C1CN(CCN1)c1cccc2OCCOc12
BDBM50035131 [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
BDBM50035989 CCCSc1nsnc1C1=CCN(C)CC1 |t:10|
BDBM50035991 CCCCCSc1nsnc1C1=CCN(C)CC1 |t:12|
BDBM50034869 O[C@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CF)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(7.07,-6.11,;6.32,-7.44,;7.84,-8,;8.09,-9.51,;9.02,-7.02,;10.47,-7.55,;11.24,-6.33,;12.94,-5.56,;14.5,-6.49,;13.7,-7.63,;12.1,-6.68,;12.1,-5.3,;12.94,-4.49,;5.53,-8.77,;6.27,-10.08,;5.5,-11.4,;3.96,-11.4,;3.19,-10.05,;3.99,-8.74,;4.98,-6.67,;3.64,-7.44,;2.32,-6.67,;2.32,-5.13,;.97,-4.36,;.97,-2.82,;3.64,-4.34,;4.98,-5.11,)|
BDBM50034870 O[C@@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(I)cc1 |wU:1.1,wD:1.0,TLB:4:5:9.8:11.12,(14.81,-13.95,;14.05,-15.3,;15.58,-15.87,;15.83,-17.37,;16.74,-14.88,;18.18,-15.42,;19.63,-15.56,;21.09,-16.73,;20.96,-18.54,;19.58,-18.33,;19.72,-16.49,;20.94,-15.88,;22.05,-16.23,;12.7,-14.53,;12.7,-12.98,;11.38,-12.21,;10.04,-12.99,;10.04,-14.53,;11.38,-15.3,;13.27,-16.61,;11.71,-16.58,;10.93,-17.92,;11.68,-19.26,;10.9,-20.59,;13.24,-19.27,;14.02,-17.95,)|
BDBM50034871 O[C@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CCF)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(7.07,-6.11,;6.32,-7.44,;7.84,-8,;8.09,-9.51,;9.03,-7.03,;10.47,-7.55,;11.24,-6.33,;12.94,-5.56,;14.5,-6.49,;13.7,-7.64,;12.1,-6.68,;12.1,-5.3,;12.94,-4.49,;5.53,-8.77,;3.99,-8.74,;3.19,-10.05,;3.96,-11.4,;5.5,-11.4,;6.27,-10.08,;4.98,-6.67,;3.64,-7.44,;2.32,-6.67,;2.32,-5.13,;.97,-4.36,;.97,-2.82,;-.34,-2.05,;3.64,-4.34,;4.98,-5.11,)|
BDBM50034872 O[C@@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CCCF)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(6.11,-5.14,;5.36,-6.48,;6.88,-7.04,;7.13,-8.54,;8.06,-6.06,;9.51,-6.59,;10.28,-5.37,;11.98,-4.6,;13.54,-5.53,;12.74,-6.67,;11.14,-5.72,;11.14,-4.34,;11.98,-3.53,;4.02,-5.71,;4.02,-4.15,;2.67,-3.38,;1.36,-4.17,;1.36,-5.71,;2.67,-6.48,;4.57,-7.81,;5.3,-9.12,;4.53,-10.44,;2.99,-10.44,;2.19,-11.77,;.65,-11.75,;-.12,-13.07,;-1.66,-13.06,;2.22,-9.09,;3.03,-7.77,)|
BDBM50034873 O[C@@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CF)cc1 |wU:1.1,wD:1.0,TLB:4:5:9.8:11.12,(30.54,-13.96,;29.8,-15.3,;31.31,-15.85,;31.57,-17.36,;32.5,-14.88,;33.94,-15.41,;35.38,-15.55,;36.83,-16.72,;36.7,-18.54,;35.32,-18.32,;35.47,-16.49,;36.69,-15.88,;37.79,-16.24,;28.46,-14.53,;27.11,-15.3,;25.8,-14.53,;25.8,-12.99,;27.11,-12.2,;28.46,-12.97,;29,-16.62,;27.46,-16.59,;26.66,-17.91,;27.43,-19.25,;26.63,-20.59,;25.09,-20.57,;28.97,-19.28,;29.76,-17.94,)|
BDBM50034874 O[C@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(I)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(7.07,-6.11,;6.32,-7.44,;7.84,-8,;8.09,-9.51,;9.02,-7.02,;10.47,-7.55,;11.24,-6.33,;12.94,-5.56,;14.5,-6.49,;13.7,-7.63,;12.1,-6.68,;12.1,-5.3,;12.94,-4.49,;5.53,-8.77,;3.99,-8.74,;3.19,-10.05,;3.96,-11.4,;5.5,-11.4,;6.27,-10.08,;4.98,-6.67,;3.64,-7.44,;2.32,-6.67,;2.32,-5.13,;.97,-4.36,;3.64,-4.34,;4.98,-5.11,)|
BDBM50034875 O[C@@](C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccc(CCF)cc1 |wU:1.1,wD:1.0,THB:4:5:9.8:11.12,(6.11,-5.14,;5.36,-6.48,;6.88,-7.04,;7.13,-8.54,;8.06,-6.06,;9.51,-6.59,;10.28,-5.37,;11.98,-4.6,;13.54,-5.53,;12.74,-6.67,;11.14,-5.72,;11.14,-4.34,;11.98,-3.53,;4.02,-5.71,;2.67,-6.48,;1.36,-5.71,;1.36,-4.17,;2.67,-3.38,;4.02,-4.15,;4.57,-7.81,;5.3,-9.12,;4.53,-10.44,;2.99,-10.44,;2.19,-11.77,;.65,-11.75,;-.12,-13.07,;2.22,-9.09,;3.03,-7.77,)|
BDBM50034625 CC(=O)OC1CN2CCC1CC2 |(10.76,-5.27,;9.32,-4.51,;9.32,-2.9,;7.94,-5.34,;6.53,-4.61,;6.53,-3.08,;5.18,-2.29,;4.35,-3.24,;4.35,-4.51,;5.2,-5.39,;3.85,-4.62,;3.85,-3.08,)|
BDBM50034651 CC1OC2(CC1=O)CCN(C)CC2
BDBM50038707 [O-][N+](=O)c1ccc(cc1)C1(CCCC1)C(=O)OCCN1CCC(CC1)c1ccccc1
BDBM50038718 O=C(OCCCN1CCC(CC1)c1ccccc1)C1(CCCC1)c1ccccc1
BDBM50038212 CCN1C(=O)CC2(CCN(C)CC2)C1=O
BDBM50042462 C[C@@H]1CN(CC#CCN(C)C)C(=O)C1
BDBM50042463 C[C@@H]1CN(CC#CCN2CCCC2)C(=O)C1
BDBM50042464 C[C@@H]1CCN(CC#CCN2CCCC2)C1=O
BDBM50042465 C[C@@H]1CN(CC#CC[N+](C)(C)C)C(=O)C1
BDBM50042466 CC1CCN(CC#CCN(C)C)C1=O
BDBM50042467 C[C@H]1CCN(CC#CCN2CCCC2)C1=O
BDBM50042468 C[C@H]1CCN(CC#CCN(C)C)C1=O
BDBM50042469 C[C@@H]1CCN(CC#CCN(C)C)C1=O
BDBM50042470 O=C1CCCN1CC#CCN1CCCCC1
BDBM50042471 C[C@H]1CN(CC#CCN(C)C)C(=O)C1
BDBM50042472 C[C@H]1CN(CC#CCN2CCCC2)C(=O)C1
