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3069 SMILES Strings for Muscarinic acetylcholine receptor M1

Compound NameSMILES String
BDBM50449644 [H][C@]1([#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)[C@@]([H])([#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6]1=O)[#6@@H](-[#6])-[#6]-[#6])-[#6](=O)-[#7]-1-[#6]-[#6@@H](-[#6]-c2ccccc-12)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])[#6@@H](-[#6])-[#6]-[#6]
BDBM50449646 C[C@H]1OC2(CCN(C)C2)CS1 |r|
BDBM50449645 C[C@H]1OC2(CS1)CN1CCC2CC1 |r,wD:1.0,(26.77,-12.75,;25.3,-13.54,;24.07,-12.62,;22.81,-13.51,;23.3,-15.01,;24.79,-15.01,;22.81,-11.93,;21.47,-11.16,;20.92,-12.45,;22.01,-13.12,;21.47,-14.28,;20.15,-13.51,;20.15,-11.98,)|
BDBM50449647 C[C@@H]1OCC2(CCN(C)C2)S1 |r|
BDBM7460 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
BDBM10759 CC(=O)OCC[N+](C)(C)C
BDBM16173 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
BDBM21398 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
BDBM21280 Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2[C@@]3(C)CCC(C3)C2(C)C)cc1 |r,TLB:21:22:28:26.25|
BDBM22913 NC(SCCCc1cnc[nH]1)=NCCc1ccc(I)cc1 |w:11.12|
BDBM22914 S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
BDBM22869 CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15|
BDBM22871 CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12 |t:8|
BDBM22873 CC(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1
BDBM22877 CN(C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1)c1nccc(=O)[nH]1
BDBM22794 O=C1N(Cc2ccccc2)c2ccccc2C1=O
BDBM22416 Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
BDBM25870 CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
BDBM50450532 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCCc1ccccc1 |r|
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,)|
BDBM26739 NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
BDBM27210 [H][C@@]1(C)N(C)C[C@]23CC[C@@]4([H])[C@@]([H])(CC=C5C[C@H](CC[C@]45C)N(C)C(=O)[C@H](NC)C(C)C)[C@]2([H])CC[C@]13[H] |r,t:14|
BDBM29525 Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
BDBM28347 C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)|
BDBM50450972 [H][C@]12CCCCN1CCC[C@H]2CN1Cc2nc3cccnc3n2-c2ccccc2C1=O
BDBM50451110 COc1ccc(cc1)[S@@+]([O-])c1ccc(cc1)C(C#N)N1CCN(CC1)C1CCCCC1 |r|
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
BDBM50451116 COc1ccc(cc1)[S@+]([O-])c1ccc(cc1)C(C#N)C1CCN(CC1)C1CCCCC1 |r|
BDBM50451109 COc1ccc(cc1)[S@@+]([O-])c1ccc(cc1)C(C#N)C1CCN(CC1)C1CCCCC1 |r|
BDBM50451111 COc1ccc(cc1)[S@@+]([O-])c1ccc(cc1)C(=O)C1CCN(CC1)C1CCCCC1 |r|
BDBM50451112 COc1ccc(cc1)[S@+]([O-])c1ccc(cc1)C(C#N)N1CCN(CC1)C1CCCCC1 |r|
BDBM50451113 COc1ccc(cc1)[S@+]([O-])c1ccc(cc1)C(=C)C1CCN(CC1)C1CCCCC1 |r|
BDBM50451114 COc1ccc(cc1)[S@@+]([O-])c1ccc(cc1)C(=C)C1CCN(CC1)C1CCCCC1 |r|
BDBM50451115 COc1ccc(cc1)[S@+]([O-])c1ccc(cc1)C(=O)C1CCN(CC1)C1CCCCC1 |r|
BDBM35229 CNCCCN1c2ccccc2CCc2ccccc12
BDBM35254 CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
BDBM35255 CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12 |t:6|
BDBM39341 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM39342 CC(C[N+](C)(C)C)OC(N)=O
BDBM43819 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1cccs1
BDBM43820 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1Cl
BDBM43821 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1
BDBM43822 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1C
BDBM42323 CC(=O)c1ccc2Sc3ccccc3Nc2c1
BDBM44250 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccc(F)cc1
BDBM44251 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1cccc(F)c1
BDBM44252 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccc(F)c(F)c1
BDBM44253 CCOC(=O)N1CCC(CC1)NCCNC(=O)c1cccc(OC)c1
BDBM48918 CC(C[N+](C)(C)C)OC(C)=O
BDBM46858 COC(=O)C1=CCCN(C)C1 |t:4|
BDBM54817 CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
BDBM54993 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC |(3.08,-3.75,;4.41,-2.97,;5.75,-3.74,;5.75,-5.28,;4.42,-6.05,;7.08,-2.96,;7.08,-1.36,;8.47,-.56,;9.85,-1.39,;11.18,-.62,;10.41,.72,;8.87,.72,;8.1,2.05,;8.87,3.38,;10.41,3.38,;11.18,2.05,;12.72,2.05,;12.72,3.59,;14.26,2.05,;12.72,.51,;8.1,4.72,;7.33,6.05,;6.77,3.95,;9.44,5.49,;12.52,-1.39,;13.89,-.56,;15.29,-1.36,;15.29,-2.96,;13.89,-3.75,;12.52,-2.93,;11.18,-3.7,;9.85,-2.93,;8.47,-3.75,;16.62,-3.74,;16.61,-5.28,;17.94,-6.05,;17.96,-2.97,;19.29,-3.75,)|
BDBM65907 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccccc23)no1
BDBM65908 COc1cccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)Nc2cc(C)on2)c1
BDBM65909 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3cn[nH]c3)c3ccccc23)no1
BDBM65910 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)nc3)c3ccccc23)no1
BDBM65911 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3F)c3ccccc23)no1
BDBM65912 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3ccc(Cl)nc3)c3ccccc23)no1
BDBM65913 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)no1
BDBM65914 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3)c3ccccc23)no1
BDBM65915 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3ccn(C)n3)c3ccccc23)no1
BDBM65916 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)no1
BDBM65917 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3)c3cc(F)cc(F)c23)no1
BDBM65918 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3cn[nH]c3)c3cc(F)cc(F)c23)no1
BDBM65919 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cc[nH]n4)c3F)c3ccccc23)no1
BDBM65920 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(Br)ccc3F)c3ccccc23)no1
BDBM65921 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(ccc3F)-c3cc[nH]n3)c3ccccc23)no1
BDBM73402 CCN(CC)CCOC(=O)C1(CCCC1)c1ccccc1
BDBM73209 C[C@H]1OC[C@@H](C[N+](C)(C)C)O1
BDBM78576 CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN3CCN(C)CC3)c2c1
BDBM79215 COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1
BDBM82217 CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)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
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
BDBM82273 COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
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
BDBM82438 CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CC
BDBM82548 CN(C)CCC=C1c2ccccc2CSc2ccccc12 |w:5.4|
BDBM82559 CN(CCCCCCNCCCCCCCCNCCCCCCN(CN1c2ccccc2C(=O)Nc2cccnc12)CN1c2ccccc2C(=O)Nc2cccnc12)CN1c2ccccc2C(=O)Nc2cccnc12
BDBM81959 C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1
BDBM81960 OC(CCCN1CCCCC1)(C1CCCCC1)c1ccccc1
BDBM81961 C[N+]1([SiH3])CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1
BDBM81452 CC(C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1 |c:2|
BDBM81462 OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
BDBM81790 CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC
BDBM81799 O[Si](CCCN1CCCCC1)(C1CCCCC1)c1ccccc1
BDBM81875 CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
BDBM81800 CCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1
BDBM81982 Cc1ccccc1NC(N)=Nc1ccccc1C |w:10.11|
BDBM81484 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
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
BDBM81896 CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc12
BDBM81897 CCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)NC(CC(O)=O)C(O)=O
BDBM81898 OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
BDBM81900 CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM81901 CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM81768 OC(=O)C(O)(c1ccccc1)c1ccccc1
BDBM81769 CN1CCN(CC1)C1=Cc2cc(Cl)ccc2C(=CC#N)c2ccccc12 |w:17.19,t:8|
BDBM81770 CN1CCN(CC1)C1=Nc2cscc2C(=CC#N)c2cscc12 |w:15.17,t:8|
BDBM81818 NC(=N)NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1
BDBM81819 NC(NC(=O)c1nc(Cl)c(N)nc1N)=NCc1ccccc1 |w:14.15|
BDBM81771 CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
BDBM81780 CN(C)CCON=C(C=Cc1ccc(O)cc1)c1ccccc1F |w:6.5,8.7|
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|
BDBM86194 NC(CS(O)=O)C(O)=O
BDBM86195 CSCCC(N)C(O)=O
BDBM86196 N[C@H](CCS(O)(=O)=O)C(O)=O |r|
BDBM86197 N[C@H](CCS(O)=O)C(O)=O |r|
BDBM86198 N[C@H]1CCSC1=O |r|
BDBM86199 NC(CSSCC(N)C(O)=O)C(O)=O
BDBM86201 N[C@@H](CCS(O)=O)C(O)=O |r|
BDBM86202 NC(CCS)C(O)=O
BDBM86203 NC(CS)C(O)=O
BDBM86205 N[C@@H]1CCSC1=O |r|
BDBM86036 OCC1OC(Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)C(O)C(O)C1O
BDBM86046 CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 |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|
BDBM86290 Cc1nccn1CC#CCOC1=NOCC1 |t:12|
BDBM86291 Cc1nccn1CC#CCOc1ccon1
BDBM86292 Cc1nccn1CC#CCN1OCCC1=O
BDBM86293 Cc1n(CC#CCOc2ccon2)cc[n+]1-c1ccc(Br)cc1
BDBM86057 CC(CN(C)C)CN1c2ccccc2Sc2ccc(cc12)C#N
BDBM86294 Cc1n(CC#CCOC2=NOCC2)cc[n+]1C |t:8|
BDBM85027 COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4OCCOc34)CC2)cc1OC
BDBM84950 CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
BDBM84951 COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(C)(=O)=O)CC1
BDBM84745 CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
BDBM84978 C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
BDBM84979 OCC1OC(O)C(Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)C(O)C1O
BDBM85787 Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
BDBM85330 Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
BDBM85473 NC(CS(O)(=O)=O)C(O)=O
BDBM85672 O=C(NCCCCN1C[C@@H]2COc3ccc(cc3[C@H]2C1)C#N)c1ccc(cc1)-c1ccccc1 |r|
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,)|
BDBM85817 C(Oc1nsnc1C1CN2CCC1CC2)C#Cc1ccc(cc1)C#CCOc1nsnc1C1CN2CCC1CC2 |(2.45,.06,;3.22,1.4,;4.76,1.4,;5.39,2.81,;6.92,2.64,;7.24,1.14,;5.91,.37,;5.51,-1.12,;6.28,-2.45,;5.51,-3.79,;3.97,-3.79,;3.2,-2.45,;3.97,-1.12,;5.3,-1.89,;4.21,-2.98,;.91,.06,;-.63,.06,;-2.17,.06,;-2.94,-1.27,;-4.48,-1.27,;-5.25,.06,;-4.48,1.4,;-2.94,1.4,;-6.79,.06,;-8.33,.07,;-9.87,.06,;-10.64,1.4,;-12.18,1.4,;-12.8,2.81,;-14.33,2.64,;-14.66,1.14,;-13.32,.37,;-12.92,-1.12,;-13.69,-2.45,;-12.92,-3.79,;-11.38,-3.79,;-10.61,-2.45,;-11.38,-1.12,;-12.72,-1.89,;-11.63,-2.98,)|
BDBM85818 CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12
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
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|
BDBM86748 CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
BDBM86691 CC1CC(N(C(=O)C2CC2)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
BDBM86692 CC(C)C(=O)N(C1CC(C)N(C(=O)c2ccccc2)c2ccccc12)c1ccccc1
BDBM86693 CCC(=O)N1C(C)CC(N(C(C)=O)c2ccccc2)c2ccccc12
BDBM86698 CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1 |THB:9:7:1:3.4|
BDBM94507 CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1
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|
BDBM50151212 F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCCCCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,59|
BDBM50151218 F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCOCCOCCOCCOCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,73|
BDBM50151216 F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,73|
BDBM50151214 F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,61|
BDBM50151217 F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12 |c:17,t:15,55|
BDBM50451941 CC(C)COC(=O)[C@H]1CC2C[C@@H](CC1N2C)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:16:11:14:7.8,THB:5:7:14:12.10.11|
BDBM50451942 CN1C2C[C@@H](C1C[C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)Oc1ccccc1 |TLB:25:4:1:6.8.7,THB:9:7:1:4.3|
BDBM50451943 CCOC(=O)[C@H]1CC2C[C@@H](CC1N2C)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:14:9:12:5.6,THB:3:5:12:10.8.9|
BDBM50451944 CN1C2C[C@@H](C1C[C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccccc1 |TLB:25:4:1:6.8.7,THB:9:7:1:4.3|