BDBM50042473 C[C@H]1CN(CC#CC[N+](C)(C)C)C(=O)C1
BDBM50044702 CCN1C(=S)OC2(CCN(C)CC2)C1=O
BDBM50044692 CN1CCC2(CC1)OC(=S)N(C2=O)C(C)(C)C
BDBM50044696 CCN1C(=O)OC2(CCN(C)CC2)C1=O
BDBM50048803 Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
BDBM50048580 CCCN(c1ccncc1)n1ccc2ccccc12
BDBM50048392 CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
BDBM50052180 COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
BDBM50055976 C[N+]12CCC(CC1)[C@H](C2)OC(=O)[C@@](O)(C1CCCCC1)c1ccccc1 |wU:12.14,wD:12.13,7.10,TLB:9:7:2.3:6.5,(13.94,-4.53,;13.94,-2.99,;14.71,-1.66,;13.24,-1.26,;14.01,.06,;15.34,-.72,;15.34,-2.26,;12.68,-.71,;12.68,-2.25,;11.35,.06,;10.02,-.71,;10.02,-2.26,;8.66,.09,;9.46,1.42,;7.33,.86,;6,.09,;4.67,.86,;4.67,2.4,;6,3.17,;7.33,2.4,;7.89,-1.27,;6.35,-1.27,;5.58,-2.6,;6.35,-3.94,;7.89,-3.95,;8.66,-2.62,)|
BDBM50056101 Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1 |t:11|
BDBM50055978 C[N+]1(C)CCC(CC1)OC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
BDBM50062447 CN1CCN(CC1)c1ccc(nn1)-c1ccccc1
BDBM50062449 CN1CCN(CC1)c1nncc2ccccc12
BDBM50062451 CN1CCN(CC1)c1cc(cnn1)-c1ccccc1
BDBM50062598 OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1
BDBM50062450 CN1CCN(CC1)c1nnc(-c2ccccc2)c2ccccc12
BDBM50062614 CN(C)CCOC(c1ccccc1)c1ccccc1C
BDBM50065223 COc1cccc(c1)C#CCO\N=C1/CN2CCC1C2
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|
BDBM50064171 C(N1CCC2(CC1)CCc1ccccc1O2)c1ccccc1
BDBM50064172 C(N1CCC2(CC1)CCc1ccccc1S2)c1ccccc1
BDBM50064173 O=S1(=O)c2ccccc2CCC11CCN(Cc2ccccc2)CC1
BDBM50064175 O=S1c2ccccc2CCC11CCN(Cc2ccccc2)CC1
BDBM50064176 COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
BDBM50064187 C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCCC1 |TLB:16:15:1:10.4.3|
BDBM50064188 C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCOCC1 |TLB:16:15:1:10.4.3|
BDBM50064189 C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)C |TLB:16:15:1:10.4.3|
BDBM50064190 CCN(CC)CCN1CC[C@]2(C)[C@H](C)[C@@H]1Cc1ccc(O)cc21 |TLB:6:7:12:22.16.15|
BDBM50064191 C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCC1 |TLB:16:15:1:10.4.3|
BDBM50064193 C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCC1 |TLB:16:15:1:10.4.3|
BDBM50064194 C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNC1CCCCC1 |TLB:16:15:1:10.4.3|
BDBM50069447 CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1
BDBM50073444 Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1
BDBM50072215 CN1CCC=C(C1)c1nsnc1OCC#Cc1ccccc1 |c:4|
BDBM50071173 C[C@H]1OC(=O)C2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@H](C)N3C)C12
BDBM50076089 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
BDBM50079527 CN(C)CC\C=C1\c2ccccc2COc2ccccc12
BDBM50082333 O=C(CSCC1CCCN2CCCCC12)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50082334 O=C(CNCC1CCCN2CCCCC12)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50082335 O=C1Nc2cccnc2N(C(=S)CC2CCCN3CCCC[C@@H]23)c2ccccc12
BDBM50082336 Cc1cc(ccc1NC(=O)CC1CCCN2CCCC[C@H]12)C(=O)c1ccccc1
BDBM50082338 O=C(CC1CCCN2CCCCC12)N1c2ccccc2NC(=O)c2cccnc12
BDBM50084051 CN1C2CCC1C=C(C2)c1ccc(Cl)nc1 |c:7,THB:9:7:1:4.3|
BDBM50084054 CN1CCC=C(C1)c1ccc(Cl)nc1 |c:4|
BDBM50094703 Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
BDBM50094670 CCCN(CCC)C1Cc2c[nH]c3ccc(C(C)=O)c(C1)c23
BDBM50095890 OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
BDBM50109647 NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
BDBM50115644 CN1CCN2C(C1)c1ccccc1Cc1cccnc21
BDBM50121120 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1N
BDBM50121121 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(Cl)c1N
BDBM50121122 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(O[C@H](C)[C@@H](C)O1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1C
BDBM50121123 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1Cl
BDBM50121124 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1C
BDBM50121137 COc1ccc(cc1)S(=O)c1ccc(cc1)C1(O[C@H](C)[C@@H](C)O1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1C
BDBM50121138 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(F)c1N
BDBM50121139 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cc(N)ccc1Cl
BDBM50121140 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(SCCS1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1C
BDBM50121141 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1F
BDBM50121142 CNc1ccccc1C(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
BDBM50121143 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1Br
BDBM50121144 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(N)c1
BDBM50121125 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cc(F)ccc1N
BDBM50121126 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(F)cc1N
BDBM50121127 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(N)c1Cl
BDBM50121128 COc1ccc(cc1)S(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1C
BDBM50121129 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
BDBM50121130 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(C)c1N
BDBM50121131 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(Cl)c1C
BDBM50121132 Cc1ccccc1C(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
BDBM50121133 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1c(Cl)cccc1Cl
BDBM50121134 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(N)c1C
BDBM50121135 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1OC
BDBM50121136 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(C)c1C
BDBM50122872 COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(N)c2CCOc12
BDBM50133817 CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
BDBM50149891 CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
BDBM50151858 CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
BDBM50160807 CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CCCCCCc2n1
BDBM50165008 CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C
BDBM50165009 Cc1ccc(OCc2ccccc2)c(c1)C(CCN1C[C@@H]2C[C@@H]2C1)c1ccccc1
BDBM50165010 OC(C1CCCCC1)(C(=O)OCC#CCN1CC2CC2C1)c1ccccc1
BDBM50165011 CC1[C@@H]2C[C@@H]2CN1CCC(c1ccccc1)c1cc(C)ccc1OCc1ccccc1
BDBM50165012 OC(C(=O)OCC#CCN1CC2CC2C1)(c1ccccc1)c1ccccc1
BDBM50165013 OC(C(=O)NCC#CCN1CC2CC2C1)(c1ccc(F)cc1)c1ccc(F)cc1
BDBM50165014 COc1ccc(cc1)C(O)(C1CCCC1)C(=O)OCC#CCN1CC2CC2C1
BDBM50165015 Cc1ccc(OCc2ccccc2)c(c1)C(CCN1C[C@@]2(C)C[C@@]2(C)C1)c1ccccc1
BDBM50165016 CC1[C@@H]2C[C@@H]2CN1CCC(c1ccccc1)c1cc(C)ccc1O
BDBM50165017 OC(C1CCCC1)(C(=O)OCC#CCN1CC2CC2C1)c1ccccc1
BDBM50165018 Cc1ccc(O)c(c1)C(CCN1C[C@@H]2C[C@@H]2C1)c1ccccc1
BDBM50165019 CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
BDBM50165020 OC(C(=O)OCC#CCN1CC2CC2C1)(c1ccc(F)cc1)c1ccc(F)cc1
BDBM50165021 Cc1ccc(O)c(c1)C(CCN1C[C@@]2(C)C[C@@]2(C)C1)c1ccccc1
BDBM50165022 Cc1ccc(O)c(c1)C(CCN1C[C@H]2C[C@@]2(C)C1)c1ccccc1
BDBM50165023 OC(C1CCCCC1)(C(=O)NCC#CCN1CC2CC2C1)c1ccccc1
BDBM50165024 OC(C(=O)NCC#CCN1CC2CC2C1)(c1ccccc1)c1ccccc1
BDBM50175566 O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1 |wD:3.2,(-1.26,-.59,;-1.28,.95,;.05,1.75,;1.39,1,;1.41,-.55,;2.76,-1.3,;3.43,-.15,;2,.51,;2.7,1.8,;4.06,1.05,;4.08,-.5,;-2.53,1.7,;-2.59,3.25,;-3.95,3.97,;-5.25,3.15,;-6.55,3.86,;-7.82,3.11,;-7.8,1.61,;-6.49,.89,;-5.19,1.61,;-3.83,.88,;-3.79,-.66,;-2.43,-1.39,;-2.38,-2.93,;-3.69,-3.75,;-5.06,-3.02,;-5.1,-1.48,)|
BDBM50175567 O=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C1c1ccccc1 |wD:3.2,TLB:2:3:7.6:9.10,(17.05,5.78,;16.28,4.44,;17.05,3.1,;18.6,3.1,;19.37,1.77,;20.91,1.77,;20.93,3.09,;19.37,2.96,;19.36,4.43,;20.9,4.43,;21.68,3.1,;14.74,4.43,;13.83,5.67,;12.37,5.21,;11.04,5.98,;9.69,5.21,;9.69,3.66,;11.04,2.89,;12.37,3.66,;13.83,3.18,;14.15,1.68,;15.63,1.21,;15.95,-.29,;14.81,-1.34,;13.35,-.85,;13.02,.65,)|
BDBM50175568 O=C(O[C@H]1CN2CCC1CC2)N1CC(c2ccccc2)c2ccccc2C1 |wD:3.2,(7.93,-6.34,;7.95,-4.79,;9.3,-4.04,;10.64,-4.84,;10.61,-6.41,;11.93,-7.19,;13.28,-6.45,;13.31,-4.9,;11.98,-4.09,;11.22,-5.37,;12.63,-6.08,;6.63,-4.01,;6.65,-2.51,;5.36,-1.74,;5.38,-.2,;6.74,.56,;6.77,2.1,;5.44,2.9,;4.08,2.15,;4.06,.6,;4.06,-2.47,;2.78,-1.71,;1.48,-2.44,;1.44,-3.93,;2.73,-4.69,;4.04,-3.97,;5.31,-4.74,)|
BDBM50175569 O=C(O[C@H]1CN2CCC1CC2)C1CCc2ccccc2N1c1ccccc1 |wD:3.2,(13.54,-1.45,;13.56,.09,;14.91,.84,;16.24,.05,;16.21,-1.51,;17.53,-2.3,;18.24,-1.18,;16.84,-.48,;17.59,.8,;18.91,-.01,;18.89,-1.56,;12.23,.88,;12.25,2.38,;10.97,3.16,;9.67,2.43,;8.4,3.18,;7.09,2.45,;7.06,.98,;8.35,.2,;9.65,.93,;10.93,.16,;10.9,-1.38,;12.23,-2.17,;12.2,-3.71,;10.84,-4.48,;9.52,-3.68,;9.54,-2.13,)|