BDBM50451945 COS(=O)(=O)[C@H]1CC2C[C@@H](CC1N2C)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:14:9:12:5.6,THB:2:5:12:10.8.9|
BDBM50451946 Fc1ccc(cc1)C(O[C@H]1CC2C[C@@H](C(C1)N2)C(=O)Oc1ccccc1)c1ccc(F)cc1 |TLB:8:9:16:13.12,THB:17:13:16:15.9.10|
BDBM50451947 COC(=O)[C@H]1CC2C[C@@H](CC1N2C)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:13:8:11:4.5,THB:2:4:11:9.7.8|
BDBM50451939 CC(C)OC(=O)[C@H]1CC2C[C@@H](CC1N2C)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:15:10:13:6.7,THB:4:6:13:11.9.10|
BDBM50451940 CN1C2C[C@@H](C1C[C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCc1ccccc1 |TLB:25:4:1:6.8.7,THB:9:7:1:4.3|
BDBM112777 [#6]-[#7]-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
BDBM114595 FC(F)(F)Oc1ccc2N(Cc3ccc(cc3)-c3ccc(Cl)nc3)C(=O)C(=O)c2c1
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,)|
BDBM50000008 COC(=O)C1CC2CC1N(C)C2
BDBM50000009 COC(=O)C1CC2CNC1C2
BDBM50004656 C[N+](C)(C)CCOC(N)=O
BDBM50004665 O=C1CCCN1CC#CCN1CCCC1
BDBM50003359 CCCCCCOc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50003360 CCCOc1nccnc1C1=CCCN(C)C1 |t:11|
BDBM50003361 COc1nsnc1C1=CCCN(C)C1 |t:8|
BDBM50003362 CCCCCSc1nccnc1C1=CCCN(C)C1 |t:13|
BDBM50003363 CCCCCSc1nsnc1C1=CCCN(C)C1 |t:12|
BDBM50003364 CCCCCCOc1nccnc1C1=CCCN(C)C1 |t:14|
BDBM50003365 CCOc1nsnc1C1=CCCN(C)C1 |t:9|
BDBM50003366 CCCCCOc1nsnc1C1=CCCN(C)C1 |t:12|
BDBM50003367 CCOc1nccnc1C1=CCCN(C)C1 |t:10|
BDBM50003369 CCCOc1nsnc1C1=CCCN(C)C1 |t:10|
BDBM50003370 COc1nccnc1C1=CCCN(C)C1 |t:9|
BDBM50003371 CCCCCCOc1nonc1C1=CCCN(C)C1 |t:13|
BDBM50003372 CCCCCCNc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50003349 CCCCCCCOc1nccnc1C1=CCCN(C)C1 |t:15|
BDBM50003350 CCCCCCCc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50003351 CCCCOc1nsnc1C1=CCCN(C)C1 |t:11|
BDBM50003352 CCCCCCSc1nccnc1C1=CCCN(C)C1 |t:14|
BDBM50003353 CN1CCC=C(C1)c1nccnc1Cl |c:4|
BDBM50003354 CCCCCOc1nccnc1C1=CCCN(C)C1 |t:13|
BDBM50003355 CCCCCCSc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50003356 CCCCCCCOc1nsnc1C1=CCCN(C)C1 |t:14|
BDBM50003357 CCCCOc1nccnc1C1=CCCN(C)C1 |t:12|
BDBM50003358 CN1CCC=C(C1)c1nsnc1Cl |c:4|
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
BDBM50005685 CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
BDBM50005686 CCN(CC)CCOC(=O)C(C)(C1CCCCC1)c1ccccc1
BDBM50004737 CC1CCN(CC#CCN2CCCC2)C1=O
BDBM50005843 C[C@@H]1CCC2(CN3CCC2CC3)O1 |wD:1.0,(8.15,-1.22,;7.52,-2.61,;8.29,-3.96,;7.26,-5.1,;5.85,-4.47,;5.85,-6.01,;4.5,-6.78,;3.19,-6.01,;3.19,-4.47,;4.5,-3.7,;3.99,-4.89,;5.11,-5.53,;6.01,-2.93,)|
BDBM50005844 C[C@@H]1CC2(CO1)CN1CCC2CC1 |wU:1.0,(16.56,-.55,;15.01,-.56,;13.51,-.88,;13.35,-2.41,;14.76,-3.03,;15.79,-1.89,;13.35,-3.95,;12.01,-4.72,;10.68,-3.95,;10.68,-2.41,;12.01,-1.64,;11.49,-2.82,;12.61,-3.47,)|
BDBM50005845 C[C@H]1CC2(CO1)CN1CCC2CC1 |wD:1.0,(15.64,.86,;15.01,-.56,;13.51,-.88,;13.35,-2.41,;14.76,-3.03,;15.79,-1.89,;13.35,-3.95,;12.01,-4.72,;10.68,-3.95,;10.68,-2.41,;12.01,-1.64,;11.49,-2.82,;12.61,-3.47,)|
BDBM50005846 CC1(C)OCC2(CN3CCC2CC3)O1 |(16.5,-.14,;15.01,-.56,;14.22,.79,;15.79,-1.89,;14.76,-3.03,;13.35,-2.41,;13.35,-3.95,;12.01,-4.72,;10.68,-3.95,;10.68,-2.41,;12.01,-1.64,;11.49,-2.82,;12.61,-3.47,;13.51,-.88,)|
BDBM50005847 C[C@H]1CCC2(CN3CCC2CC3)O1 |wU:1.0,(16.07,-5.59,;14.53,-5.59,;15.3,-6.94,;14.28,-8.1,;12.87,-7.45,;12.87,-8.99,;11.52,-9.76,;10.2,-8.99,;10.2,-7.45,;11.52,-6.68,;11,-7.87,;12.13,-8.51,;13.03,-5.91,)|
BDBM50005848 C[C@@H]1OCC2(CN3CCC2CC3)O1 |wD:1.0,(15.15,-4.25,;14.53,-5.65,;15.3,-6.97,;14.28,-8.13,;12.87,-7.51,;12.87,-9.05,;11.53,-9.82,;10.2,-9.05,;10.2,-7.51,;11.53,-6.74,;11,-7.9,;12.13,-8.54,;13.03,-5.97,)|
BDBM50005849 C1OCC2(CN3CCC2CC3)O1 |(15.01,-.56,;15.79,-1.89,;14.76,-3.03,;13.35,-2.41,;13.35,-3.95,;12.01,-4.72,;10.68,-3.95,;10.68,-2.41,;12.01,-1.64,;11.49,-2.82,;12.61,-3.47,;13.51,-.88,)|
BDBM50005850 C[C@H]1OCC2(CN3CCC2CC3)O1 |wU:1.0,(13.51,6.12,;11.97,6.12,;12.74,4.77,;11.71,3.63,;10.3,4.26,;10.3,2.72,;8.96,1.95,;7.64,2.72,;7.64,4.26,;8.96,5.03,;8.44,3.84,;9.56,3.2,;10.46,5.8,)|
BDBM50005363 Cc1noc(n1)C1CN2CCC1C2 |TLB:4:6:12:10.9|
BDBM50005364 Cc1noc(n1)C1(C)CN2CCC1C2 |TLB:4:6:13:11.10,THB:7:6:13:11.10|
BDBM50005851 CCN(C)CC#CCN1CCCC1=O
BDBM50005854 O=C1CCCN1CC#CCN1CCC1
BDBM50005855 CNCC#CCN1CCCC1=O
BDBM50005856 CN(C)CC#CCN1CCCC1=O
BDBM50005677 C[N+](C)(C)CC#CCN1CCCC1=O
BDBM50005680 CCN(CC)CCCCCOC(=O)C(C)(C1CCCCC1)c1ccccc1
BDBM50005681 CN(C)CCCOC(=O)C(C)(C1CCCCC1)c1ccccc1
BDBM50005682 CN(C)CCCCOC(=O)C(C)(C1CCCCC1)c1ccccc1
BDBM50005683 CCN(CC)CCCCOC(=O)C(C)(C1CCCCC1)c1ccccc1
BDBM50005684 CCN(CC)CCCOC(=O)C(C)(C1CCCCC1)c1ccccc1
BDBM50004734 CC(C#CCN1CCCC1)N(C)C(C)=O
BDBM50007692 O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
BDBM50008064 CCN1[C@@H](Cc2cncn2C)COC1=O
BDBM50008065 CC[C@H]1[C@@H](Cc2cncn2C)COC1O
BDBM50008067 CC[C@@H]1[C@@H](Cc2cncn2C)CNC1=O
BDBM50008068 CC1OCC(CN(C)C)O1
BDBM50008069 CC[C@@H]1[C@@H](Cc2cncn2C)CN(C)C1=O
BDBM50008070 CC[C@H]1[C@@H](Cc2cncn2C)CSC1=O
BDBM50008071 Cc1ccc(C[N+](C)(C)C)o1
BDBM50008072 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
BDBM50008073 Cn1cncc1C[C@H]1COC(=O)C1
BDBM50008074 CC[C@H]1[C@@H](Cc2cncn2C)CNC1=O
BDBM50008075 CC[C@@H]1[C@@H](Cc2cncn2C)COC1=O
BDBM50008076 CC[C@H]1[C@@H](Cc2cncn2C)CN(C)C1=O
BDBM50008077 CC[C@@H]1[C@@H](Cc2cncn2C)CSC1O
BDBM50008078 CC[C@@H]1[C@@H](Cc2cncn2C)CSC1=O
BDBM50008079 CC[C@H]1[C@@H](Cc2cncn2C)CSC1O
BDBM50008080 CC[C@@H]1COC[C@@H]1Cc1cncn1C
BDBM50008081 CC[C@@H]1[C@@H](Cc2cncn2C)CSC1=S
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
BDBM50006575 CCCCCCS(=O)(=O)c1nsnc1C1=CCCN(C)C1 |t:15|
BDBM50006588 CCCCCCCCOc1nsnc1C1=CCCN(C)C1 |t:15|
BDBM50006591 CCCCCCCCSc1nsnc1C1=CCCN(C)C1 |t:15|
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|
BDBM50006572 CCCCSc1nsnc1C1=CCCN(C)C1 |t:11|
BDBM50006574 CCSc1nsnc1C1=CCCN(C)C1 |t:9|
BDBM50006577 CCC(C)CCOc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50006579 CCCCOc1nonc1C1=CCCN(C)C1 |t:11|
BDBM50006580 CSc1nsnc1C1=CCCN(C)C1 |t:8|
BDBM50006582 CCCSc1nsnc1C1=CCCN(C)C1 |t:10|
BDBM50006583 CCCCCc1nsnc1C1=CCCN(C)C1 |t:11|
BDBM50006584 C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
BDBM50006587 CCCC(C)COc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50006590 CCCCCCCCc1nsnc1C1=CCCN(C)C1 |t:14|
BDBM50006592 CC(C)CCCOc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50006595 CCCCCCCSc1nsnc1C1=CCCN(C)C1 |t:14|
BDBM50006597 CCCc1nsnc1C1=CCCN(C)C1 |t:9|
BDBM50006598 CCCCC(C)Oc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50006599 CN1CCC=C(C1)c1cnsn1 |c:4|
BDBM50006600 CCCCCCS(=O)c1nsnc1C1=CCCN(C)C1 |t:14|
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
BDBM50453786 CCCCCCOc1nccnc1[C@@H]1CN2CCC1CC2 |r,wD:13.13,(4.09,3.27,;5.44,2.49,;5.44,.95,;6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
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|
BDBM50010588 CNC(C)Cc1ccc2OCOc2c1
BDBM50010594 CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(Cl)cc12 |t:8|
BDBM50010859 CN(C)CCCN1c2ccccc2CCc2ccccc12
BDBM50012367 CN1CCN(CC(=O)N2c3ccc(cc3C(=O)Nc3cccnc23)S(=O)(=O)NCCNC(C)=O)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
BDBM50012374 CN1CCN(CC(=O)N2c3ccccc3C(=O)N(CCCCCCC#N)c3cccnc23)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
BDBM50014247 COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1
BDBM50017721 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
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
BDBM50017674 CN(C)CCOC(c1ccccc1)c1ccccc1
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
BDBM50017376 CC(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
BDBM50018553 Brc1ccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)cc1
BDBM50018556 O=C1CCC(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|
BDBM50455268 CCCSc1nsnc1O[C@@H]1CC2CCN(C2)C1 |r|
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|
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
BDBM50028066 N[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
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|
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|
BDBM50003014 [I-].CC1COCC(C[N+](C)(C)C)O1
BDBM50003015 [I-].C[C@@H]1COC[C@H](C[N+](C)(C)C)O1
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,)|
BDBM50033144 COc1nccnc1C1CN2CCC1CC2 |(8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50033145 CCCCCCOc1nccnc1C1=CCCCNC1 |t:14|
BDBM50033146 CCCCCCOc1nccnc1[C@@H]1CN2CCC1C2
BDBM50033147 CCCCOc1nccnc1C1CN2CCC1CC2 |(5.44,.95,;6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50033148 CCCCCCOc1nccnc1C1CN2CCC1CC2 |(4.09,3.27,;5.44,2.49,;5.44,.95,;6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50033149 C1CN2CCC1C(C2)c1cnccn1 |(3.06,-3.22,;4.53,-3.62,;3.83,-4.97,;2.5,-4.21,;2.5,-2.67,;3.83,-1.89,;5.16,-2.67,;5.16,-4.21,;6.49,-1.9,;6.49,-.36,;7.82,.41,;9.17,-.37,;9.15,-1.91,;7.82,-2.67,)|
BDBM50033150 CCCCCCCOc1nccnc1C1CN2CCC1CC2 |(4.11,4.82,;4.09,3.27,;5.44,2.49,;5.44,.95,;6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50033151 CCCCCCSc1nccnc1C1CN2CCC1CC2 |(4.09,3.27,;5.44,2.49,;5.44,.95,;6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50033152 CCCCCCOc1nccnc1[C@H]1CN2CC1CCC2 |TLB:12:13:16:20.18.19|
BDBM50033153 CCCCCCOc1nccnc1[C@H]1CN2CCC1C2 |THB:12:13:19:17.16|
BDBM50033154 CCCOc1nccnc1C1CN2CCC1CC2 |(6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50033155 CCCCSc1nccnc1C1CN2CCC1CC2 |(4.41,-8.01,;5.75,-8.78,;5.74,-10.32,;7.07,-11.09,;7.07,-12.63,;8.4,-13.4,;9.74,-12.65,;11.07,-13.42,;11.07,-14.96,;9.73,-15.71,;8.41,-14.94,;7.07,-15.71,;7.07,-17.25,;5.74,-18.01,;6.28,-16.47,;5,-16.36,;5.74,-14.93,;4.42,-15.71,;4.42,-17.25,)|
BDBM50033156 CCCCCCOc1nccnc1[C@@H]1CN2CC1CCC2 |THB:12:13:16:20.18.19|
BDBM50033157 Cc1nccnc1C1CN2CCC1CC2 |(5.16,.4,;6.49,-.36,;7.82,.41,;9.17,-.37,;9.15,-1.91,;7.82,-2.67,;6.49,-1.9,;5.16,-2.67,;5.16,-4.21,;3.83,-4.97,;2.5,-4.21,;2.5,-2.67,;3.83,-1.89,;3.06,-3.22,;4.53,-3.62,)|
BDBM50033158 CCCCCOc1nccnc1C1CN2CCC1CC2 |(5.44,2.49,;5.44,.95,;6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50033159 CCCCCCOc1nccnc1C1=CCCCN(C)C1 |t:14|
BDBM50033160 Clc1nccnc1C1CN2CCC1CC2 |(8.76,-3.74,;10.09,-4.51,;11.44,-3.76,;12.77,-4.53,;12.76,-6.07,;11.42,-6.82,;10.1,-6.05,;8.76,-6.82,;8.76,-8.36,;7.43,-9.12,;7.98,-7.58,;6.7,-7.47,;7.43,-6.04,;6.11,-6.82,;6.11,-8.36,)|
BDBM50033161 CCOc1nccnc1C1CN2CCC1CC2 |(6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50033162 CCCCCSc1nccnc1C1CN2CCC1CC2 |(5.44,2.49,;5.44,.95,;6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50033163 Clc1cncc(n1)C1CN2CCC1CC2 |(10.48,-2.69,;9.15,-1.91,;9.17,-.37,;7.82,.41,;6.49,-.36,;6.49,-1.9,;7.82,-2.67,;5.16,-2.67,;5.16,-4.21,;3.83,-4.97,;2.5,-4.21,;2.5,-2.67,;3.83,-1.89,;3.06,-3.22,;4.53,-3.62,)|
BDBM277254 O[C@@H]1CCCC[C@H]1NC(=O)c1cn(Cc2ccc(cc2)-n2cccn2)c2cccnc12 |r|
BDBM50031296 Cn1c2ncn(CCCN3CCC(CC3)C(c3ccccc3)c3ccccc3)c2c(=O)n(C)c1=O
BDBM50031297 Cn1c2ncn(CCCN3CCN(CC3)C(c3ccc(F)cc3)c3ccc(F)cc3)c2c(=O)n(C)c1=O
BDBM50061878 [H][C@]12CC[C@]([H])(C[C@H](C1)OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C(=O)\C=C\c1ccccc1 |r,TLB:9:7:25:2.3|
BDBM50061883 [I-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccc(F)cc1)c1ccc(F)cc1)[N+]2(C)C |r,TLB:10:8:26:3.4|
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,)|
BDBM50454823 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccccc1Cl)N2C |TLB:9:7:24:2.3|
BDBM50454824 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1cccc(F)c1)c1cccc(F)c1)N2C |TLB:9:7:25:2.3|
BDBM50454825 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccccc1C)N2C |TLB:9:7:24:3.2|
BDBM50454826 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1cccc(c1)C(F)(F)F)N2C |TLB:9:7:27:2.3|