BDBM50175570 O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1 |wD:3.2,(1.1,-.87,;1.08,.67,;2.4,1.47,;3.75,.72,;3.75,-.83,;5.11,-1.58,;5.78,-.43,;4.36,.23,;5.06,1.51,;6.42,.76,;6.44,-.78,;-.18,1.42,;-.23,2.96,;-1.58,3.69,;-2.89,2.87,;-4.19,3.58,;-5.47,2.82,;-5.45,1.33,;-4.13,.61,;-2.83,1.33,;-1.47,.6,;-1.54,-.89,;-.18,-1.62,;-.16,-3.17,;-1.47,-3.98,;-2.83,-3.21,;-2.86,-1.69,)|
BDBM50175572 O[C@H]1CN(C(c2ccccc2)c2ccccc12)C(=O)O[C@H]1CN2CCC1CC2 |wU:1.0,wD:20.22,(-4.36,3.2,;-4.32,1.66,;-2.96,.93,;-2.91,-.61,;-4.21,-1.42,;-4.17,-2.97,;-5.48,-3.78,;-5.44,-5.32,;-4.07,-6.05,;-2.77,-5.23,;-2.82,-3.69,;-5.57,-.71,;-6.86,-1.41,;-8.16,-.7,;-8.18,.79,;-6.92,1.56,;-5.61,.83,;-1.67,-1.35,;-1.65,-2.89,;-.34,-.56,;1,-1.31,;1.01,-2.85,;2.36,-3.6,;3.69,-2.81,;3.66,-1.27,;2.31,-.51,;1.61,-1.8,;3.02,-2.46,)|
BDBM50175573 OC1CN(C(c2ccccc2)c2ccccc12)C(=O)O[C@H]1CN2CCC1CC2 |wD:20.22,(-3.78,2.38,;-3.73,.84,;-2.38,.11,;-2.33,-1.43,;-3.63,-2.24,;-3.59,-3.79,;-4.9,-4.6,;-4.85,-6.14,;-3.49,-6.87,;-2.19,-6.05,;-2.23,-4.51,;-4.98,-1.52,;-6.28,-2.22,;-7.57,-1.52,;-7.6,-.03,;-6.34,.74,;-5.03,.02,;-1.09,-2.17,;-1.07,-3.71,;.24,-1.38,;1.59,-2.12,;1.59,-3.67,;2.95,-4.42,;4.27,-3.62,;4.25,-2.08,;2.89,-1.33,;2.19,-2.62,;3.6,-3.27,)|
BDBM50175574 O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1ccsc1 |wD:3.2,(.51,-2.2,;.49,-.66,;1.8,.13,;3.16,-.61,;3.17,-2.17,;4.51,-2.92,;5.18,-1.77,;3.76,-1.12,;4.46,.18,;5.82,-.58,;5.84,-2.12,;-.76,.07,;-.81,1.61,;-2.16,2.35,;-3.47,1.52,;-4.76,2.23,;-6.03,1.47,;-6.01,-.01,;-4.7,-.73,;-3.41,-.02,;-2.05,-.73,;-2.01,-2.27,;-3.24,-3.22,;-2.7,-4.67,;-1.16,-4.6,;-.74,-3.13,)|
BDBM50175575 O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1 |wD:3.2,(-1.66,-4.44,;-1.68,-2.9,;-.37,-2.1,;.99,-2.85,;1,-4.4,;2.34,-5.15,;3.01,-4,;1.6,-3.35,;2.3,-2.06,;3.65,-2.81,;3.68,-4.35,;-2.94,-2.16,;-2.98,-.62,;-4.34,.12,;-5.64,-.71,;-6.94,.02,;-8.21,-.76,;-8.19,-2.24,;-6.88,-2.95,;-5.58,-2.25,;-4.23,-2.97,;-4.18,-4.49,;-5.41,-5.45,;-4.87,-6.9,;-3.33,-6.84,;-2.91,-5.36,)|
BDBM50175578 O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1 |wD:3.2,(-1.07,-1.94,;-1.1,-.4,;.22,.4,;1.57,-.35,;1.59,-1.9,;2.92,-2.64,;3.59,-1.5,;2.18,-.85,;2.88,.44,;4.23,-.31,;4.25,-1.85,;-2.35,.34,;-2.39,1.88,;-3.75,2.61,;-5.05,1.79,;-6.34,2.51,;-7.62,1.74,;-7.6,.26,;-6.29,-.45,;-4.99,.25,;-3.64,-.47,;-3.59,-2.01,;-4.91,-2.82,;-4.85,-4.35,;-6.16,-5.16,;-7.53,-4.44,;-7.57,-2.9,;-6.27,-2.08,)|
BDBM50175581 O=C(NC(c1ccccc1)c1ccccc1)OC1CN2CCC1CC2 |(1.67,-1.57,;1.69,-.03,;.37,.76,;-.93,.04,;-2.2,.81,;-2.19,2.29,;-3.45,3.05,;-4.76,2.33,;-4.78,.84,;-3.5,.09,;-.95,-1.5,;-2.31,-2.25,;-2.33,-3.79,;-1,-4.59,;.35,-3.83,;.36,-2.29,;3.05,.72,;4.37,-.08,;4.33,-1.62,;5.66,-2.41,;6.36,-1.29,;4.96,-.59,;5.71,.67,;7.03,-.12,;6.99,-1.67,)|
BDBM50176065 C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
BDBM50218043 OC(C1CCCC1)(C(=O)N[C@@H]1[C@H]2CN(CCc3ccccc3)C[C@@H]12)c1ccccc1 |w:1.0|
BDBM50218044 Cc1ccc(CCN2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)C(O)(C2CCCC2)c2ccccc2)cc1C |w:16.18|
BDBM50218045 CC(N1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(O)(C1CCCCC1)c1ccccc1)c1ccccc1 |w:11.13,1.0|
BDBM50218046 [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#7]-1-[#6]-[#6@H]-2-[#6@@H](-[#6]-1)-[#6@@H]-2-[#7]-[#6](=O)C([#8])([#6]-1-[#6]-[#6]-[#6]-[#6]-1)c1ccccc1 |w:15.17|
BDBM50218047 OC(C1CCCC1)(C(=O)N[C@@H]1[C@H]2CN(Cc3ccc4ccccc4c3)C[C@@H]12)c1ccccc1 |w:1.0|
BDBM50218048 [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#7]-1-[#6]-[#6@H]-2-[#6@@H](-[#6]-1)-[#6@@H]-2-[#7]-[#6](=O)[C@]([#8])([#6]-1-[#6]-[#6]-[#6]-[#6]-1)c1ccccc1
BDBM50218049 OC(C1CCCC1)(C(=O)N[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]12)c1ccccc1 |w:1.0|
BDBM50218050 CC(N1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(O)(C1CCCC1)c1ccccc1)c1ccc(C)cc1 |w:11.13,1.0|
BDBM50218051 [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#7]-1-[#6]-[#6@H]-2-[#6@@H](-[#6]-1)-[#6@@H]-2-[#7]-[#6](=O)[C@@]([#8])([#6]-1-[#6]-[#6]-[#6]-[#6]-1)c1ccccc1
BDBM50218052 OC(C1CCCCC1)(C(=O)N[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]12)c1ccccc1 |w:1.0|
BDBM50218053 CC(N1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(O)(C1CCCCCC1)c1ccccc1)c1ccccc1 |w:11.13,1.0|
BDBM50218055 CC(N1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(O)(C1CCCC1)c1ccccc1)c1ccccc1 |w:11.13,1.0|
BDBM50218056 COC(=O)c1ccc(CCN2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)C(O)(C2CCCC2)c2ccccc2)cc1 |w:19.21|
BDBM50218057 O[C@@](C1CCCC1)(C(=O)N[C@@H]1[C@H]2CN(CCc3ccc4OCOc4c3)C[C@@H]12)c1ccccc1
BDBM50218058 OC(C1CCCC1)(C(=O)N[C@@H]1[C@H]2CN(CCc3ccc4OCOc4c3)C[C@@H]12)c1ccccc1 |w:1.0|
BDBM50218059 OC(C1CCCC1)(C(=O)N[C@@H]1[C@H]2CN(CCc3ccc(Cl)cc3)C[C@@H]12)c1ccccc1 |w:1.0|
BDBM50218060 OC(C(=O)N[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]12)c1ccccc1 |w:1.0|
BDBM50218061 OC(C1CCCCCC1)(C(=O)N[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]12)c1ccccc1 |w:1.0|
BDBM50218062 OC(C1CCCC1)(C(=O)N[C@@H]1[C@H]2CN(Cc3cccs3)C[C@@H]12)c1ccccc1 |w:1.0|
BDBM50223182 O=C1CCON1CC#CCN1CCCC1
BDBM50241132 C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
BDBM50240680 OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1 |c:17|
BDBM50231845 CCN1CCN(CC1)c1ccc(NC(=O)CCC2CCCC2)cc1Cl
BDBM50231856 CCN1CCN(CC1)c1ccc(NC(=O)c2ccccc2)cc1Cl
BDBM50252513 Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
BDBM50263887 Cc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50258723 FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
BDBM50258656 COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc23)cc1
BDBM50258439 Brc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
BDBM50280521 C[C@@H]1OC(=O)C[C@H]1C\C=C\[C@H]1CCCCN1C
BDBM50280522 CC(CN=O)CC#CCN(C)C
BDBM50280523 CC(CC#CCN1CCCC1)C(C)=O
BDBM50280524 CC(CN=O)CC#CCN1CCCC1
BDBM50280529 CN(C)CC#CCCC(C)=O
BDBM50280621 Cc1scc2c1N(C(=O)CN1CCN(CCCCCCCCCCN)CC1)c1ccccc1NC2=O
BDBM50284961 C[C@@H]1OC2(CC1=O)CCN(C)CC2
BDBM50284962 C[C@H]1OC2(CC1=O)CCN(C)CC2
BDBM50284319 C[C@@H]1OC[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
BDBM50284320 C[C@H](O)[C@H]1[C@@H](CO)C[C@H]2CCCC[C@@H]2[C@H]1\C=C\[C@H]1CCC[C@H](C)N1C
BDBM50284321 C[C@H](OC(C)=O)[C@H]1[C@@H](COC(C)=O)C[C@H]2CCCC[C@@H]2[C@H]1\C=C\[C@H]1CCC[C@H](C)N1C
BDBM50284322 C[C@@H]1O[C@H](OC(C)=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
BDBM50284323 C[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
BDBM50284324 C[C@@H]1O[C@H](O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
BDBM50291591 CCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1CCc1ccccc21
BDBM50291592 CCN(CC)CC#CCN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1
BDBM50291593 O=C1CC2(CCc3ccccc23)C(=O)N1CC#CCN1CCCC1
BDBM50291594 CCN(CC)CC#CCN1C(=O)CC(C1=O)c1ccccc1
BDBM50291595 CC(C)N(CC#CCN1C(=O)CC2(C1=O)c1ccccc1-c1ccccc21)C(C)C
BDBM50291596 CCN(CC)CC#CCN1C(=O)CC(C1=O)(c1ccccc1)c1ccccc1
BDBM50291597 CCN(CC)CC#CCN1C(=O)NC2(CCc3ccccc23)C1=O
BDBM50291598 CCN(CC)CC#CCN1C(=O)c2ccccc2C1=O
BDBM50291599 CCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1-c1ccccc21
BDBM50291600 O=C1NC(C(=O)N1CC#CCN1CCCC1)(c1ccccc1)c1ccccc1
BDBM50291601 CC(C)N(CC#CCN1C(=O)CC(C1=O)(c1ccccc1)c1ccccc1)C(C)C
BDBM50291602 CCN(CC)CC#CCN1C(=O)CC2(CCc3ccccc23)C1=O
BDBM50291550 C(OC1=NOCC1)C#CCN1CCCC1 |t:2|
BDBM50291551 C[N+](C)(C)CC#CCN1OCCC1=O
BDBM50291552 CN(C)CC#CCN1OCCC1=O
BDBM50289986 COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(CC13)C2 |THB:17:16:13:18.19.21,15:16:19:13.14.21|
BDBM50281902 [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#6]\[#6]=[#6]-1\c2ccccc2-[#6]-c2ccccc-12
BDBM50281903 CN1CCCC[C@H]1\C=C\C1c2ccccc2Cc2ccccc12
BDBM50281904 CN1CCCCC1C\C=C\C1c2ccccc2Cc2ccccc12
BDBM50281905 [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6]-[#6]\[#6]=[#6]-1\c2ccccc2-[#6]-c2ccccc-12
BDBM50281906 CN1CCCCC1\C=C\C1C2C=CC=CC2Oc2ccccc12 |c:12,14|
BDBM50281907 [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6@H]-1-[#6]\[#6]=[#6]-1\c2ccccc2-[#6]-c2ccccc-12
BDBM50281908 CN1CCCCC1\C=C\c1c2ccccc2cc2ccccc12
BDBM50281909 CN1CCCC[C@@H]1\C=C\C1c2ccccc2Cc2ccccc12
BDBM50275262 CC(CCOC(=O)N(C)C)N(C)C
BDBM50296345 C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
BDBM50296314 O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc12 |r,wD:3.2,(-1.78,.66,;-3.13,-.09,;-3.15,-1.63,;-1.81,-2.4,;-1.81,-3.94,;-.48,-4.7,;.85,-3.94,;.85,-2.4,;-.48,-1.62,;-.06,-2.86,;-1.11,-3.21,;-4.45,.7,;-5.79,-.04,;-5.82,-1.58,;-7.17,-2.33,;-8.5,-1.53,;-8.47,.02,;-7.11,.76,;-7.09,2.3,;-5.74,3.04,;-5.72,4.57,;-4.38,5.32,;-3.05,4.53,;-3.07,2.99,;-4.42,2.25,)|
BDBM50311786 CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
BDBM50344285 O=C(Nc1ccccc1-c1ccccc1)OC12CCN(CC1)CC2
BDBM50356966 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccccc1C |r|
BDBM50356968 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccc(F)cc1C |r|