BDBM50454827 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccccc1N)N2C |TLB:9:7:24:2.3|
BDBM50454828 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1cccc(F)c1)N2C |TLB:9:7:24:2.3|
BDBM50454829 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1cccc(Cl)c1)N2C |TLB:9:7:24:2.3|
BDBM50454830 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccccc1F)N2C |TLB:9:7:24:2.3|
BDBM50036164 OC1(CN2CCC1CC2)c1nc2ccccc2o1 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.87,-13.64,;6.42,-13.64,;7.44,-12.52,;8.93,-12.82,;9.41,-14.3,;8.38,-15.44,;6.88,-15.11,;5.64,-16.03,)|
BDBM50036165 C1CN2CCC1C(=C2)c1ccsc1 |c:7,(21.51,-6.35,;20.56,-6.82,;21.19,-8.08,;19.86,-7.43,;19.86,-5.89,;21.19,-5.11,;22.52,-5.89,;22.52,-7.43,;24.01,-5.48,;24.48,-4.02,;26.02,-4.02,;26.49,-5.49,;25.25,-6.39,)|
BDBM50036166 C1CN2CCC1C(=C2)c1cccnc1 |c:7,THB:8:6:4.3:0.1,(-3.23,-2.16,;-4,-3.38,;-2.35,-2.5,;-2.35,-1.13,;-1.52,-.29,;-1.51,-1.39,;.03,-2.32,;-.76,-3.46,;1.54,-2,;2.57,-3.14,;4.08,-2.83,;4.56,-1.36,;3.52,-.21,;2.01,-.52,)|
BDBM50036167 OC1(CN2CCC1CC2)c1nc2ccccc2s1 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.87,-13.64,;6.42,-13.64,;7.44,-12.52,;8.93,-12.82,;9.41,-14.3,;8.38,-15.44,;6.88,-15.11,;5.64,-16.03,)|
BDBM50036168 OC1(CN2CCC1CC2)c1ccccn1 |(2.9,-13.98,;2.91,-15.53,;2.91,-17.07,;1.57,-17.73,;.24,-17.07,;.24,-15.53,;1.58,-14.76,;1.88,-16,;.94,-16.46,;4.39,-15.13,;5.06,-13.75,;6.6,-13.66,;7.45,-14.94,;6.77,-16.32,;5.23,-16.42,)|
BDBM50036169 C1CN2CCC1C(=C2)c1ccc[se]1 |c:7,(25.63,-.73,;24.69,-1.2,;25.31,-2.46,;23.99,-1.81,;23.99,-.26,;25.31,.51,;26.64,-.26,;26.64,-1.81,;28.12,.14,;28.6,1.6,;30.14,1.6,;30.61,.13,;29.37,-.77,)|
BDBM50036170 C1CN2CCC1C(=C2)c1nc2ccccc2s1 |c:7,(-2.89,-19.08,;-3.82,-19.55,;-3.21,-20.81,;-4.53,-20.16,;-4.53,-18.61,;-3.21,-17.82,;-1.87,-18.61,;-1.87,-20.16,;-.38,-18.19,;.1,-16.73,;1.65,-16.73,;2.68,-15.59,;4.18,-15.91,;4.67,-17.39,;3.62,-18.52,;2.12,-18.19,;.88,-19.11,)|
BDBM50036171 C1CN2CCC1C(C2)c1cc2ccccc2o1 |(14.72,-24.47,;13.78,-24.93,;14.4,-26.2,;13.08,-25.54,;13.08,-24,;14.4,-23.2,;15.74,-24,;15.74,-25.54,;17.23,-23.59,;17.7,-22.12,;19.25,-22.12,;20.28,-20.99,;21.77,-21.31,;22.26,-22.78,;21.21,-23.9,;19.71,-23.59,;18.47,-24.5,)|
BDBM50036172 OC1(CN2CCC1CC2)c1ccsc1 |(9.99,-3.65,;9.99,-5.19,;9.99,-6.73,;8.66,-7.38,;8.03,-6.12,;8.97,-5.65,;8.66,-4.41,;7.33,-5.19,;7.33,-6.73,;11.46,-4.78,;11.95,-3.32,;13.49,-3.32,;13.96,-4.79,;12.72,-5.69,)|
BDBM50036173 C1CN2CCC1C(=C2)c1csc2ccccc12 |c:7,(9.64,-13.75,;8.71,-14.22,;9.33,-15.48,;8.01,-14.82,;8.01,-13.28,;9.33,-12.51,;10.66,-13.28,;10.66,-14.82,;12,-12.51,;13.23,-13.45,;14.49,-12.56,;14.05,-11.09,;14.84,-9.78,;14.09,-8.43,;12.55,-8.41,;11.77,-9.71,;12.51,-11.06,)|
BDBM50036174 OC1(CN2CCC1CC2)c1cccnc1 |(2.9,-13.98,;2.91,-15.53,;2.91,-17.07,;1.57,-17.73,;.94,-16.46,;1.88,-16,;1.58,-14.76,;.24,-15.53,;.24,-17.07,;4.39,-15.13,;5.06,-13.75,;6.6,-13.66,;7.45,-14.94,;6.77,-16.32,;5.23,-16.42,)|
BDBM50036175 C1C(Oc2ccccc12)C1CN2CCC1CC2 |(11.53,-10.54,;11.06,-12,;12.31,-12.92,;13.55,-12,;15.05,-12.32,;16.1,-11.2,;15.62,-9.72,;14.12,-9.4,;13.08,-10.54,;9.56,-12.42,;9.56,-13.97,;8.22,-14.62,;7.61,-13.36,;8.54,-12.89,;8.22,-11.62,;6.9,-12.42,;6.9,-13.97,)|
BDBM50036177 OC1(CN2CCC1CC2)c1cc2ccccc2o1 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.87,-13.64,;6.41,-13.64,;7.44,-12.52,;8.93,-12.82,;9.41,-14.29,;8.38,-15.44,;6.88,-15.11,;5.63,-16.02,)|
BDBM50036178 COc1ccccc1C1(O)CN2CCC1CC2 |(3,-17.89,;4.55,-17.8,;5.23,-16.42,;6.77,-16.32,;7.45,-14.94,;6.6,-13.66,;5.06,-13.75,;4.39,-15.13,;2.91,-15.53,;2.9,-13.98,;2.91,-17.07,;1.57,-17.73,;.24,-17.07,;.24,-15.53,;1.58,-14.76,;1.88,-16,;.94,-16.46,)|
BDBM50036179 C1CN2CCC1C(=C2)c1ccccn1 |c:7,(-6.91,-10.64,;-7.86,-11.11,;-7.24,-12.38,;-8.56,-11.72,;-8.56,-10.17,;-7.22,-9.38,;-5.88,-10.17,;-5.88,-11.72,;-4.4,-9.76,;-3.72,-8.38,;-2.18,-8.28,;-1.31,-9.57,;-2,-10.94,;-3.54,-11.05,)|
BDBM50036180 OC1(CN2CCC1CC2)c1cc2ccccc2s1 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.87,-13.64,;6.41,-13.64,;7.44,-12.52,;8.93,-12.82,;9.41,-14.29,;8.38,-15.44,;6.88,-15.11,;5.63,-16.02,)|
BDBM50036181 C1CN2CCC1C(=C2)c1ccoc1 |c:7,(23.48,-7.58,;22.54,-8.05,;23.16,-9.31,;21.84,-8.66,;21.84,-7.12,;23.17,-6.34,;24.5,-7.12,;24.5,-8.66,;25.98,-6.72,;26.47,-5.25,;28.01,-5.25,;28.48,-6.72,;27.22,-7.63,)|
BDBM50036182 C1CN2CCC1C(=C2)c1cccs1 |c:7,(9.06,-7.61,;10.56,-8.02,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;11.13,-7.04,;11.13,-8.58,;12.46,-6.27,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,)|
BDBM50036183 C1CN2CCC1C(=C2)c1cc2ccccc2s1 |c:7,(17.86,-23.53,;17.86,-25.08,;19.19,-25.85,;19.95,-24.52,;18.46,-24.12,;19.19,-22.75,;20.54,-23.53,;20.54,-25.08,;21.87,-22.76,;23.27,-23.39,;24.3,-22.24,;25.83,-22.25,;26.6,-20.92,;25.83,-19.59,;24.3,-19.59,;23.54,-20.91,;22.03,-21.23,)|
BDBM50036184 OC1(CN2CCC1CC2)c1cccs1 |(9.99,-3.65,;9.99,-5.19,;9.99,-6.73,;8.66,-7.38,;7.33,-6.73,;7.33,-5.19,;8.66,-4.41,;8.97,-5.65,;8.03,-6.12,;11.46,-4.78,;11.95,-3.32,;13.49,-3.32,;13.96,-4.79,;12.72,-5.69,)|
BDBM50036185 C1CN2CCC1C(=C2)c1cc2ccccc2o1 |c:7,(3.93,-23.86,;3.93,-25.41,;5.26,-26.18,;6.02,-24.84,;4.53,-24.44,;5.26,-23.08,;6.61,-23.86,;6.61,-25.41,;7.94,-23.09,;9.34,-23.71,;10.37,-22.57,;11.9,-22.57,;12.67,-21.25,;11.9,-19.91,;10.37,-19.91,;9.61,-21.23,;8.1,-21.55,)|
BDBM50036186 OC1(CN2CCC1CC2)c1csc2ccccc12 |(2.9,-13.97,;2.91,-15.51,;2.91,-17.05,;1.57,-17.71,;.24,-17.05,;.24,-15.51,;1.57,-14.74,;1.88,-15.98,;.94,-16.45,;4.38,-15.11,;4.31,-16.66,;5.76,-17.19,;6.72,-15.98,;8.25,-15.88,;8.94,-14.5,;8.07,-13.22,;6.55,-13.33,;5.87,-14.69,)|
BDBM50036187 OC1(CN2CCC1CC2)c1ccoc1 |(9.99,-3.65,;9.99,-5.19,;9.99,-6.73,;8.66,-7.38,;8.03,-6.12,;8.97,-5.65,;8.66,-4.41,;7.33,-5.19,;7.33,-6.73,;11.46,-4.78,;11.95,-3.32,;13.49,-3.32,;13.96,-4.79,;12.72,-5.69,)|
BDBM50036189 C1COC(C1)C1CN2CCC1CC2 |(14.29,-9.92,;14.75,-11.39,;13.51,-12.3,;12.27,-11.39,;12.74,-9.92,;10.78,-11.79,;10.78,-13.33,;9.44,-13.98,;8.83,-12.72,;9.77,-12.25,;9.45,-11.02,;8.13,-11.79,;8.13,-13.33,)|
BDBM50036190 C1CN2CCC1C(=C2)c1nc2ccccc2o1 |c:7,(-6.76,-24.05,;-7.7,-24.52,;-7.08,-25.79,;-8.4,-25.13,;-8.4,-23.58,;-7.08,-22.79,;-5.74,-23.58,;-5.74,-25.13,;-4.25,-23.17,;-3.77,-21.71,;-2.22,-21.71,;-1.19,-20.56,;.31,-20.88,;.8,-22.36,;-.25,-23.5,;-1.75,-23.17,;-3,-24.08,)|
BDBM50036191 C1CN2CCC1C(C2)c1ccco1 |(-6.04,-3.11,;-6.04,-4.67,;-4.73,-5.45,;-4.12,-4.17,;-5.13,-3.83,;-4.73,-2.35,;-3.38,-3.11,;-3.38,-4.67,;-2.06,-2.33,;-1.37,-.95,;.19,-1.19,;.42,-2.7,;-.96,-3.42,)|
BDBM50036193 COc1ccccc1C1=CN2CCC1CC2 |t:9,(8.93,-5.49,;10.47,-5.39,;11.15,-4.01,;12.7,-3.91,;13.37,-2.54,;12.52,-1.25,;10.99,-1.34,;10.31,-2.72,;8.83,-3.12,;8.83,-4.67,;7.49,-5.32,;6.87,-4.06,;7.8,-3.59,;7.5,-2.35,;6.16,-3.12,;6.16,-4.67,)|
BDBM50036194 Oc1ccccc1C1=CN2CCC1CC2 |t:8,(10.48,-5.39,;11.15,-4.01,;12.7,-3.91,;13.38,-2.54,;12.53,-1.25,;10.99,-1.34,;10.31,-2.72,;8.84,-3.12,;8.84,-4.67,;7.49,-5.32,;6.87,-4.06,;7.81,-3.59,;7.5,-2.35,;6.17,-3.12,;6.17,-4.67,)|
BDBM50036195 C1CN2CCC1C(=C2)c1coc2ccccc12 |c:7,(22.77,-5.83,;21.83,-6.3,;22.45,-7.56,;21.13,-6.9,;21.13,-5.36,;22.45,-4.58,;23.78,-5.36,;23.78,-6.9,;25.13,-4.59,;26.35,-5.52,;27.61,-4.64,;27.17,-3.16,;27.96,-1.85,;27.21,-.5,;25.67,-.48,;24.89,-1.78,;25.63,-3.13,)|
BDBM50036196 C1CN2CCC1C(=C2)c1ccco1 |c:7,(9.06,-7.61,;10.56,-8.02,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;11.13,-7.04,;11.13,-8.58,;12.46,-6.27,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,)|
BDBM50036197 OC1(CN2CCC1CC2)c1ccco1 |(9.99,-3.65,;9.99,-5.19,;9.99,-6.73,;8.66,-7.38,;7.33,-6.73,;7.33,-5.19,;8.66,-4.41,;8.97,-5.65,;8.03,-6.12,;11.46,-4.78,;11.95,-3.32,;13.49,-3.32,;13.96,-4.79,;12.72,-5.69,)|
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|
BDBM50035277 C#CCOc1noc2CCCNCc12
BDBM50035278 CCOc1noc2CCCNCc12
BDBM50035279 COc1noc2CCCNCc12
BDBM50035280 CC(C)Oc1noc2CCCNCc12
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,)|
BDBM50034640 CC1OCC2(CCN(C)CC2)O1
BDBM50034651 CC1OC2(CC1=O)CCN(C)CC2
BDBM50040241 CN1CCN(CC1)C1=Nc2cc(F)ccc2Cc2ccccc12 |t:8|
BDBM50003016 [I-].C[C@H]1COC[C@H](C[N+](C)(C)C)O1
BDBM50039177 CN1C2CCC1CC(C2)OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |THB:9:7:1:3.4|
BDBM50039184 CCN(CC)CCOCCNCC1(CCCC1)c1ccccc1
BDBM50039185 CCN(CC)CCOCCNC(=O)C1(CCCC1)c1ccccc1
BDBM50039186 Clc1ccc(cc1Cl)C1(CCCCC1)C(=O)OCOCCN1CCCC1
BDBM50039187 CCN(CC)CCOCCOC(=O)C1(CC1)c1ccccc1
BDBM50039188 CCN(CC)CCOCCOC(=O)C1(CCCCC1)c1ccccc1
BDBM50039189 CCN(CC)CCOCOC(=O)C1(CCCCC1)c1ccc(Cl)c(Cl)c1
BDBM50039190 CCN(CC)CCOCCOCC1(CCCC1)c1ccccc1
BDBM50039191 CCN(CC)CCOCNC(=O)C1(CCCCC1)c1ccc(Cl)c(Cl)c1
BDBM50039192 CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccc(OC)cc1
BDBM50039193 CCN(CC)CCOCCN(C)CC1(CCCC1)c1ccccc1
BDBM50039195 CCN(CC)CCOCCOC(=O)C(C)c1ccccc1
BDBM50039196 CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccc(Cl)cc1
BDBM50039198 Clc1ccc(cc1Cl)C1(CCCCC1)C(=O)NCOCCN1CCOCC1
BDBM50039199 Clc1ccc(cc1Cl)C1(CCCCC1)C(=O)OCOCCN1CCOCC1
BDBM50038705 O=C(OCCN1CCC(CC1)c1ccccc1)C1(CCCC1)c1ccccc1
BDBM50038707 [O-][N+](=O)c1ccc(cc1)C1(CCCC1)C(=O)OCCN1CCC(CC1)c1ccccc1
BDBM50038710 O=C(OCCN1CCN(CC1)c1ccccc1)C1(CCCC1)c1ccccc1
BDBM50038718 O=C(OCCCN1CCC(CC1)c1ccccc1)C1(CCCC1)c1ccccc1
BDBM50039836 COC(=O)C1CCCC(N)=N1 |c:9|
BDBM50039841 COC(=O)C1CCN=C(N)C1 |t:7|
BDBM50039845 COC(=O)C1CCCN=C1N |c:8|
BDBM50038210 CCn1nnc(n1)C1=CCCN(C)C1 |t:8|
BDBM50038211 CCn1cc(nn1)C1=CCCN(C)C1 |t:8|
BDBM50038212 CCN1C(=O)CC2(CCN(C)CC2)C1=O
BDBM50038213 C=CCn1ncc(n1)C1CCCNC1
BDBM50038214 CCN1CCC=C(C1)c1nnn(CC)n1 |c:5|
BDBM50038215 CCCCn1nnc(n1)C1=CCCN(C)C1 |t:10|
BDBM50038216 CCCn1nnc(n1)C1=CCCN(C)C1 |t:9|
BDBM50038217 C#CCn1ncc(n1)C1CCCNC1
BDBM50038218 CN1CCC=C(C1)c1nnn(C=C)n1 |c:4|
BDBM50038219 CN1CCC=C(C1)c1cnn(C)n1 |c:4|
BDBM50038220 CN1CCC=C(C1)c1cnn(CC=C)n1 |c:4|
BDBM50038221 CCCCCn1nnc(n1)C1=CCCN(C)C1 |t:11|
BDBM50038222 Cn1nnc(n1)C1CCCNC1
BDBM50038223 CC(C)n1nnc(n1)C1=CCCN(C)C1 |t:9|
BDBM50038224 CCn1ncc(n1)C1=CCCN(C)C1 |t:8|
BDBM50038225 CN1CCC=C(C1)c1nnn(CC#C)n1 |c:4|
BDBM50038226 CCn1nnc(n1)C1=CCCNC1 |t:8|
BDBM50038227 CCCCn1ncc(n1)C1=CCCN(C)C1 |t:10|
BDBM50038228 CC1=C(CNCC1)c1nnn(C)n1 |t:1|
BDBM50038229 CN1CCCC(C1)c1nnn(C)n1
BDBM50038230 CC1CC=C(CN1)c1nnn(C)n1 |c:3|
BDBM50038231 CCCCN1CCC=C(C1)c1nnn(CC)n1 |c:7|
BDBM50038232 CCCn1ncc(n1)C1=CCCN(C)C1 |t:9|
BDBM50038233 CCn1nncc1C1=CCCN(C)C1 |t:8|
BDBM50038234 Cn1ncc(n1)C1=CCCNC1 |t:7|
BDBM50038235 CCn1ncc(n1)C1=CCCNC1 |t:8|
BDBM50038236 CN1CCC=C(C1)c1cnn(CC#C)n1 |c:4|
BDBM50038237 CCCCCCCn1nnc(n1)C1=CCCN(C)C1 |t:13|
BDBM50038238 Cn1nnc(n1)C1=CCCNC1 |t:7|
BDBM50038239 CCCCCCCCn1nnc(n1)C1=CCCN(C)C1 |t:14|
BDBM50038240 CN1CCC=C(C1)c1nnnn1C |c:4|
BDBM50038241 CCCCCCn1nnc(n1)C1=CCCN(C)C1 |t:12|
BDBM50038242 CN1CCC=C(C1)c1nnn(CC=C)n1 |c:4|
BDBM50038243 CCn1nnc(n1)C1CCCNC1
BDBM50038244 CN1CCC=C(C1)c1nnn(C)n1 |c:4|
BDBM50038245 CCCCn1ncc(n1)C1=CCCNC1 |t:10|
BDBM50038246 CCn1ncc(n1)C1CCCNC1
BDBM50038247 C#CCn1nnc(n1)C1CCCNC1
BDBM50038248 CCn1nnc(n1)C1=CCCN(C1)C(C)C |t:8|
BDBM50038249 CCCN1CCC=C(C1)c1nnn(CC)n1 |c:6|
BDBM50038250 CC1CNCC(=C1)c1nnn(C)n1 |c:5|
BDBM50038251 CC1CNCC(=C1)c1cnn(CC#C)n1 |c:5|
BDBM50038252 CCCn1ncc(n1)C1=CCCNC1 |t:9|
BDBM50038253 CN1CCC=C(C1)c1cnn(C=C)n1 |c:4|
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
BDBM50044704 CN1CCC2(CC1)OC(=O)N(C2=O)C(C)(C)C
BDBM50044706 CCN1C(=O)OC2(CCCN(C)C2)C1=O
BDBM50044707 CN1C(=O)OC2(CCN(C)CC2)C1=O
BDBM50044708 CCN1C(=O)OC2(CCNCC2)C1=O
BDBM50044701 CN1CCC2(CC1)OC(=S)N(C2=O)c1ccccc1
BDBM50044702 CCN1C(=S)OC2(CCN(C)CC2)C1=O
BDBM50044703 CN1CCC2(CC1)OC(O)=NC2=O |c:10|
BDBM50044688 COC(=O)CCCN1C(=O)OC2(CCN(C)CC2)C1=O
BDBM50044689 CN1CCC2(CC1)OC(=O)N(CC(N)=O)C2=O
BDBM50044690 CN1CCC2(CC1)OC(S)=NC2=O |c:10|
BDBM50044691 CN1CCC2(CC1)OC(=O)N(CCN1CCOCC1)C2=O