BDBM50356969 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccccc1 |r|
BDBM50356970 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1cccc(F)c1 |r|
BDBM50356971 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1cccc(OC)c1 |r|
BDBM50356972 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccccc1Cl |r|
BDBM50356973 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)C1CCCC1 |r|
BDBM50356974 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccc(F)c(F)c1 |r|
BDBM50356975 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccc(C)cc1 |r|
BDBM50356976 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)C1CCCCC1 |r|
BDBM50356977 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1cccs1 |r|
BDBM50356978 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccc(OC)cc1 |r|
BDBM50373832 CCN1CCN(CC1)c1ccc(NC(=O)COc2ccccc2)cc1Cl
BDBM50373833 CCN1CCN(CC1)c1ccc(NC(=O)CC(C)(C)C)cc1Cl
BDBM50373834 CCN1CCN(CC1)c1ccc(NC(=O)CCc2ccccc2)cc1Cl
BDBM50373835 CCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1
BDBM50373836 CCN1CCN(CC1)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1Cl
BDBM50373837 CCN1CCN(CC1)c1ccc(NC(=O)C2CCCCC2)cc1Cl
BDBM50373838 CCN1CCN(CC1)c1ccc(NC(=O)COCc2ccccc2)cc1Cl
BDBM50373839 CCN1CCN(CC1)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1Cl
BDBM50373840 CCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1
BDBM50371225 O[C@](C1CCCC1)(C(=O)N[C@@H]1[C@H]2CN(CCCc3ccccc3)C[C@@H]12)c1ccccc1 |r,@:2,13|
BDBM50366775 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c1ccccc1)c1ccccc1 |r|
BDBM50366613 COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 |r,THB:17:16:5.18.6:8|
BDBM50367741 O=C(O[C@@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc12 |r,wU:3.2,TLB:2:3:7.6:9.10,(5.68,-6.55,;5.7,-5.33,;7.04,-4.57,;8.59,-4.57,;8.54,-5.86,;9.9,-4.81,;8.96,-3.17,;10.01,-2.65,;9.93,-3.78,;11.26,-4.56,;11.3,-5.75,;4.37,-4.56,;3.61,-5.89,;4.37,-7.23,;3.62,-8.56,;2.07,-8.57,;1.3,-7.23,;2.07,-5.91,;1.27,-4.57,;2.05,-3.22,;1.27,-1.9,;2.02,-.55,;3.57,-.55,;4.35,-1.88,;3.6,-3.22,)|
BDBM50367742 OC(C(=O)O[C@@H]1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |r,wD:5.4,(5.41,-4.43,;4.65,-5.78,;6.2,-5.78,;6.97,-7.12,;6.97,-4.45,;8.52,-4.1,;8.52,-2.56,;9.86,-1.78,;11.19,-2.56,;11.19,-4.1,;9.86,-4.88,;9.09,-3.78,;9.09,-2.9,;3.1,-5.81,;2.36,-7.19,;.82,-7.2,;.01,-5.88,;.78,-4.52,;2.32,-4.49,;4.65,-7.23,;3.39,-7.96,;3.38,-9.41,;4.64,-10.15,;5.91,-9.42,;5.91,-7.97,)|
BDBM50368046 CN(CC#CCN1CCCC1)C(=O)CCCCCCN
BDBM50368047 CN(CC#CCN1CCCC1)C(=O)CCCCCCCN
BDBM50368048 CN(CC#CCN1CCCC1)C(=O)CCCCCCNC(=O)OC(C)(C)C
BDBM50369230 C[N+]12CCC(CC1)[C@H](C2)OC(=O)C(O)(c1ccccc1)c1ccccc1 |wU:7.10,THB:9:7:2.3:6.5,(-1.62,-6.55,;-1.6,-5.01,;-3.17,-5.68,;-3.37,-4.27,;-1.87,-3.61,;-1.8,-1.94,;-1.34,-3.07,;-.49,-4.23,;-.2,-5.66,;.72,-3.27,;.49,-1.75,;-.95,-1.19,;1.69,-.79,;.73,.42,;2.9,.17,;2.67,1.69,;3.87,2.65,;5.3,2.09,;5.53,.57,;4.33,-.39,;2.65,-1.99,;4.17,-1.76,;5.13,-2.97,;4.57,-4.4,;3.05,-4.63,;2.09,-3.43,)|
BDBM50368049 CN(CC#CCN1CCCC1)C(=O)CCCCCCCNC(=O)OC(C)(C)C
BDBM50368882 CC1C2Cc3ccc(O)cc3C1CCN2CC=C |TLB:0:1:10.4.3:14.12.13,15:14:1:10.4.3,THB:9:10:1:14.12.13|
BDBM50369356 C(Oc1cccc2C=C(CN3CCOCC3)COc12)[C@H]1CNCCO1 |r,t:7|
BDBM50367705 COC(=O)C1=CCC[S+](C)C1 |t:4|
BDBM50367706 CCOC(=O)C1=CCC[S+](C)C1 |t:5|
BDBM50370682 [H]C12CCN(CC1)C[C@@H]2OC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1 |wD:8.10,21.25,TLB:9:8:2.3:6.5,(23.54,-9.18,;23.57,-7.64,;22.04,-8.3,;21.84,-6.92,;23.31,-6.28,;23.38,-4.63,;23.82,-5.74,;24.65,-6.88,;24.94,-8.28,;24.93,-9.81,;23.59,-10.56,;22.26,-9.79,;23.59,-12.1,;24.92,-12.9,;24.88,-14.45,;23.53,-15.19,;23.52,-16.72,;22.17,-17.47,;20.85,-16.68,;20.87,-15.14,;22.21,-14.39,;22.23,-12.84,;20.91,-12.06,;19.57,-12.81,;18.25,-12.02,;18.28,-10.47,;19.62,-9.73,;20.94,-10.52,)|
BDBM50370683 O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1 |r,wD:20.24,3.2,THB:2:3:7.6:9.10,(-1.33,3.85,;-1.33,2.31,;-2.67,1.54,;-4,2.31,;-4.18,3.72,;-5.76,3.08,;-7.14,3.75,;-6.88,2.32,;-5.51,1.68,;-5.61,0,;-6.05,1.14,;,1.54,;;1.33,-.77,;2.67,,;4,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;1.33,2.31,;1.33,3.85,;2.67,4.62,;2.67,6.16,;1.33,6.93,;,6.16,;,4.62,)|
BDBM50368148 CN1CC2CC1CC(C2)OC(C)=O |THB:9:7:1.2:4,0:1:4:6.7.8|
BDBM50368149 CC(N1C[C@H]2C[C@@H]1C[C@@H](C2)OC(C)=O)c1ccccc1 |r,TLB:1:2:5:7.8.9,10:8:2.3:5|
BDBM50368150 CN1CC2CC1CC(C2)OC(=O)C(c1ccccc1)c1ccccc1 |THB:9:7:1.2:4,0:1:4:6.7.8|
BDBM50368151 CC(C(=O)OC1CC2CC(C1)N(Cc1ccccc1)C2)(c1ccccc1)c1ccccc1 |TLB:4:5:11.19:8,THB:12:11:8:10.5.6|
BDBM50368152 CN1CC2CC1CC(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1 |THB:9:7:1.2:4,0:1:4:6.7.8|
BDBM50407222 CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50407329 CN1CCC=C(C1)c1nsnc1SCCF |c:4|
BDBM50407330 CN1CCC=C(C1)c1nsnc1SCCCF |c:4|
BDBM50407331 CN1CCC=C(C1)c1nsnc1SCCCCCF |c:4|
BDBM50406547 O=C(CN1CCNCC1)N1c2ncccc2NC(=O)c2cccnc12
BDBM50408525 CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc12)CC(=O)N1c2ccccc2NC(=O)c2cccnc12)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc12
BDBM50408527 CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc12)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc12
BDBM50408529 CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc12)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc12
BDBM50408530 CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2ccccc12)CC(=O)N1c2ccccc2NC(=O)c2ccccc12)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc12
BDBM50408532 CN(CCCCCCCCN(C)C(=O)CCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc12)C(=O)CCCCCN
BDBM50408533 CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc12)CC(=O)N1c2ccccc2NC(=O)c2cccnc12)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc12)CC(=O)N1c2ccccc2NC(=O)c2cccnc12
BDBM50408535 CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50408539 CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50408540 CN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12)C(=O)CCCCCN
BDBM50405717 C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |wU:1.1,wD:1.2,6.5,THB:5:6:10.9:12.13,(-.9,-11.74,;-.13,-10.4,;.64,-9.06,;1.2,-11.18,;1.2,-12.72,;2.53,-10.4,;4.08,-10.4,;4.03,-11.69,;5.38,-10.64,;6.78,-11.57,;6.74,-10.39,;5.41,-9.62,;5.49,-8.49,;4.44,-9.01,;-1.47,-9.63,;-2.81,-10.4,;-4.14,-9.63,;-4.14,-8.07,;-2.81,-7.3,;-1.47,-8.07,)|
BDBM50405718 C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 |wU:1.2,6.5,wD:1.1,THB:5:6:10.9:12.13,(-.9,-11.74,;-.13,-10.4,;.64,-9.06,;1.2,-11.18,;1.2,-12.72,;2.53,-10.4,;4.08,-10.4,;4.03,-11.69,;5.38,-10.64,;6.78,-11.57,;6.74,-10.39,;5.41,-9.62,;5.49,-8.49,;4.44,-9.01,;-1.47,-9.63,;-2.81,-10.4,;-4.14,-9.63,;-4.14,-8.07,;-2.81,-7.3,;-1.47,-8.07,)|
BDBM50405719 C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 |wU:6.5,1.1,wD:1.2,THB:5:6:10.9:12.13,(-.9,-11.74,;-.13,-10.4,;.64,-9.06,;1.2,-11.18,;1.2,-12.72,;2.53,-10.4,;4.08,-10.4,;4.03,-11.69,;5.38,-10.64,;6.78,-11.57,;6.74,-10.39,;5.41,-9.62,;5.49,-8.49,;4.44,-9.01,;-1.47,-9.63,;-2.81,-10.4,;-4.14,-9.63,;-4.14,-8.07,;-2.81,-7.3,;-1.47,-8.07,)|
BDBM50405720 C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |wU:1.2,wD:6.5,1.1,THB:5:6:10.9:12.13,(-.9,-11.74,;-.13,-10.4,;.64,-9.06,;1.2,-11.18,;1.2,-12.72,;2.53,-10.4,;4.08,-10.4,;4.03,-11.69,;5.38,-10.64,;6.78,-11.57,;6.74,-10.39,;5.41,-9.62,;5.49,-8.49,;4.44,-9.01,;-1.47,-9.63,;-2.81,-10.4,;-4.14,-9.63,;-4.14,-8.07,;-2.81,-7.3,;-1.47,-8.07,)|
BDBM50403996 C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@H]12
BDBM50403997 C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\[C@@H]3CCC[C@@H](C)N3C)[C@H]12
BDBM50403998 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@@H](C)N3C)[C@@H]12
BDBM50404003 C[C@H]1CCC[C@H](\C=C\[C@@H]2[C@H]3COC(=O)[C@H]3C[C@H]3CCCC[C@H]23)N1C
BDBM50404004 C[C@H]1CCC[C@H](\C=C\[C@H]2[C@H]3COC(=O)[C@H]3C[C@H]3CCCC[C@H]23)N1C
BDBM50403547 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
BDBM50403484 C[N+]1(C)CCC2(CC1)OC(=O)C(O2)(c1ccccc1)c1ccccc1
BDBM50403485 C[N+]1(C)C2CCC1CC1(C2)OC(=O)C(O1)(c1ccccc1)c1ccccc1 |TLB:14:8:1:4.5,THB:10:8:1:4.5|
BDBM50427124 CN1[C@@H]2C[C@@H](OC(C)=O)[C@@H]1C[C@H](C2)OC(=O)Cc1ccccc1 |r,TLB:5:4:1:11.10.12,THB:13:11:1:4.3|
BDBM50427125 CN1[C@@H]2C[C@H](OC(C)=O)[C@@H]1C[C@@H](C2)OC(=O)Cc1ccccc1 |r,TLB:5:4:1:11.12.10,THB:13:11:1:3.4|
BDBM50427126 CN1[C@@H]2C[C@@H](OC(C)=O)[C@@H]1C[C@H](C2)OC(=O)c1ccccc1[N+]([O-])=O |r,TLB:5:4:1:11.10.12,THB:13:11:1:4.3|
BDBM50427127 CN1[C@@H]2C[C@H](OC(C)=O)[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1[N+]([O-])=O |r,TLB:5:4:1:11.12.10,THB:13:11:1:3.4|
BDBM50427128 CN1[C@@H]2C[C@@H](OC(C)=O)[C@@H]1C[C@H](C2)OC(=O)c1ccccc1Cl |r,TLB:5:4:1:11.10.12,THB:13:11:1:4.3|