BDBM50044692 CN1CCC2(CC1)OC(=S)N(C2=O)C(C)(C)C
BDBM50044693 CCN1C(=O)OC2(CCN(C)C2)C1=O
BDBM50044694 CN1CCC2(CC1)OC(=O)N(C2=O)c1cccc(Cl)c1
BDBM50044695 CN1CCC2(CC1)OC(=O)N(CC=C)C2=O
BDBM50044696 CCN1C(=O)OC2(CCN(C)CC2)C1=O
BDBM50044697 CCN1C(=O)OC2(CCN(CC#CCOC(=O)Nc3cccc(Cl)c3)CC2)C1=O
BDBM50044698 CCN1C(=O)OC2(CCN(CCCC(=O)OC)CC2)C1=O
BDBM50044699 CCN1C(=O)OC2(CCN(Cc3ccccc3)CC2)C1=O
BDBM50044700 COC(=O)CN1C(=O)OC2(CCN(C)CC2)C1=O
BDBM50048803 Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
BDBM50048612 CN(c1ccncc1)n1cccc1C=C
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
BDBM50059486 COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:11:10:27:6.7,THB:2:4:27:6.7|
BDBM50061881 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CC1CC1)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50061882 Fc1ccc(CN2C3CCC2CC(C3)OC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 |THB:14:12:6:8.9|
BDBM50061884 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CC=C)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50061885 CCCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:12:10:4:6.7|
BDBM50061555 COc1ccc2Nc3ccccc3C(=Nc2c1)N1CCN(C)CC1 |c:14|
BDBM50061556 CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(O)cc12 |t:8|
BDBM50061557 CN1CCN(CC1)C1=Nc2cc(O)ccc2Nc2ccccc12 |t:8|
BDBM50061558 COc1ccc2Nc3ccccc3N=C(N3CCN(C)CC3)c2c1 |t:14|
BDBM50061559 CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(OS(=O)(=O)C(F)(F)F)cc12 |t:8|
BDBM50061560 CN1CCN(CC1)C1=Nc2cc(OS(=O)(=O)C(F)(F)F)ccc2Nc2ccccc12 |t:8|
BDBM50061886 [O-][N+](=O)c1ccc(cc1)-c1ccc(COCCN2C3CCC2CC(C3)OC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 |THB:25:23:17:19.20|
BDBM50061887 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2C=O)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50061889 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCCc1ccccc1)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50061702 CO\N=C\[C@H]1C[N@@]2CC[C@H]1C2
BDBM50061705 CO\N=C(/C#N)[C@H]1CN2CCC1CC2 |wU:6.5,(10.77,-7.56,;9.23,-7.56,;8.14,-8.66,;8.14,-10.2,;9.41,-10.96,;10.69,-11.69,;6.8,-10.98,;6.8,-12.53,;5.46,-13.28,;4.14,-12.53,;4.14,-10.98,;5.46,-10.2,;4.95,-11.51,;5.89,-12.1,)|
BDBM50061706 CO\N=C(/C#N)C12CCN(CC1)C2
BDBM50061707 CO\N=C(/C#N)C12CCN(C1)CCC2
BDBM50061710 CO\N=C(/C#N)[C@@H]1C[N@@]2CC[C@H]1C2
BDBM50061719 CO\N=C(/C#N)[C@H]1C[N@@]2CC[C@H]1C2
BDBM50061722 C[N+](C)(C)CC#CCOC(=O)c1cccc(Cl)c1
BDBM50061876 Fc1ccc(CCCN2C3CCC2CC(C3)OC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 |THB:16:14:8:10.11|
BDBM50061877 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50061879 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2Cc1ccccc1)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50062447 CN1CCN(CC1)c1ccc(nn1)-c1ccccc1
BDBM50062449 CN1CCN(CC1)c1nncc2ccccc12
BDBM50062451 CN1CCN(CC1)c1cc(cnn1)-c1ccccc1
BDBM50062570 CCCSc1nsnc1OC1CN2CCC1C2 |THB:9:10:16:14.13|
BDBM50062572 CCCCOc1nsnc1OCC[N+](C)(C)C
BDBM50062573 CSCCc1nsnc1OC1CN2CCC1CC2 |(9.78,-13.42,;9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062574 CCCCOc1nsnc1OC1CNC1
BDBM50062575 CCOc1nsnc1OC1CN2CCC1CC2 |(9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062576 Clc1nsnc1OC1CN2CCC1CC2 |(10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062577 CCCSc1nsnc1OC1CN2CC1CCC2 |TLB:9:10:13:17.15.16|
BDBM50062578 CCCOc1nsnc1OC1CN2CCC1CC2 |(9.78,-13.42,;9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062579 CCCCCSc1nsnc1OC1CN2CCC1CC2 |(8.94,-15.94,;8.64,-14.44,;9.78,-13.42,;9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062155 CN1CCC2=C(C1)c1nsnc1SC2 |c:4|
BDBM50062157 C1Cc2ccc3nsnc3c2CN1
BDBM50062158 CSc1nsnc1C1=C(C)CCN(C)C1 |c:8|
BDBM50062580 CCCCOc1nsnc1OC1CCN(C)C1
BDBM50062581 CSc1nsnc1OC1CN2CCC1CC2 |(10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062582 CCCCOc1nsnc1OC1CCNC1
BDBM50062583 CCCCOc1nonc1OC1CN2CCC1CC2 |(8.64,-14.44,;9.78,-13.42,;9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062584 CCCCCCOc1nsnc1OC1CN2CCC1CC2 |(7.81,-17,;8.96,-15.97,;8.66,-14.47,;9.8,-13.45,;9.5,-11.93,;10.64,-10.9,;10.33,-9.4,;11.48,-8.38,;13,-8.7,;13.77,-7.35,;12.72,-6.2,;11.34,-6.83,;10,-6.06,;8.66,-6.83,;8.66,-8.38,;7.32,-9.14,;6.01,-8.38,;6.01,-6.83,;7.32,-6.05,;6.57,-7.39,;8.1,-7.79,)|
BDBM50062585 CCCSc1nsnc1OC1CN2CCC1CC2 |(9.78,-13.42,;9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062586 CCCCOc1nsnc1OC1CN2CCC1CC2 |(8.64,-14.44,;9.78,-13.42,;9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062587 CCCSc1nsnc1OC12CCN(C1)CCC2
BDBM50062588 CCCCOc1nccnc1OC1CN2CCC1CC2 |(8.29,-14.19,;9.45,-13.17,;9.13,-11.65,;10.29,-10.62,;9.97,-9.12,;11.3,-8.36,;12.65,-9.13,;13.98,-8.36,;13.98,-6.81,;12.65,-6.05,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062589 CCCCSc1nsnc1OC1CN2CCC1CC2 |(8.64,-14.44,;9.78,-13.42,;9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062590 CCCCOc1nsnc1OCCN(C)C
BDBM50062591 CCSc1nsnc1OC1CN2CCC1CC2 |(9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062592 CCSCc1nsnc1OC1CN2CCC1CC2 |(9.78,-13.42,;9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;8.08,-7.78,;6.56,-7.38,;7.31,-6.04,;6,-6.82,;6,-8.36,)|
BDBM50062593 CCCCCCSc1nsnc1OC1CN2CCC1CC2 |(7.81,-17,;8.96,-15.97,;8.66,-14.47,;9.8,-13.45,;9.5,-11.93,;10.64,-10.9,;10.33,-9.4,;11.48,-8.38,;13,-8.7,;13.77,-7.35,;12.72,-6.2,;11.34,-6.83,;10,-6.06,;8.66,-6.83,;8.66,-8.38,;7.32,-9.14,;6.01,-8.38,;6.01,-6.83,;7.32,-6.05,;6.57,-7.39,;8.1,-7.79,)|
BDBM50062594 COc1nsnc1OC1CN2CCC1CC2 |(10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062595 CCCSc1nsnc1C1CN2CCC1C2 |THB:8:9:15:13.12|
BDBM50062596 C1CN2CCC1C(C2)Oc1cnsn1 |(6.56,-7.38,;8.08,-7.78,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;8.64,-6.82,;8.64,-8.36,;9.99,-6.05,;11.32,-6.82,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,)|
BDBM50062597 CCCCCOc1nsnc1OC1CN2CCC1CC2 |(8.94,-15.94,;8.64,-14.44,;9.78,-13.42,;9.48,-11.91,;10.62,-10.88,;10.31,-9.38,;11.46,-8.36,;12.97,-8.68,;13.74,-7.33,;12.7,-6.19,;11.32,-6.82,;9.99,-6.05,;8.64,-6.82,;8.64,-8.36,;7.31,-9.12,;6,-8.36,;6,-6.82,;7.31,-6.04,;6.56,-7.38,;8.08,-7.78,)|
BDBM50062598 OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1
BDBM50062450 CN1CCN(CC1)c1nnc(-c2ccccc2)c2ccccc12
BDBM50062614 CN(C)CCOC(c1ccccc1)c1ccccc1C
BDBM50065204 Clc1ccccc1C#CCO\N=C1/CN2CCC1C2
BDBM50065205 C#CCC#CCO\N=C1/CN2CCC1C2
BDBM50065206 Clc1cccc(c1)C#CCO\N=C1/CN2CCC1C2
BDBM50065207 C\C(=C\CO\N=C1/CN2CCC1C2)C#C
BDBM50065208 Fc1ccccc1C#CCO\N=C1/CN2CCC1C2
BDBM50065209 C#C\C=C\CO\N=C1/CN2CCC1C2
BDBM50065210 C#CCC#CCC#CCO\N=C1/CN2CCC1C2
BDBM50065211 COc1ccccc1C#CCO\N=C1/CN2CCC1C2
BDBM50065212 C(O\N=C1/CN2CCC1C2)C#Cc1cccs1
BDBM50065213 C#CCO\N=C1/CN2CCC1C2
BDBM50065214 Fc1ccc(cc1)C#CCO\N=C1/CN2CCC1C2
BDBM50065215 CO\N=C1/CN2CCC1C2
BDBM50065216 Clc1ccc(cc1)C#CCO\N=C1/CN2CCC1C2
BDBM50065217 [O-][N+](=O)c1cccc(c1)C#CCO[N-][C+]1CN2CCC1C2
BDBM50065218 C(O\N=C1/CN2CCC1C2)C#Cc1ccsc1
BDBM50065219 C=CCO\N=C1/CN2CCC1C2
BDBM50065220 COc1ccc(cc1)C#CCO\N=C1/CN2CCC1C2
BDBM50065221 C\C(=C/CO\N=C1/CN2CCC1C2)C#C
BDBM50065222 Fc1cccc(c1)C#CCO\N=C1/CN2CCC1C2
BDBM50065223 COc1cccc(c1)C#CCO\N=C1/CN2CCC1C2
BDBM50065224 [#6]\[#6](-[#6])=[#6]\[#6]-[#8]\[#7]=[#6]-1/[#6]-[#7]-2-[#6]-[#6]-[#6]-1-[#6]-2
BDBM50065225 Cc1ccc(cc1)C#CCO\N=C1/CN2CCC1C2
BDBM50065226 C\C(=C/CO\N=C1/CN2CCC1C2)C#Cc1ccccc1
BDBM50065227 C(O\N=C1/CN2CCC1C2)C#Cc1ccccc1
BDBM50064609 CC(=O)OC1CC2CCCC1N2 |TLB:3:4:11:9.8.7|
BDBM50064612 CN1C2CC(OC(C)=O)C1CCC2 |THB:5:4:1:10.12.11|
BDBM50064613 COC(=O)C1CC2CCCC1N2 |THB:2:4:11:9.8.7|
BDBM50064614 COC(=O)C1=CCC2CCC1N2C |t:4,THB:2:4:11:9.8|
BDBM50064176 COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
BDBM50067479 C[C@H]1OCC2(CN3CCC2C3)O1 |TLB:3:4:10:8.7,THB:11:4:10:8.7|
BDBM50073499 CCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:8|
BDBM50073500 CCN1CC[C@H]([C@H](C1)C(=O)OC1CCCCC1)c1ccccc1
BDBM50073501 CCN1CCC(=C(C1)C(=O)OCCc1ccc(C)cc1)c1ccccc1 |c:5|
BDBM50073503 CCN1CCC(=C(C1)C(=O)OC1CCCCC1)c1ccccc1 |c:5|
BDBM50073504 CCN1CC=C(C(C1)C(=O)OCC(C)C)c1ccccc1 |c:4|
BDBM50073444 Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1
BDBM50073449 CCN1CCC(=C(C1)C(=O)OCCCc1ccccc1)c1ccccc1 |c:5|
BDBM50073472 CCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:6|
BDBM50073473 CCN1CC=C(C(C1)C(=O)OCCc1ccc(C)cc1)c1ccccc1 |c:4|
BDBM50073474 CCN1CCC(=C(C1)C(=O)Oc1ccccc1)c1ccccc1 |c:5|
BDBM50073475 CCOC(=O)C1CN(CC)CC=C1c1ccccc1 |c:11|
BDBM50073476 CCN1CC=C(C(C1)C(=O)OCCC1CCCCC1)c1ccccc1 |c:4|
BDBM50073477 CCN1CCC(=C(C1)C(=O)OCCC1CCCCC1)c1ccccc1 |c:5|
BDBM50073478 CCN1CCC(=C(C1)C(=O)OCCCCc1ccccc1)c1ccccc1 |c:5|
BDBM50073479 CCN1CC=C(C(C1)C(=O)OC1CCCCC1)c1ccccc1 |c:4|
BDBM50073480 CCN1CC=C(C(C1)C(=O)OCCCCCc1ccccc1)c1ccccc1 |c:4|
BDBM50073481 CCN1CCC(=C(C1)C(=O)OCC(C)C)c1ccccc1 |c:5|
BDBM50073482 CCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1 |c:14|
BDBM50073483 CCN1CC[C@H]([C@H](C1)C(=O)OCCc1ccccc1)c1ccccc1
BDBM50073484 CCCOC(=O)C1CN(CC)CC=C1c1ccccc1 |c:12|
BDBM50073485 CCN1CCC(=C(C1)C(=O)OCCCC1CCCCC1)c1ccccc1 |c:5|
BDBM50073486 CCN1CC=C(C(C1)C(=O)OCCCc1ccccc1)c1ccccc1 |c:4|
BDBM50073487 CCCCCCCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:13|
BDBM50073488 CCN1CC=C(C(C1)C(=O)OCc1ccccc1)c1ccccc1 |c:4|
BDBM50073489 CCN1CCC(=C(C1)C(=O)OCCc1ccc(OC)cc1)c1ccccc1 |c:5|
BDBM50073490 CCN1CCC(=C(C1)C(=O)OCc1ccccc1)c1ccccc1 |c:5|
BDBM50073491 CCN1CC=C(C(C1)C(=O)OCCCCc1ccccc1)c1ccccc1 |c:4|
BDBM50073492 CCN1CCC(=C(C1)C(=O)OCCc1ccccc1)c1ccccc1 |c:5|
BDBM50073450 CCN1CC=C(C(C1)C(=O)OC)c1ccccc1 |c:4|
BDBM50073451 CCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:7|
BDBM50073452 CCN1CC=C(C(C1)C(=O)Oc1ccccc1)c1ccccc1 |c:4|
BDBM50073453 CCN1CC[C@H]([C@@H](C1)C(=O)OC1CCCCC1)c1ccccc1
BDBM50073454 CCN1CCC(=C(C1)C(=O)OCC1CCCCC1)c1ccccc1 |c:5|
BDBM50073455 CCCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1 |c:19|
BDBM50073456 CCN1CC=C(C(C1)C(=O)OCC(c1ccccc1)c1ccccc1)c1ccccc1 |c:4|
BDBM50073457 CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1 |c:15|
BDBM50073493 CCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:5|
BDBM50073495 CCN1CC=C(C(C1)C(=O)OCCc1ccc(OC)cc1)c1ccccc1 |c:4|
BDBM50073458 CCN1CCC(=C(C1)C(=O)OC)c1ccccc1 |c:5|
BDBM50073459 CCN1CC=C(C(C1)C(=O)OCCCC1CCCCC1)c1ccccc1 |c:4|
BDBM50073496 CCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1 |c:17|
BDBM50073497 CCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1 |c:16|
BDBM50073498 CCN1CC=C(C(C1)C(=O)OCC1CCCCC1)c1ccccc1 |c:4|
BDBM50073460 CCN1CCC(=C(C1)C(=O)OCCCCCc1ccccc1)c1ccccc1 |c:5|
BDBM50073461 CCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1 |c:18|
BDBM50073462 CCCCCc1noc(n1)C1CN(CC)CC=C1c1ccccc1 |c:17|
BDBM50073463 CCN1CCC(=C(C1)C(=O)OCC(c1ccccc1)c1ccccc1)c1ccccc1 |c:5|
BDBM50073464 CCCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:9|
BDBM50073465 CCCCCCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:12|
BDBM50073466 CCCCOC(=O)C1CN(CC)CC=C1c1ccccc1 |c:13|
BDBM50073467 CCN1CC=C(C(C1)C(=O)OCCc1ccccc1)c1ccccc1 |c:4|
BDBM50073468 CCCCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:10|
BDBM50073469 CCCCCCCCOC(=O)C1=C(CCN(CC)C1)c1ccccc1 |t:11|
BDBM50073470 CCCCCCOC(=O)[C@H]1CN(CC)CC[C@H]1c1ccccc1
BDBM50073471 CCCCCc1noc(n1)C1=C(CCN(CC)C1)c1ccccc1 |t:11|
BDBM50072214 C(Oc1nsnc1[C@H]1CN2CCC1C2)C#Cc1ccccc1
BDBM50072215 CN1CCC=C(C1)c1nsnc1OCC#Cc1ccccc1 |c:4|
BDBM50072220 C(Oc1nsnc1[C@@H]1C[N@]2C[C@@H]1CCC2)C#Cc1ccccc1
BDBM50072224 C(Sc1nsnc1[C@@H]1C[N@]2C[C@@H]1CCC2)C#Cc1ccccc1
BDBM50072225 C(Sc1nsnc1[C@H]1C[N@]2C[C@@H]1CCC2)C#Cc1ccccc1
BDBM50072226 C(Oc1nsnc1[C@@H]1CN2CC[C@H]1C2)C#Cc1ccccc1
BDBM50072227 C(Oc1nsnc1[C@H]1C[N@]2C[C@@H]1CCC2)C#Cc1ccccc1
BDBM50072228 C(Oc1nsnc1C1CN2CCC1CC2)C#Cc1ccccc1 |(14.79,-5.45,;13.26,-5.32,;12.37,-6.6,;12.89,-8.07,;11.66,-9,;10.38,-8.12,;10.82,-6.64,;9.88,-5.4,;8.44,-5.96,;7.22,-5.01,;8.49,-3.99,;8.96,-4.86,;10.1,-3.86,;8.91,-2.91,;7.44,-3.72,;15.47,-6.86,;16.24,-8.18,;16.99,-9.52,;18.54,-9.52,;19.29,-10.85,;18.51,-12.2,;16.98,-12.2,;16.22,-10.85,)|
BDBM50072229 C(Sc1nsnc1[C@@H]1C[N@@]2CC[C@H]1C2)C#Cc1ccccc1
BDBM50072234 CN1CCC=C(C1)c1nsnc1OCCCCc1ccccc1 |c:4|
BDBM50216130 [I-].CCOC(=O)C1=C(C)[N+](C)(C)c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c12 |c:5|
BDBM50071169 CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5ccccc45)Cc3c12
BDBM50071170 CCOC(=O)c1c[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c12
BDBM50071171 CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c12
BDBM50071172 CCCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c12
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
BDBM50071174 CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(Oc6ccccc6)ccc45)Cc3c12
BDBM50071175 CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cccc(C)c45)Cc3c12
BDBM50071176 COC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5ccccc45)Cc3c12
BDBM50071177 CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(C)ccc45)Cc3c12
BDBM50071178 COc1ccc2C3Oc4ccc5[nH]c(C)cc5c4CN3CCc2c1
BDBM50071179 COC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c12
BDBM50071180 CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5ccc(OC)cc45)Cc3c12
BDBM50071181 CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(OC)c(OC)cc45)Cc3c12
BDBM50071182 CCOC(=O)c1c[nH]c2ccc3OC4N(CCc5cc(OC)c(OC)cc45)Cc3c12
BDBM50071184 COc1ccc2C3Oc4ccc5[nH]c(C)c(C(=O)OC(C)C)c5c4CN3CCc2c1
BDBM50071185 COc1cc2CCN3Cc4c(OC3c2cc1OC)ccc1[nH]c(C)cc41
BDBM50071186 CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(OCC)ccc45)Cc3c12
BDBM50076075 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCCC3C)[C@@H]12
BDBM50076076 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCSCC3)[C@@H]12
BDBM50076077 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCOCC3)[C@@H]12
BDBM50076078 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CC(C)NC(C)C3)[C@@H]12
BDBM50076079 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CC(C)NCC3C)[C@@H]12
BDBM50076080 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC(O)C3)[C@@H]12
BDBM50076081 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN[C@@H](C)C3)[C@@H]12
BDBM50076082 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC(C)C3)[C@@H]12
BDBM50076083 CCC1CCCCN1CCC[C@H]1[C@H]2[C@H](C)OC(=O)[C@H]2C[C@H]2CCCC[C@H]12
BDBM50076084 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC(C)(C)C3)[C@@H]12
BDBM50076085 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(C)CC3)[C@@H]12
BDBM50076086 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCc4ccccc4C3)[C@@H]12
BDBM50076087 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CC(C)OC(C)C3)[C@@H]12
BDBM50076088 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCNC34CC5CC(CC(C5)C3)C4)[C@@H]12 |TLB:25:20:27:24.26.23,25:24:27:20.19.21,THB:23:24:19:22.27.21,23:22:19:24.26.25|
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
BDBM50076090 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC4CCCCC34)[C@@H]12
BDBM50076091 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3C)[C@@H]12
BDBM50076092 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCNCC3)[C@@H]12
BDBM50076093 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCC(CC3)N3CCCCC3)[C@@H]12
BDBM50076094 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCC(C)CC3)[C@@H]12
BDBM50076095 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(CC3)C(=O)OC(C)(C)C)[C@@H]12
BDBM50076096 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCCC3)[C@@H]12
BDBM50076097 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCC(O)CC3)[C@@H]12
BDBM50076098 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(CC3)C3CCCCC3)[C@@H]12
BDBM50076099 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN[C@H](C)C3)[C@@H]12
BDBM50074279 C(CN1CCOCC1)Nc1ccc(nn1)-c1ccccc1
BDBM50074280 N#Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1
BDBM50074285 C(CN1CCOCC1)Nc1nnc(cc1-c1ccccc1)-c1ccccc1
BDBM50074289 Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1
BDBM50079527 CN(C)CC\C=C1\c2ccccc2COc2ccccc12
BDBM50079583 CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2 |TLB:13:14:20:18.17|
BDBM50079584 CCCCCCOc1nccnc1OC1CN2CCC1C2 |THB:13:14:20:18.17|
BDBM50079585 CCCCCCOc1nccnc1SC1CN2CCC1C2 |THB:13:14:20:18.17|
BDBM50079586 CCCCCCSc1cncc(OC2CN3CCC2C3)n1 |THB:12:13:19:17.16|
BDBM50079714 [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](=O)[C@@]([#8])([#6]-1-[#6]-[#6]-[#6]-[#6]-1)c1ccccc1
BDBM50079587 CNC(=O)O[C@@H]1CN2CCC1C2 |THB:4:5:11:9.8|
BDBM50079588 CCCCCCOc1nccnc1O[C@@H]1CN2CCC1C2 |THB:13:14:20:18.17|
BDBM50079589 CCCCCCSc1nccnc1SC1CN2CCC1C2 |THB:13:14:20:18.17|
BDBM50079590 C1CN2CC1[C@@H](C2)Oc1cnccn1 |THB:7:5:3:0.1|
BDBM50079591 CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2 |THB:13:14:20:18.17|
BDBM50079592 CCCCCCSc1nccnc1OC1CN2CCC1C2 |THB:13:14:20:18.17|
BDBM50079593 CCCCCCOc1nccnc1O[C@H]1CN2CCC1C2 |THB:13:14:20:18.17|
BDBM50079594 CCCCCCSc1nccnc1O[C@@H]1CN2CCC1C2 |THB:13:14:20:18.17|
BDBM50078061 CN1CCN(CC1)C1=Nc2ccccc2Sc2ccc(OS(=O)(=O)C(F)(F)F)cc12 |t:8|
BDBM50078062 CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(OS(=O)(=O)C(F)(F)F)cc12 |t:8|
BDBM50078063 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccc(OS(=O)(=O)C(F)(F)F)cc12 |t:8|
BDBM50078065 CN1CCN(CC1)C1=Nc2cc(OS(C)(=O)=O)ccc2Nc2ccccc12 |t:8|
BDBM50078066 CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(OS(C)(=O)=O)cc12 |t:8|
BDBM50081724 CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(C=C2CN3CCC2CC3)on1 |w:17.17,(10.93,-19.04,;11.84,-17.74,;13.3,-17.06,;12.42,-19.09,;11.06,-16.38,;9.51,-16.38,;8.73,-17.71,;8.73,-15.02,;7.17,-15.02,;6.42,-13.66,;4.89,-13.66,;4.12,-14.99,;4.87,-16.32,;6.4,-16.34,;2.59,-14.98,;1.7,-13.72,;.23,-14.2,;-1.12,-13.4,;-2.49,-14.18,;-2.49,-15.7,;-3.82,-16.48,;-3.08,-14.7,;-4.56,-15.11,;-3.82,-13.4,;-5.14,-14.18,;-5.14,-15.7,;.21,-15.72,;1.66,-16.21,)|
BDBM50081725 COc1ccc(COc2ccc(cc2OCc2ccc(OC)cc2)-c2cc(\C=C3/CN4CCC3CC4)on2)cc1 |(16.41,-12.32,;15.64,-13.64,;14.09,-13.64,;13.32,-14.98,;11.77,-14.96,;11.02,-13.61,;9.47,-13.61,;8.68,-14.93,;7.13,-14.93,;6.38,-13.57,;4.87,-13.57,;4.09,-14.9,;4.84,-16.22,;6.36,-16.24,;7.13,-17.59,;6.36,-18.92,;7.12,-20.27,;6.33,-21.6,;7.09,-22.94,;8.63,-22.95,;9.41,-24.29,;10.95,-24.29,;9.42,-21.6,;8.65,-20.27,;2.58,-14.89,;1.69,-13.64,;.23,-14.11,;-1.12,-13.32,;-2.47,-14.09,;-2.47,-15.6,;-3.8,-16.38,;-5.11,-15.6,;-5.11,-14.09,;-3.8,-13.32,;-4.53,-15.01,;-3.06,-14.61,;.2,-15.63,;1.65,-16.11,;11.79,-12.29,;13.32,-12.29,)|
BDBM50081728 COc1ccc(COc2ccc(cc2)-c2cc(\C=C3\CN4CCC3CC4)on2)cc1 |(27.23,-4.04,;28.76,-3.82,;29.69,-5.04,;31.24,-4.84,;32.18,-6.07,;31.6,-7.5,;32.55,-8.72,;34.08,-8.52,;35.01,-9.72,;36.53,-9.53,;37.47,-10.74,;36.89,-12.16,;35.37,-12.37,;34.43,-11.14,;37.81,-13.37,;37.39,-14.82,;38.66,-15.69,;38.69,-17.24,;37.34,-18.01,;37.34,-19.53,;36,-20.3,;34.69,-19.53,;34.69,-18.01,;36,-17.24,;35.27,-18.94,;36.75,-18.53,;39.85,-14.75,;39.34,-13.32,;30.07,-7.71,;29.11,-6.5,)|
BDBM50081730 COc1ccc(COc2ccc(cc2OCc2ccc(OC)cc2)-c2cc(\C=C3\CN4CCC3C4)on2)cc1
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
BDBM50081731 COc1ccc(COc2ccc(cc2OCc2ccc(OC)cc2)-c2cc(\C=C3\CN4CCC3CC4)on2)cc1 |(27.17,-4.04,;28.72,-3.81,;29.65,-5.04,;31.2,-4.83,;32.13,-6.06,;31.55,-7.48,;32.49,-8.71,;34.02,-8.51,;34.97,-9.71,;34.39,-11.13,;35.32,-12.35,;36.83,-12.15,;37.41,-10.73,;36.48,-9.51,;37.06,-8.09,;38.61,-7.87,;39.19,-6.45,;40.72,-6.25,;41.31,-4.81,;40.37,-3.59,;40.95,-2.17,;39.99,-.95,;38.82,-3.81,;38.24,-5.23,;37.76,-13.35,;37.34,-14.8,;38.61,-15.67,;38.64,-17.21,;37.29,-17.99,;37.29,-19.5,;35.95,-20.27,;34.64,-19.5,;34.64,-17.99,;35.95,-17.21,;35.22,-18.91,;36.69,-18.5,;39.8,-14.73,;39.28,-13.31,;30.03,-7.7,;29.07,-6.49,)|
BDBM50081732 CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(C=C2CN3CCC2CC3)on1 |w:17.17,(36.02,-4.34,;34.43,-4.44,;33.01,-3.7,;35.15,-3.15,;33.85,-5.87,;34.8,-7.11,;36.35,-6.9,;34.21,-8.55,;35.16,-9.76,;34.58,-11.19,;35.51,-12.42,;37.04,-12.21,;37.62,-10.79,;36.68,-9.57,;37.97,-13.42,;37.54,-14.88,;38.82,-15.75,;38.85,-17.31,;37.49,-18.09,;37.49,-19.61,;36.15,-20.39,;36.9,-18.61,;35.42,-19.02,;36.15,-17.31,;34.83,-18.09,;34.83,-19.61,;40.02,-14.81,;39.5,-13.38,)|
BDBM50081734 COc1ccc(COc2ccc(cc2OCc2ccc(OC)cc2)-c2cc(\C=C3/CN4CCC3C4)on2)cc1
BDBM50081736 COc1ccc(COc2ccc(cc2)-c2cc(\C=C3/CN4CCC3CC4)on2)cc1 |(16.5,-12.38,;15.72,-13.71,;14.17,-13.71,;13.39,-15.04,;11.83,-15.04,;11.08,-13.68,;9.52,-13.68,;8.72,-15.01,;7.17,-15.01,;6.39,-16.32,;4.87,-16.3,;4.11,-14.98,;4.89,-13.65,;6.41,-13.65,;2.59,-14.96,;1.7,-13.71,;.23,-14.19,;-1.12,-13.39,;-2.48,-14.17,;-2.48,-15.69,;-3.82,-16.47,;-5.14,-15.69,;-5.14,-14.17,;-3.82,-13.39,;-4.56,-15.09,;-3.08,-14.68,;.21,-15.71,;1.66,-16.19,;11.83,-12.35,;13.39,-12.35,)|
BDBM50080448 CN1C2CCC1CC(C2)OC(c1ccccc1)c1cccc(Cl)c1 |THB:9:7:1:3.4|
BDBM50084050 CN1C2CCC1C=C(C2)c1cccc(Cl)n1 |c:7,THB:9:7:1:4.3|
BDBM50084051 CN1C2CCC1C=C(C2)c1ccc(Cl)nc1 |c:7,THB:9:7:1:4.3|
BDBM50083651 CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
BDBM50083652 CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
BDBM50084959 CN1CCC2(COc3cc4CCN(C(=O)c5ccc(cc5)-c5ccc(cc5C)-c5noc(C)n5)c4cc23)CC1
BDBM50084717 COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7|
BDBM50086042 CC(C)[C@@H](N)CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:14:12:6:8.9|
BDBM50086045 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2Cc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50086046 CC(C)[C@H](N)CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:14:12:6:8.9|
BDBM50086047 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2C\C=C\c1ccccc1)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50086049 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2Cc1cccc2ccccc12)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50086050 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCC=C)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50089786 O=C(OC1CC2CCCC1N2)c1ccccc1 |THB:2:3:10:8.7.6|
BDBM50089787 CN1C2CC(OC(=O)c3ccccc3)C1CCC2 |TLB:5:4:1:15.17.16|
BDBM50089788 O=C(OC1CC2CCCC1N2)C1CCCCC1 |THB:2:3:10:8.7.6|
BDBM50089789 CCC(=O)OC1CC2CCCC1N2C |THB:4:5:12:10.8.9|
BDBM50089790 CN1C2CC(OC(=O)C3CCCCC3)C1CCC2 |TLB:5:4:1:15.17.16|
BDBM50089791 [O-][N+](=O)c1ccc(cc1)C(=O)OC1CC2CCCC1N2 |THB:11:12:19:17.16.15|
BDBM50089794 CN1C2CC(OC(=O)OCC(Cl)(Cl)Cl)C1CCC2 |TLB:5:4:1:15.17.16|
BDBM50089797 CCC(=O)OC1CC2CCCC1N2 |THB:4:5:12:10.9.8|
BDBM50094703 Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
BDBM50092957 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCNCC1
BDBM50092958 CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
BDBM50092959 CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
BDBM50092965 CCCC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
BDBM50092983 CC(N1CCN(CC1)C1CCCCC1)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)S(C)(=O)=O
BDBM50092984 CC(N1CCN(CC1)C1CCCCC1)c1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1
BDBM50092985 COc1ccc(cc1)S(=O)c1ccc(cc1)C(N1CCN(CC1)C1CCCCC1)C(N)=O
BDBM50092986 COc1ccc(cc1)S(=O)c1ccc(cc1)C(C1CCCCC1)N1CCN(CC1)C1CCCCC1
BDBM50092987 CC(N1CCN(CC1)C1CCCCC1)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
BDBM50092988 CC(N1CCN(C)CC1)c1ccc(cc1)S(=O)(=O)c1ccccc1
BDBM50092989 CC(N1CCN(CC1)C1CCCCC1)c1ccc(cc1)S(=O)(=O)c1ccccc1
BDBM50092990 CC(N1CCNCC1)c1ccc(cc1)S(=O)(=O)c1ccccc1
BDBM50092991 CCOC(=O)N1CCN(CC1)C(C)c1ccc(cc1)S(=O)(=O)c1ccccc1
BDBM50092992 CC(N1CCN(CCO)CC1)c1ccc(cc1)S(=O)(=O)c1ccccc1