BDBM50427129 CN1[C@@H]2C[C@H](OC(C)=O)[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1Cl |r,TLB:5:4:1:11.12.10,THB:13:11:1:3.4|
BDBM50427130 CN1[C@@H]2C[C@@H](OC(C)=O)[C@@H]1C[C@H](C2)OC(=O)c1ccccc1 |r,TLB:5:4:1:11.10.12,THB:13:11:1:4.3|
BDBM50427131 CN1[C@@H]2C[C@H](OC(C)=O)[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1 |r,TLB:5:4:1:11.12.10,THB:13:11:1:3.4|
BDBM50423968 Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
BDBM50423967 Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
BDBM50424114 Cc1ccccc1CN1CCC(CC1)N1CCC(C(F)C1)n1c2ccccc2[nH]c1=O
BDBM50424117 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccc(nc1)C(F)(F)F |r|
BDBM50424122 Cc1ccccc1CN1CCC(CC1)N1CC2CC(CC2C1)n1c2ccccc2[nH]c1=O
BDBM50021901 Cl.O=C(Nc1cscc1-c1ccccc1)OC12CCN(CC1)CC2
BDBM50021904 Cl.O=C(Nc1ccsc1-c1ccccc1)OC12CCN(CC1)CC2
BDBM50021907 Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@@H]1CN2CCC1CC2 |r,wU:16.16,(31.36,-12.32,;32.24,-6.16,;30.91,-6.93,;29.57,-6.15,;29.58,-4.61,;30.82,-3.72,;30.35,-2.26,;28.81,-2.25,;28.33,-3.72,;26.87,-4.18,;25.72,-3.15,;24.26,-3.63,;23.94,-5.14,;25.09,-6.17,;26.55,-5.68,;30.9,-8.47,;32.23,-9.24,;32.23,-10.77,;33.57,-11.55,;34.9,-10.78,;34.91,-9.23,;33.59,-8.46,;32.83,-9.8,;34.33,-10.2,)|
BDBM50021910 Cl.O=C(Nc1ncsc1-c1ccccc1)O[C@H]1CN2CCC1CC2 |r,wD:16.16,(29.91,-10.86,;32.24,-6.16,;30.91,-6.93,;29.57,-6.15,;29.58,-4.61,;30.82,-3.72,;30.35,-2.26,;28.81,-2.25,;28.33,-3.72,;26.87,-4.18,;25.72,-3.15,;24.26,-3.63,;23.94,-5.14,;25.09,-6.17,;26.55,-5.68,;30.9,-8.47,;32.23,-9.24,;32.23,-10.77,;33.57,-11.55,;34.9,-10.78,;34.91,-9.23,;33.59,-8.46,;32.83,-9.8,;34.33,-10.2,)|
BDBM50021919 [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ccsc1-c1ccccc1
BDBM50021935 [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ncsc1-c1ccc(F)cc1
BDBM50021938 [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ncsc1-c1cc(Cl)cc(Cl)c1
BDBM50021918 Cl.O=C(Nc1ncoc1-c1ccccc1)O[C@H]1CN2CCC1CC2 |r,wD:16.16,(29.91,-10.86,;32.24,-6.16,;30.91,-6.93,;29.57,-6.15,;29.58,-4.61,;30.82,-3.72,;30.35,-2.26,;28.81,-2.25,;28.33,-3.72,;26.87,-4.18,;25.72,-3.15,;24.26,-3.63,;23.94,-5.14,;25.09,-6.17,;26.55,-5.68,;30.9,-8.47,;32.23,-9.24,;32.23,-10.77,;33.57,-11.55,;34.9,-10.78,;34.91,-9.23,;33.59,-8.46,;32.83,-9.8,;34.33,-10.2,)|
BDBM50021892 [Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N+]2(C)C(C)C |TLB:10:8:22:4.3,23:22:8.7.9:4.3,THB:24:22:8.7.9:4.3|
BDBM50021893 O=C(Nc1sccc1-c1ccccc1)OC12CCN(CC1)CC2
BDBM50021905 Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@H]1CN2CCC1CC2 |r,wD:16.16,(41.69,-11.32,;44.26,-6.71,;42.92,-7.48,;41.59,-6.7,;41.6,-5.16,;42.84,-4.27,;42.37,-2.81,;40.83,-2.8,;40.35,-4.27,;38.89,-4.74,;37.74,-3.7,;36.28,-4.18,;35.96,-5.69,;37.11,-6.72,;38.57,-6.24,;42.92,-9.02,;44.25,-9.79,;44.25,-11.32,;45.58,-12.1,;46.92,-11.33,;46.92,-9.78,;45.61,-9.01,;44.85,-10.35,;46.34,-10.75,)|
BDBM50021909 O=C(Nc1ncsc1-c1ccccc1)OC12CCN(CC1)CC2
BDBM50021911 Cl.O=C(Nc1scnc1-c1ccccc1)O[C@H]1CN2CCC1CC2 |r,wD:16.16,(29.91,-10.86,;32.24,-6.16,;30.91,-6.93,;29.57,-6.15,;29.58,-4.61,;30.82,-3.72,;30.35,-2.26,;28.81,-2.25,;28.33,-3.72,;26.87,-4.18,;25.72,-3.15,;24.26,-3.63,;23.94,-5.14,;25.09,-6.17,;26.55,-5.68,;30.9,-8.47,;32.23,-9.24,;32.23,-10.77,;33.57,-11.55,;34.9,-10.78,;34.91,-9.23,;33.59,-8.46,;32.83,-9.8,;34.33,-10.2,)|
BDBM50021922 [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ncsc1-c1ccccc1
BDBM50021928 [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ncsc1-c1cccc(Cl)c1
BDBM50021936 [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ncsc1-c1cccc(c1)C(F)(F)F
BDBM50023229 CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2[nH]ncc2c1
BDBM50207517 Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)c(N)c2c1C
BDBM50207463 Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
BDBM50207516 Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
BDBM50213287 CN(CCCCCCCCN(C)CCCCCCN1CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1)CCCCCCN1CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
BDBM50213289 CN(CCCCCCCCN(C)CCCCCCN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1)CCCCCCN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1
BDBM50213288 CN(CCCCCCCCN(C)CCCCCCN1CCC2(CC1)OC(=O)C(O2)(c1ccccc1)c1ccccc1)CCCCCCN1CCC2(CC1)OC(=O)C(O2)(c1ccccc1)c1ccccc1
BDBM50231569 Cc1nccn1C[C@H]1CCc2c(C1=O)c1cccc3CCCn2c13