BDBM50092993 COc1ccc(cc1)S(=O)c1ccc(cc1)C(N1CCN(CC1)C1CCCCC1)C(F)(F)F
BDBM50092994 CC(N1CCN(CC1)c1ccccc1)c1ccc(cc1)S(=O)(=O)c1ccccc1
BDBM50092995 CC(N1CCN(CC1)C1CCCCC1)c1ccc(cc1)S(=O)(=O)c1ccc(C)cc1
BDBM50092996 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)N1CCN(CC1)C1CCCCC1
BDBM50092313 COc1ccc(cc1)S(=O)c1ccc(cc1)C(C)C1CCN(CC1)C1CCCCC1
BDBM50092314 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)C1CCN(CC1)C1CCCCC1
BDBM50092315 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C#N)C1CCN(CC1)C1CCCCC1
BDBM50092317 COc1ccc(cc1)S(=O)c1ccc(cc1)C(C#N)N1CCN(CC1)C1CCCCC1
BDBM50092319 COc1ccc(cc1)S(=O)c1ccc(cc1)C(C)N1CCN(CC1)C1CCCCC1
BDBM50092320 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C#N)N1CCN(CC1)C1CCCCC1
BDBM50092321 COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCCCC1
BDBM50092322 COc1ccc(Sc2ccc(cc2)C(=C)C2CCN(CC2)C2CCCCC2)cc1
BDBM50095653 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCN(Cc2cccc(F)c2)CC1)c1ccccc1
BDBM50095654 [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](=O)[C@@]([#8])([#6@@H]-1-[#6]-[#6]C(F)(F)[#6]-1)c1ccccc1
BDBM50095655 Nc1ccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)cc1
BDBM50095656 Cc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
BDBM50095657 Nc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1
BDBM50095658 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCN(CC2CCCCC2)CC1)c1ccccc1
BDBM50095659 Cc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1
BDBM50095660 Cc1cccc(CN2CCC(CC2)NC(=O)C(O)(C2CCCC2)c2ccccc2)n1
BDBM50095661 OC(C1CCCC1)(C(=O)NC1CCN(Cc2ccccc2)CC1)c1ccccc1
BDBM50095662 Cc1cccc(CN2CCC(CC2)NC(=O)C(O)(C2CCCC2)c2ccccc2)c1
BDBM50095663 OC(C1CCCC1)(C(=O)NC1CCN(Cc2cccnc2)CC1)c1ccccc1
BDBM50095664 Nc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
BDBM50095665 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCN(Cc2ccoc2)CC1)c1ccccc1
BDBM50095666 OC(C1CCCC1)(C(=O)NC1CCN(Cc2ccncc2)CC1)c1ccccc1
BDBM50095667 OC(C1CCCC1)(C(=O)NC1CCN(CC2CCCCCCC2)CC1)c1ccccc1
BDBM50095668 [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](=O)[C@@]([#8])([#6@H]-1-[#6]-[#6]C(F)(F)[#6]-1)c1ccccc1
BDBM50095669 [#6]\[#6](-[#6])=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](=O)[C@@]([#8])([#6@H]-1-[#6]-[#6]-[#6@H](F)-[#6]-1)c1ccccc1
BDBM50095670 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCN(Cc2ccccc2)CC1)c1ccccc1
BDBM50095671 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCN(Cc2ccsc2)CC1)c1ccccc1
BDBM50095672 OC(C1CCCC1)(C(=O)NC1CCN(CC2CCCCCC2)CC1)c1ccccc1
BDBM50095673 OC(C1CCCC1)(C(=O)NC1CCN(Cc2ccccn2)CC1)c1ccccc1
BDBM50095674 NCc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
BDBM50095675 COc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
BDBM50095676 Cc1ccc(CN2CCC(CC2)NC(=O)C(O)(C2CCCC2)c2ccccc2)cc1
BDBM50095677 OC(C1CCCC1)(C(=O)NC1CCN(Cc2ccsc2)CC1)c1ccccc1
BDBM50095678 OC(C1CCCC1)(C(=O)NC1CCN(Cc2ccoc2)CC1)c1ccccc1
BDBM50095679 Oc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
BDBM50095680 Cc1cc(CN2CCC(CC2)NC(=O)C(O)(C2CCCC2)c2ccccc2)cs1
BDBM50095681 Cc1ccccc1CN1CCC(CC1)NC(=O)C(O)(C1CCCC1)c1ccccc1
BDBM50095682 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCN(Cc2ccccn2)CC1)c1ccccc1
BDBM50095683 COc1cccc(CN2CCC(CC2)NC(=O)C(O)(C2CCCC2)c2ccccc2)c1
BDBM50095684 OC(C1CCCC1)(C(=O)NC1CCN(CC2CCCC2)CC1)c1ccccc1
BDBM50095685 Nc1ccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)cc1F
BDBM50095686 [#6]\[#6](-[#6])=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](=O)[C@@]([#8])([#6@H]-1-[#6]-[#6]-[#6@H](-[#8])-[#6]-1)c1ccccc1
BDBM50095687 OCc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
BDBM50095688 [#6]\[#6](-[#6])=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](=O)[C@@]([#8])([#6@H]-1-[#6]-[#6]-[#6@@H](F)-[#6]-1)c1ccccc1
BDBM50095689 OC(C1CCCC1)(C(=O)NC1CCN(CC2CCCCC2)CC1)c1ccccc1
BDBM50095690 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCN(CC2CCCCCC2)CC1)c1ccccc1
BDBM50095691 Nc1ccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)nc1
BDBM50096179 Clc1cccc(c1)C(OC1CC2CCC(C1)N2Cc1ccccc1)c1ccccc1 |TLB:8:9:16:12.13,17:16:9.15.10:12.13|
BDBM50096180 CCCCc1cccc(c1)N1C2CCC1CC(C2)OC(c1ccccc1)c1cccc(Cl)c1 |TLB:8:10:16.15.17:12.13,THB:18:16:10:12.13|
BDBM50096181 Clc1cccc(c1)C(OC1CC2CCC(C1)N2CC=C)c1ccccc1 |TLB:8:9:16:12.13,17:16:9.10.15:12.13|
BDBM50096182 CCCc1cccc(c1)N1C2CCC1CC(C2)OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |TLB:7:9:15.14.16:11.12,THB:17:15:9:11.12|
BDBM50096183 Clc1ccc(cc1)C(OC1CC2CCC(C1)N2)c1ccc(Cl)cc1 |TLB:8:9:16:12.13|
BDBM50096184 Clc1ccc(cc1)C(OC1CC2CCC(C1)N2Cc1ccccc1)c1ccc(Cl)cc1 |TLB:8:9:16:12.13,17:16:9.15.10:12.13|
BDBM50096185 Clc1ccc(cc1)C(OC1CC2CCC(C1)N2CC=C)c1ccccc1 |TLB:17:16:9.10.15:12.13,8:9:16:12.13|
BDBM50096186 CCCCc1cccc(c1)N1C2CCC1CC(C2)OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |TLB:8:10:16.15.17:12.13,THB:18:16:10:12.13|
BDBM50096187 CCCc1cccc(c1)N1C2CCC1CC(C2)OC(c1ccccc1)c1cccc(Cl)c1 |TLB:7:9:15.14.16:11.12,THB:17:15:9:11.12|
BDBM50096188 Clc1cccc(c1)C(OC1CC2CCC(C1)N2)c1ccccc1 |TLB:8:9:16:12.13|
BDBM50096189 CCCCc1cccc(c1)N1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(Cl)cc1 |TLB:8:10:16.15.17:12.13,THB:18:16:10:12.13|
BDBM50096190 Clc1ccc(cc1)C(OC1CC2CCC(C1)N2)c1ccccc1 |TLB:8:9:16:12.13|
BDBM50096191 Clc1ccc(cc1)C(OC1CC2CCC(C1)N2Cc1ccccc1)c1ccccc1 |TLB:8:9:16:12.13,17:16:9.15.10:12.13|
BDBM50096192 CCCc1cccc(c1)N1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(Cl)cc1 |TLB:7:9:15.14.16:11.12,THB:17:15:9:11.12|
BDBM50096193 Clc1ccc(cc1)C(OC1CC2CCC(C1)N2CC=C)c1ccc(Cl)cc1 |TLB:17:16:9.10.15:12.13,8:9:16:12.13|
BDBM50095890 OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
BDBM50101075 COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7|
BDBM50099888 CCc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099889 C=Cc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099891 FC(F)(F)c1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099894 CCCc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099895 C(N1CCN(CC1)c1ccc(cc1)-c1ccccc1)c1c[nH]c2ncccc12
BDBM50107327 Nc1ccc(CCCCN2C3CCC2CC(C3)OC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 |THB:17:15:9:11.12|
BDBM50107329 [O-][N+](=O)c1ccc(CCCCN2C3CCC2CC(C3)OC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 |THB:19:17:11:13.14|
BDBM50107330 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCCCc1ccccc1)c1ccc(F)cc1 |TLB:8:9:16:12.13|
BDBM50105707 Brc1cc(CO\N=C\C2C[NH+]3CCC2CC3)on1 |(17.13,-1.98,;15.61,-1.7,;14.49,-2.76,;13.14,-2.01,;11.82,-2.81,;10.47,-2.06,;9.15,-2.85,;7.8,-2.11,;6.48,-2.9,;6.53,-4.44,;5.22,-5.25,;4.44,-3.9,;5.61,-3.74,;5.21,-2.25,;3.82,-2.97,;3.86,-4.52,;13.46,-.49,;14.96,-.31,)|
BDBM50105708 Clc1cc(CO\N=C\C2C[NH+]3CCC2C3)on1
BDBM50105709 N#Cc1cc(CO\N=C\C2C[NH+]3CCC2CC3)on1 |(18.63,-2.27,;17.13,-1.98,;15.61,-1.7,;14.49,-2.76,;13.14,-2.01,;11.82,-2.81,;10.47,-2.06,;9.15,-2.85,;7.8,-2.11,;6.48,-2.9,;6.53,-4.44,;5.22,-5.25,;4.44,-3.9,;5.62,-3.75,;5.21,-2.25,;3.82,-2.97,;3.86,-4.52,;13.46,-.49,;14.96,-.31,)|
BDBM50105710 Clc1cc(CO\N=C2/C[NH+]3CCC2CC3)on1 |(15.7,-.91,;14.31,-1.57,;12.96,-.82,;11.85,-1.87,;10.37,-1.43,;9.26,-2.49,;7.78,-2.05,;6.51,-2.89,;6.56,-4.43,;5.26,-5.23,;4.16,-4.14,;5.65,-3.74,;5.24,-2.24,;3.85,-2.96,;3.89,-4.51,;12.52,-3.26,;14.02,-3.07,)|
BDBM50105711 N#Cc1cc(CO\N=C\C2C[NH+]3CCC2C3)on1
BDBM50105712 Clc1cc(CO\N=C2/C[NH+]3CCC2C3)on1
BDBM50105713 N#Cc1cc(CO\N=C2/C[NH+]3CCC2CC3)on1 |(16.53,-.26,;15.13,-.92,;13.75,-1.57,;12.38,-.82,;11.28,-1.87,;9.79,-1.43,;8.68,-2.49,;7.2,-2.05,;5.93,-2.9,;5.97,-4.43,;4.67,-5.24,;3.31,-4.52,;3.27,-2.97,;4.64,-2.24,;5.06,-3.74,;3.57,-4.15,;11.94,-3.27,;13.44,-3.08,)|
BDBM50105714 COc1cc(CO\N=C\C2C[NH+]3CCC2CC3)on1 |(18.11,-.82,;17.11,-1.99,;15.6,-1.7,;14.48,-2.76,;13.13,-2.01,;11.82,-2.8,;10.46,-2.06,;9.14,-2.85,;7.79,-2.11,;6.48,-2.9,;6.53,-4.44,;5.22,-5.24,;4.12,-4.15,;5.62,-3.75,;5.2,-2.25,;3.82,-2.97,;3.85,-4.52,;13.45,-.49,;14.95,-.31,)|
BDBM50105715 Brc1cc(CO\N=C\C2C[NH+]3CCC2C3)on1
BDBM50105716 Brc1cc(CO\N=C2/C[NH+]3CCC2C3)on1
BDBM50105717 COc1cc(CO\N=C2/C[NH+]3CCC2C3)on1
BDBM50105718 COc1cc(CO\N=C2/C[NH+]3CCC2CC3)on1 |(15.86,.57,;15.72,-.95,;14.32,-1.59,;12.96,-.84,;11.86,-1.9,;10.38,-1.46,;9.27,-2.51,;7.8,-2.07,;6.53,-2.91,;6.58,-4.46,;5.28,-5.25,;4.18,-4.16,;5.66,-3.76,;5.25,-2.27,;3.88,-2.99,;3.92,-4.53,;12.52,-3.3,;14.02,-3.09,)|
BDBM50105719 Clc1cc(CO\N=C\C2C[NH+]3CCC2CC3)on1 |(17.13,-1.98,;15.61,-1.7,;14.49,-2.76,;13.14,-2.01,;11.82,-2.81,;10.47,-2.06,;9.15,-2.85,;7.8,-2.11,;6.48,-2.9,;6.53,-4.44,;5.22,-5.25,;3.86,-4.52,;3.82,-2.97,;5.21,-2.25,;5.61,-3.74,;4.13,-4.15,;13.46,-.49,;14.96,-.31,)|
BDBM50105720 COc1cc(CO\N=C\C2C[NH+]3CCC2C3)on1
BDBM50105721 Brc1cc(CO\N=C2/C[NH+]3CCC2CC3)on1 |(15.66,-.91,;14.26,-1.57,;12.91,-.82,;11.8,-1.87,;10.33,-1.43,;9.21,-2.49,;7.73,-2.05,;6.47,-2.89,;6.51,-4.43,;5.21,-5.23,;4.12,-4.14,;5.6,-3.74,;5.19,-2.24,;3.81,-2.96,;3.85,-4.51,;12.47,-3.26,;13.98,-3.07,)|
BDBM50105722 N#Cc1cc(CO\N=C2/C[NH+]3CCC2C3)on1
BDBM261732 Cn1cc(cn1)-c1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)c(F)c3ccccc23)cn1 |r|
BDBM50106312 CN1C2CCC1CC(CCNC(c1ccccc1)c1ccccc1)C2 |TLB:0:1:3.4:24.6.7,THB:8:7:1:3.4|
BDBM50106313 CN1C2CCC1CC(CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C2 |TLB:0:1:7.27.6:3.4,THB:8:7:1:3.4|
BDBM50106314 C(CN1C2CCC1CC(CCOC(c1ccccc1)c1ccccc1)C2)Cc1ccccc1 |THB:9:8:2:4.5|
BDBM50106315 CN1C2CCC1CC(C2)=CCOC(c1ccccc1)c1ccccc1 |THB:9:7:1:3.4|
BDBM50106316 Fc1ccc(cc1)C(OCCC1CC2CCC(C1)N2CCCc1ccccc1)c1ccc(F)cc1 |TLB:10:11:18:14.15|
BDBM50106317 CN1C2CCC1CC(C2)=CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:0:1:7.8.6:3.4,THB:9:7:1:3.4|
BDBM50106318 CN1C2CCC1CC(CCOC(c1ccccc1)c1ccccc1)C2 |THB:8:7:1:3.4|
BDBM50106319 CN1C2CCC1CC(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2 |THB:8:7:1:3.4|
BDBM50106320 CN1C2CCC1CC(C2)=CCOC(c1ccc(F)cc1)c1ccc(F)cc1 |THB:9:7:1:3.4|
BDBM50106321 CN1C2CCC1CC(CC(=O)NC(c1ccccc1)c1ccccc1)C2 |TLB:0:1:7.25.6:3.4,THB:8:7:1:3.4|
BDBM50106322 CN1C2CCC1CC(C2)=CC(=O)NC(c1ccccc1)c1ccccc1 |TLB:0:1:7.8.6:3.4,THB:9:7:1:3.4|
BDBM50106323 CN1C2CCC1CC(CCNC(c1ccc(F)cc1)c1ccc(F)cc1)C2 |TLB:0:1:3.4:26.6.7,THB:8:7:1:3.4|
BDBM50106485 COc1ccccc1CN1CCC(CC1)C1CCN(CCCCCCCCN2CCC(CC2)C2CCN(Cc3ccccc3OC)CC2)CC1
BDBM50106486 COc1ccccc1CN1CCC(CC1)C1CCN(CC1)C(=O)CCCCCCC(=O)N1CCC(CC1)C1CCN(Cc2ccccc2OC)CC1
BDBM50104956 C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cc[n+]([O-])c1C)c1ccc(cc1)C(F)(F)F
BDBM50105066 Cc1ccc2[nH]c(=O)n(C3CCN(Cc4cc5OCOc5cc4Cl)CC3)c2c1
BDBM50105094 Clc1cc2OCOc2cc1CN1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50105106 Cc1ccc(CN2CCC(CC2)n2c3ccccc3[nH]c2=O)c(Cl)c1
BDBM50109644 O=C(CCCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC1CCCN(CC2CCCCC2)C1
BDBM50109647 NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
BDBM50109650 O=C(CCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCC(=O)NCC1CCCN(CC2CCCCC2)C1
BDBM50108591 OCCN1CCN(CC1)C1Cn2cccc2Sc2ccc(F)cc12
BDBM50108592 CCN1CCN(CC1)C1Cn2cccc2Sc2ccc(F)cc12
BDBM50107696 CN1CCC=C(C1)c1nsnc1OCCCCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:31|
BDBM50107697 CN1CCC=C(C1)c1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:33|
BDBM50107698 CN1CCC=C(C1)c1nsnc1OCCCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:30|
BDBM50107699 CN1CCC=C(C1)c1nsnc1SCCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:29|
BDBM50107701 CN1CCC=C(C1)c1nsnc1SCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:28|
BDBM50107702 CN1CCC=C(C1)c1nsnc1SCCCCCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:32|
BDBM50107703 CN1CCC=C(C1)c1nsnc1OCCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:36|
BDBM50107704 CN1CCC=C(C1)c1nsnc1SCCCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:30|
BDBM50107705 CN1CCC=C(C1)c1nsnc1SCCCCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:31|
BDBM50107706 CN1CCC=C(C1)c1nsnc1SCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:27|
BDBM50107707 CN1CCC=C(C1)c1nsnc1SCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:24|
BDBM50107708 CN1CCC=C(C1)c1nsnc1OCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:28|
BDBM50107709 CN1CCC=C(C1)c1nsnc1SCCCCCCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:33|
BDBM50107710 CN1CCC=C(C1)c1nsnc1SCCCCCCCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:34|
BDBM50107711 CN1CCC=C(C1)c1nsnc1SCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:26|
BDBM50107712 CN1CCC=C(C1)c1nsnc1OCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:32|
BDBM50107713 CN1CCC=C(C1)c1nsnc1OCCOCCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:39|
BDBM50107715 CN1CCC=C(C1)c1nsnc1OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:34|
BDBM50107716 CN1CCC=C(C1)c1nsnc1OCCOCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:27|
BDBM50107717 CN1CCC=C(C1)c1nsnc1SCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:25|
BDBM50111624 C[C@H]1CN(CCCCc2ccc3n(C)c(=O)sc3c2)C[C@@H](C)N1
BDBM50111625 Cn1c2ccc(CCCCN3CCN(Cc4ccccc4)CC3)cc2sc1=O
BDBM50111626 Cn1c2ccc(CCN3CCC(CC3)c3ccccc3)cc2sc1=O
BDBM50111627 Cn1c2ccc(CCN3CCN(Cc4ccccc4)CC3)cc2sc1=O
BDBM50111628 Cn1c2ccc(CCCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2sc1=O
BDBM50111630 Cn1c2ccc(CCCCN3CCC(Cc4ccccc4)CC3)cc2sc1=O
BDBM50111631 Cn1c2ccc(CCN3CCC(Cc4ccccc4)CC3)cc2sc1=O
BDBM50111634 Cn1c2ccc(CCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2sc1=O
BDBM50111635 C[C@H]1CN(CCc2ccc3n(C)c(=O)sc3c2)C[C@@H](C)N1
BDBM50112327 CC(C)OC(=O)C1C2CCC(CC1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:30:29:6.12.11:8.9,13:12:29:8.9,THB:4:6:29:8.9|
BDBM50112328 CN1C2CCC1C(C(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCc1ccccc1 |TLB:0:1:6.7.8:4.3,25:6:1:4.3,THB:9:7:1:4.3|
BDBM50112329 COC(=O)C1C2CCC(CC1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:28:27:4.10.9:6.7,11:10:27:6.7,THB:2:4:27:6.7|
BDBM50112330 CCOC(=O)C1C2CCC(CC1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:29:28:5.11.10:7.8,12:11:28:7.8,THB:3:5:28:7.8|
BDBM50111346 Cc1cccc(C(=O)N2CCC(CC2)N2CCC(Cc3ccc(cc3)S(=O)(=O)c3cccc(Cl)c3)CC2)c1N
BDBM50122054 Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1 |c:13|
BDBM50124136 Cc1cnc(cc1NCCO)N1CCc2ccccc2C1
BDBM50124151 Cc1cc(NCCO)cc(n1)N1CCc2ccccc2C1
BDBM50123435 C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
BDBM50124131 Cc1cc(N)cc(n1)N1CCc2ccccc2C1
BDBM50124133 Cc1cnc(cc1N)N1CCc2ccccc2C1
BDBM50124134 Nc1cc(nc2CCCc12)N1CCc2ccccc2C1
BDBM50124137 CCc1cc(N)cc(n1)N1CCc2ccccc2C1
BDBM50124139 CN(C)c1ccnc(c1)N1CCc2ccccc2C1
BDBM50124140 Nc1cc(CO)nc(c1)N1CCc2ccccc2C1
BDBM50124142 CNc1ccnc(c1)N1CCc2ccccc2C1
BDBM50124144 Nc1ccnc(c1)N1CCc2ccccc2C1
BDBM50124145 OCCNc1ccnc(c1)N1CCc2ccccc2C1
BDBM50127812 Clc1cccc2CN(CCc12)c1ccncc1
BDBM50127813 Cc1cc(cc(NC(=O)CO)n1)N1CCc2ccccc2C1
BDBM50127814 Nc1cc(ccn1)N1CCc2ccccc2C1
BDBM50127815 CC1CN(Cc2ccccc12)c1ccncc1
BDBM50127818 CCOC(=O)C(=O)Nc1cc(cc(C)n1)N1CCc2ccccc2C1
BDBM50127823 OCCNc1cc(N2CCc3ccccc3C2)c2ccccc2n1
BDBM50127819 Cc1cc(cc(N)n1)N1CCc2ccccc2C1
BDBM50127821 Clc1cccc2CCN(Cc12)c1ccncc1
BDBM50127824 C1Cc2ccccc2CN1c1ccncc1
BDBM50127825 Clc1ccc2CCN(Cc2c1)c1ccncc1
BDBM50127826 Cc1cc(cc(NCCO)n1)N1CCc2ccccc2C1
BDBM50127827 C1Cc2ccccc2CN1c1ccnc2ccccc12
BDBM50130340 CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:13:12:29:8.9,THB:4:6:29:8.9|
BDBM50130341 CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
BDBM50130346 CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCc1ccccc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
BDBM50130348 CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:12:11:28:7.8,THB:3:5:28:7.8|
BDBM50130351 CN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCCc1ccc(N)cc1 |TLB:25:6:1:4.3,THB:9:7:1:4.3|
BDBM50129952 Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1 |(13.25,-26.01,;14.59,-25.24,;14.59,-23.7,;15.92,-22.93,;17.26,-23.7,;17.26,-25.24,;15.93,-26.01,;18.58,-22.93,;19.91,-23.69,;21.23,-22.92,;22.57,-23.69,;21.22,-21.4,;22.56,-20.64,;23.88,-21.41,;22.55,-19.1,;21.22,-18.33,;21.22,-16.79,;19.9,-19.11,;18.57,-18.34,;17.23,-19.1,;15.9,-18.33,;15.9,-16.79,;17.23,-16.02,;18.57,-16.79,;19.91,-16.02,;14.57,-19.09,;14.56,-20.65,;13.21,-21.42,;13.21,-22.96,;11.87,-20.64,;11.88,-19.08,;10.54,-18.32,;9.21,-19.09,;7.87,-18.32,;9.21,-20.64,;10.54,-21.41,;10.54,-22.95,;13.22,-18.3,;19.9,-20.64,;18.58,-21.4,)|
BDBM50130293 Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
BDBM50130257 CN(C)CC\C=C1/c2ccccc2Sc2ccc(Cl)cc12
BDBM50129388 NCC1CCC(CC1)NC(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1 |wU:11.11,wD:13.20,11.12,(15.87,-1.73,;14.54,-.96,;13.21,-1.73,;13.21,-3.27,;11.88,-4.04,;10.55,-3.27,;10.53,-1.73,;11.88,-.96,;9.22,-4.04,;7.87,-3.27,;7.87,-1.73,;6.54,-4.04,;7.87,-4.81,;5.77,-5.37,;6.38,-6.79,;5.23,-7.82,;3.9,-7.03,;2.57,-6.26,;3.5,-8.52,;4.23,-5.53,;5.21,-3.27,;3.86,-4.04,;2.54,-3.27,;2.54,-1.73,;3.86,-.96,;5.21,-1.73,)|
BDBM50129389 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)N1CCCNCC1)c1ccccc1
BDBM50129390 CCC1(CCN)CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129391 NCC(=O)N1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129392 [#7]-[#6]\[#6]=[#6]-1/[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)[C@@]([#8])([#6@@H]-1-[#6]-[#6]C(F)(F)[#6]-1)c1ccccc1
BDBM50129393 CC1(N)CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129394 CN(C)CCC1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129395 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCNCC1)c1ccccc1
BDBM50129396 NCc1cccc(NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
BDBM50129397 CC1(CCN)CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129398 NCCN1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129399 NCCC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
BDBM50129400 NCC1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129401 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)N1CCC(CCN2CCCCC2)CC1)c1ccccc1
BDBM50129402 NCCC1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129403 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NCC1CCNCC1)c1ccccc1
BDBM50129404 NC1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129405 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NCCC1CCNCC1)c1ccccc1
BDBM50129406 NCCCCC1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129407 CNCCC1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129408 NCc1ccc(NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)cc1
BDBM50129409 NCC1CCN(C1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129410 NCC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
BDBM50129383 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)N1CCNCC1)c1ccccc1
BDBM50129384 CC(C)(N)CC1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129385 NCCCC1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
BDBM50129386 O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)Nc1ccc2CNCc2c1)c1ccccc1
BDBM50129387 NC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
BDBM50128240 CCOC(=O)C1CN2CC(CCC2CN(C)C)C1=O |TLB:18:17:8:12.10.11,THB:3:5:8:12.10.11,13:12:5.17.6:8|
BDBM50128241 CCOC(=O)C1CN2CC(CCC2COCc2ccccc2)C1=O |TLB:23:22:8:12.10.11,13:12:5.22.6:8,THB:3:5:8:12.10.11|
BDBM50128242 CCOC(=O)C1CN2CCCC(C2)C1=O |TLB:3:5:12:8.10.9,THB:14:13:12:8.10.9|
BDBM50131440 CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O
BDBM50133817 CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
BDBM50137976 CN1CCN(CC1)C1=Cn2cccc2Sc2ccccc12 |t:8|
BDBM50137978 CN1CCN(CC1)[C@@H]1Cn2cccc2Sc2ccc(Cl)cc12
BDBM50137980 CN1CCN(CC1)C1=Cn2c(C)ccc2Sc2ccccc12 |t:8|
BDBM50140763 Cc1cc(NCCN2C3CCC2CCC3)nnc1-c1ccccc1
BDBM50140766 Cc1cc(NCCN2CCOCC2)nnc1-c1ccccc1
BDBM50140751 Cc1cc(NCCN2C3CCC2CCC3)nnc1-c1ccccc1O
BDBM50142991 CN1C2CCC1[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)C(C2)c1ccc(Cl)cc1 |TLB:0:1:6.24.25:4.3,7:6:1:4.3|
BDBM50142992 CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccccc1)C(C2)c1ccc(C)cc1 |TLB:0:1:6.22.23:4.3,7:6:1:4.3|
BDBM50142994 CN1C2CCC1C(CCCOC(c1ccccc1)c1ccccc1)C(C2)c1ccccc1 |TLB:7:6:1:4.3|
BDBM50142996 CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccccc1)C(C2)c1ccc(Cl)cc1 |TLB:0:1:6.22.23:4.3,7:6:1:4.3|
BDBM50142997 CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccc(Cl)cc1)C(C2)c1ccc(C)cc1 |TLB:0:1:6.23.24:4.3,7:6:1:4.3|
BDBM50142998 CN1C2CCC1[C@H](COC(c1ccccc1)c1ccc(Cl)cc1)C(C2)c1ccc(Cl)cc1 |TLB:0:1:6.23.24:4.3,7:6:1:4.3|
BDBM50143000 CN1C2CCC1[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)C(C2)c1ccc(C)cc1 |TLB:0:1:6.24.25:4.3,7:6:1:4.3|
BDBM50143005 CN1C2CCC1C(CCCOC(c1ccccc1)c1ccc(Cl)cc1)C(C2)c1ccccc1 |TLB:7:6:1:4.3|
BDBM50147593 CN1C2C[C@@H](O)C1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:5:4:1:7.9.8,THB:10:8:1:3.4|
BDBM50147594 CN1C2C[C@H](O)C1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:5:4:1:7.9.8,THB:10:8:1:3.4|
BDBM50147595 CN1C2C[C@@H](C1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(O)=O |TLB:25:4:1:6.8.7,THB:9:7:1:4.3|
BDBM50145681 C[C@H]1CN(CCN1[C@@H](Cc1ccccc1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C
BDBM50145682 CC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
BDBM50145683 C[C@H]1CN(CCN1[C@@H](CCC(F)(F)F)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C
BDBM50145684 CCC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
BDBM50145685 COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
BDBM50145686 C[C@H]1CN(CCN1[C@@H](CC1CC1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C
BDBM50151211 CNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F |c:9,11,t:6|
BDBM50151213 C[N+]1=C(CCC(=O)NCCCCCC(=O)NCCCCN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc34)CC2)C=C\C1=C\c1ccc(-c2cccs2)n1[BH-](F)F |c:1,49|
BDBM50151215 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)N(C)CCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |(17.71,10.63,;16.39,9.86,;16.39,8.32,;17.71,7.55,;19.06,8.32,;15.07,7.55,;15.07,6.01,;13.74,5.24,;12.39,6.01,;11.07,5.24,;11.07,3.7,;12.39,2.93,;12.39,1.39,;11.03,.65,;9.71,1.43,;9.71,2.96,;8.22,3.37,;6.9,2.6,;8.22,1.84,;6.9,4.15,;11.03,-.91,;9.49,-.91,;12.55,-.91,;10.24,-2.24,;10.23,-3.77,;8.76,-1.83,;7.4,-2.6,;6.08,-1.83,;4.74,-2.57,;3.4,-1.81,;2.06,-2.57,;2.06,-4.12,;.72,-1.81,;-.62,-1.04,;-1.97,-1.79,;-3.29,-1.03,;-4.62,-1.79,;-5.97,-1,;-7.3,-1.79,;-8.65,-2.56,;-9.97,-1.77,;-11.29,-2.53,;-12.69,-1.79,;-13.98,-2.57,;-13.97,-4.1,;-15.29,-4.91,;-15.26,-6.45,;-14.18,-7.52,;-16.61,-7.26,;-17.89,-6.39,;-17.56,-4.87,;-18.68,-3.84,;-20.14,-4.3,;-20.46,-5.83,;-19.34,-6.86,;-19.89,-8.26,;-21.45,-8.25,;-19.12,-9.61,;-17.6,-9.83,;-17.24,-11.34,;-15.78,-11.77,;-14.67,-10.7,;-15,-9.21,;-16.5,-8.76,;-12.62,-4.87,;-11.29,-4.08,;9.75,6.01,;8.43,5.24,;7.07,6.01,;7.07,7.55,;8.43,8.32,;9.75,7.55,;11.07,8.32,;12.39,7.55,;13.74,8.32,;5.58,7.95,;5.58,9.51,;4.25,10.3,;4.26,7.2,;2.76,7.59,)|
BDBM50151219 CCN1\C(=C\C=C\C2N(CCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
BDBM50149713 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3)[C@@H]12
BDBM50149714 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H]([C@@H](O)C[C@H]3CCC(C)(C)N3C)[C@@H]12
BDBM50149715 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3C(CCC3CCC(C)(C)N3C)[C@@H]12
BDBM50149716 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3\C(=C\C[C@H]3CCC[C@H](C)N3C)[C@@H]12
BDBM50149717 C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3\C(=C\CC3CCC(C)(C)[N+]3(C)C)[C@@H]12 |t:6|
BDBM50149718 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@H](C)N3)[C@@H]12
BDBM50149719 CCN1C(C\C=C2/[C@H]3[C@H](C)OC(=O)[C@H]3C=C3CCCC[C@H]23)CCC1(C)C |t:15|
BDBM50149720 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
BDBM50149721 C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H]([C@@H]3CC4CCC(C)(C)N4O3)[C@@H]12 |t:6|
BDBM50149722 CCN1C(CCC2[C@H]3[C@H](C)OC(=O)[C@H]3C[C@H]3CCCC[C@H]23)CCC1(C)C
BDBM50149723 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@H]([C@@H]12)C(=O)C[C@H]1CCC[C@H](C)N1C
BDBM50149724 C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H]([C@@H]3CC4CCC(C)(C)[N+]4(C)O3)[C@@H]12 |t:6|
BDBM50149725 C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3\C(=C\CC3CCC(C)(C)N3C)[C@@H]12 |t:6|
BDBM50149726 C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3\C(=C\CC3CCC(C)(C)N3C)[C@@H]12
BDBM50149891 CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
BDBM50148734 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCOCCN1CCOCC1)c1ccc(F)cc1 |THB:8:9:16:12.13|
BDBM50148735 OCCOCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:14:12:6:8.9|
BDBM50148736 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCNC(=O)c1cccnc1)c1ccc(F)cc1 |THB:8:9:16:12.13|
BDBM50148738 CN(C)CCCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:15:13:7:9.10|
BDBM50148739 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCCOc1ccccc1)c1ccc(F)cc1 |THB:8:9:16:12.13|
BDBM50148740 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCOCc1ccccc1)c1ccc(F)cc1 |THB:8:9:16:12.13|
BDBM50148741 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCNCc1ccccc1)c1ccc(F)cc1 |THB:8:9:16:12.13|
BDBM50148742 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCOCc1cccs1)c1ccc(F)cc1 |THB:8:9:16:12.13|
BDBM50148744 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCNC(=O)c1ccccc1)c1ccc(F)cc1 |THB:8:9:16:12.13|
BDBM50148745 Clc1ccc(cc1)C(OC1CC2CCC(C1)N2CCC(=O)Nc1ccccc1)c1ccc(Cl)cc1 |THB:8:9:16:12.13|
BDBM50148746 NCCCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:13:11:5:7.8|
BDBM50151858 CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
BDBM50156978 CCN(C1CCN(CCC(c2ccccc2)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(=O)(=O)N(C)C
BDBM50160160 COc1cc2CCN(C)[C@H]3Cc4cc5OCOc5cc4-c(c1OC)c23
BDBM50158610 C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
BDBM50159165 COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
BDBM50165008 CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C
BDBM50165019 CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
BDBM50164447 NC(CCS(O)(=O)=O)C(O)=O
BDBM50171290 CCc1c(nn(c1-c1ccc(Br)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
BDBM50173091 COc1ccc(NC(=O)N2CCN(CC2)c2ccc(Cl)cc2)cc1N1CCN(C)CC1
BDBM50173092 COc1ccc(NC(=O)N2CCN(CC2)c2ccccc2F)cc1N1CCN(C)CC1
BDBM50173093 COc1ccccc1N1CCC(CC1)C(=O)Nc1ccc(OC)c(c1)N1CCN(C)CC1
BDBM50173094 COc1ccc(NC(=O)N2CCN(CC2)c2ccc(SC)cc2)cc1N1CCN(C)CC1
BDBM50173095 COc1ccc(NC(=O)N2CCN(CC2)c2ccccc2Cl)cc1N1CCN(C)CC1
BDBM50173096 COc1ccc(NC(=O)N2CCN(CC2)c2ccc(cc2)-c2ccccc2)cc1N1CCN(C)CC1
BDBM50173097 COc1ccc(NC(=O)N2CCN(CC2)c2ccc(cc2)C(F)(F)F)cc1N1CCN(C)CC1
BDBM50173098 COc1ccccc1N1CCN(CC1)C(=O)Nc1ccc(OC)c(c1)N1CCN(C)CC1
BDBM50173090 COc1ccc(NC(=O)N2CCN(CC2)c2ccc(F)cc2)cc1N1CCN(C)CC1
BDBM50172414 CN(C)CCOc1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1
BDBM50172421 CN(C)CCN(C)c1cc(C)c2cc(NC(=O)\C=C\c3ccc(OC(F)(F)F)cc3)ccc2n1
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
BDBM50174702 C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O
BDBM50175145 NCCN1C2CCC1CC(C2)NC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:2:3:5.6:8.10.9,THB:11:9:5.6:3|
BDBM50175146 Fc1ccc(cc1)C(NC1CC2CCC(C1)N2)c1ccc(F)cc1 |TLB:8:9:12.13:16|
BDBM50175147 CN1C2CCC1CC(C2)NC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:9:7:3.4:1,0:1:3.4:6.8.7|
BDBM50175148 CN1C2CCC1CC(C2)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |TLB:0:1:3.4:6.8.7,THB:9:7:3.4:1|
BDBM50175149 CN(C(c1ccc(F)cc1)c1ccc(F)cc1)C1CC2CCC(C1)N2C |TLB:1:17:20.21:24,25:24:20.21:23.18.17|
BDBM50175150 Fc1ccc(cc1)C(NC1CC2CCC(C1)N2CCCCc1ccccc1)c1ccc(F)cc1 |TLB:8:9:12.13:16,17:16:12.13:15.10.9|
BDBM50175151 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCC(=O)Nc1ccccc1)c1ccc(F)cc1 |TLB:8:9:12.13:16,17:16:12.13:15.10.9|
BDBM50175152 Fc1ccc(cc1)C(NC1CC2CCC(C1)N2CCc1c[nH]c2ccccc12)c1ccc(F)cc1 |TLB:8:9:12.13:16|
BDBM50175153 Fc1ccc(cc1)C(NC1CC2CCC(C1)N2CC=C)c1ccc(F)cc1 |TLB:8:9:12.13:16,17:16:12.13:15.10.9|
BDBM50175154 Fc1ccc(cc1)C(NC1CC2CCC(C1)N2CCC(=O)Nc1ccccc1)c1ccc(F)cc1 |TLB:8:9:12.13:16,17:16:12.13:15.10.9|
BDBM50175155 NCCN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:2:3:5.6:8.10.9,THB:11:9:5.6:3|
BDBM50175156 CN1C2CCC1CC(C2)NC(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 |TLB:0:1:3.4:6.8.7,THB:9:7:3.4:1|
BDBM50175157 CCCCN1C2CCC1CC(C2)NC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:3:4:6.7:9.11.10,THB:12:10:6.7:4|
BDBM50175158 CN1C2CCC1CC(C2)NC(c1ccccc1)c1ccc(Cl)cc1 |TLB:0:1:3.4:6.8.7,THB:9:7:3.4:1|
BDBM50175159 Fc1ccc(cc1)C(OC1CC2CCC(C1)N2CCc1c[nH]c2ccccc12)c1ccc(F)cc1 |TLB:8:9:12.13:16,17:16:12.13:15.10.9|
BDBM50178130 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |(32.33,-2.99,;31.57,-4.32,;32.34,-5.66,;33.88,-5.65,;34.65,-4.31,;31.58,-6.99,;30.04,-7,;29.29,-8.32,;30.05,-9.64,;29.27,-10.98,;27.73,-10.98,;27.75,-12.52,;26.43,-13.3,;25.09,-12.54,;25.07,-11.01,;26.39,-10.22,;26.36,-8.68,;26.35,-7.14,;24.82,-8.7,;27.9,-8.67,;23.77,-13.32,;24.55,-14.65,;22.99,-11.99,;22.44,-14.1,;21.1,-13.34,;19.77,-14.12,;18.43,-13.36,;17.11,-14.14,;15.77,-13.38,;14.44,-14.16,;14.45,-15.7,;13.1,-13.4,;11.77,-14.18,;10.43,-13.42,;9.1,-14.2,;7.77,-13.44,;6.44,-14.21,;5.1,-13.45,;3.77,-14.23,;2.43,-13.47,;1.1,-14.25,;1.11,-15.79,;-.21,-16.57,;-1.54,-15.81,;-2.87,-16.59,;-2.85,-18.13,;-1.51,-18.89,;-4.18,-18.92,;-5.56,-18.23,;-5.43,-16.71,;-6.7,-15.83,;-8.09,-16.49,;-8.21,-18.02,;-6.95,-18.89,;-7.31,-20.38,;-8.81,-20.71,;-6.36,-21.6,;-4.82,-21.61,;-4.27,-23.05,;-2.75,-23.29,;-1.78,-22.09,;-2.33,-20.66,;-3.84,-20.42,;-1.57,-14.27,;-.24,-13.49,;30.05,-12.3,;29.27,-13.63,;30.04,-14.97,;31.59,-14.97,;32.36,-13.64,;31.6,-12.31,;32.36,-10.97,;31.58,-9.64,;32.34,-8.32,;32.36,-16.31,;31.59,-17.64,;32.36,-18.97,;33.9,-16.31,;34.67,-17.64,)|
BDBM50178131 CCN1\C(=C\C=C\c2ccc3cc(NC(=O)CCCCC(O)=O)ccc3[n+]2CC)C=Cc2ccccc12 |c:31|
BDBM50178132 CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O
BDBM50178133 CCN1\C(=C\C=C\c2ccc3cc(NC(=O)CCCCC(=O)NCCOCCOCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc56)CC4)ccc3[n+]2CC)C=Cc2ccccc12 |c:68|
BDBM50178128 F[B-]1(F)n2c(CCC(=O)NCCCCCC(=O)NCCCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)ccc2C=C2C=CC(c3cccs3)=[N+]12 |c:57,t:55,65|
BDBM50178129 CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
BDBM50187673 COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(CCC3(C)C)cc2C)o1
BDBM50189576 CN[C@@H]1CCN(C1)c1ccc(cn1)-n1ncc2cc(sc2c1=O)-c1ccc(cc1)C(F)(F)F
BDBM50194649 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(=O)NCCC1CCNCC1
BDBM50194652 O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CCCNC1
BDBM50194654 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
BDBM50194655 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCN(CC1)C1CCCC1
BDBM50194656 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
BDBM50194657 CCN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
BDBM50194658 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCN(CC2CC2)CC1
BDBM50194659 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCN(CC2CCCC2)CC1
BDBM50194646 CC(C)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
BDBM50194647 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCC1CCNCC1
BDBM50194639 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCN(CC2CCC2)CC1
BDBM50194640 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
BDBM50194642 CN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
BDBM50194643 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCCNC1
BDBM50194641 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCCNC1
BDBM50194644 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCCNC1
BDBM50194645 O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCCC1CCNCC1
BDBM50196221 CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C |TLB:12:11:28:8.7,THB:3:5:28:8.7|
BDBM50196222 COC(=O)\C=C\[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:13:12:29:9.8,THB:5:6:29:9.8|
BDBM50196223 CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CC=C |TLB:12:11:28:8.7,THB:3:5:28:8.7|
BDBM50196224 CN1C2CCC1[C@@H](COC(=O)CCCc1ccc(cc1)[N+]([O-])=O)[C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:7:6:1:3.4,THB:25:23:1:3.4|
BDBM50196225 CN1C2CCC1[C@@H](CO)[C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:7:6:1:3.4,THB:11:9:1:3.4|
BDBM50196226 CN1C2CCC1[C@@H](C=C)[C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:7:6:1:3.4,THB:11:9:1:3.4|
BDBM50196227 COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C |TLB:11:10:27:7.6,THB:2:4:27:7.6|
BDBM50196228 CN1C2CCC1[C@@H](COC(=O)CCCc1ccc(N)cc1)[C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1 |TLB:7:6:1:3.4,THB:23:21:1:3.4|
BDBM50196229 CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2 |TLB:12:11:28:8.7,THB:3:5:28:8.7|
BDBM50196230 CCCCN1C2CCC1[C@H]([C@H](C2)OC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCC |TLB:28:9:4:6.7,THB:12:10:4:6.7|
BDBM50196232 COC(=O)CC[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C |TLB:13:12:29:9.8,THB:5:6:29:9.8|
BDBM50201276 CN(C)C1(CNCCC2=CCSCC2)COc2ccccc2OC1 |t:8|
BDBM50201277 CN(C)C1(CNCCC2CCC(CO)CC2)COc2ccccc2OC1 |(6.24,-16.08,;7.23,-14.91,;8.75,-15.18,;6.71,-13.46,;7.47,-12.12,;9.01,-12.11,;9.77,-10.77,;11.31,-10.76,;12.07,-9.42,;13.61,-9.42,;14.37,-8.09,;13.59,-6.75,;14.36,-5.42,;15.9,-5.41,;12.05,-6.76,;11.28,-8.1,;6.08,-12.04,;4.64,-11.66,;3.45,-12.58,;2.11,-11.81,;.78,-12.58,;.78,-14.13,;2.11,-14.9,;3.45,-14.12,;4.61,-15.01,;6.05,-14.72,)|
BDBM50201278 CN(C)C1(CNCCc2ccccc2F)COc2ccccc2OC1
BDBM50201279 CN(C)C1(CNCCc2ccc(Cl)cc2)COc2ccccc2OC1
BDBM50201280 CN(C)C1(CNCCC23CC4CC(CC(C4)C2)C3)COc2ccccc2OC1 |TLB:7:8:11.10.15:13,THB:9:10:13:17.8.16,9:8:11.10.15:13,7:8:11:15.14.13,16:8:11:15.14.13,16:14:11:17.9.8|
BDBM50201281 CN(C)C1(CNCCc2ccc(C)cc2)COc2ccccc2OC1
BDBM50201283 CN(C)C1(CNCCC2CCCCC2)COc2ccccc2OC1
BDBM50201284 CN(C)C1(CNCC2CCCCC2)COc2ccccc2OC1
BDBM50201285 CN(C)C1(CNCCC2CCCCCC2)COc2ccccc2OC1
BDBM50201286 CN(C)C1(CNCCC2CCSCC2)COc2ccccc2OC1
BDBM50201287 CN(C)C1(CNCCC2CCOCC2)COc2ccccc2OC1
BDBM50201289 CN(C)C1(CNCCc2ccccc2)COc2ccccc2OC1
BDBM50201291 [#6]-[#7](-[#6])C1([#6]-[#7]-[#6]\[#6]=[#6]-2\[#6]-[#6]-[#8]-[#6]-[#6]-2)[#6]-[#8]-c2ccccc2-[#8]-[#6]1
BDBM50201292 CN(C)C1(CNCCC2CCOCC2)COc2cc(Cl)c(Cl)cc2OC1
BDBM50201293 CC(C)c1ccc(CCNCC2(COc3ccccc3OC2)N(C)C)cc1
BDBM50201294 CN(C)C1(CNCCC2CCCC2)COc2ccccc2OC1
BDBM50201295 CN(C)C1(CNCCc2c(Cl)cccc2Cl)COc2ccccc2OC1
BDBM50201296 CN(C)C1(CNCCC2CCC(O)CC2)COc2ccccc2OC1 |(-6.35,-15.83,;-5.36,-14.65,;-3.84,-14.92,;-5.88,-13.2,;-5.12,-11.87,;-3.58,-11.85,;-2.82,-10.51,;-1.28,-10.5,;-.52,-9.16,;1.02,-9.16,;1.78,-7.83,;1,-6.5,;1.77,-5.16,;-.54,-6.51,;-1.31,-7.85,;-6.51,-11.78,;-7.95,-11.4,;-9.14,-12.32,;-10.48,-11.56,;-11.81,-12.33,;-11.81,-13.87,;-10.48,-14.64,;-9.14,-13.86,;-7.99,-14.75,;-6.55,-14.47,)|
BDBM50201299 CN(C)C1(CNCCC2CCOCC2)COc2ccc(F)cc2OC1 |w:3.3|
BDBM50211166 COc1cc(ccc1OCCN1CCCC1)-n1cc(O)n(-c2ccc(Oc3ccccc3)cc2)c1=O
BDBM50212239 COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
BDBM50215552 FCc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
BDBM50217942 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
BDBM50220147 N[C@@H](CCS(O)(=O)=O)C(O)=O |r|
BDBM50223174 O=C1CCON1CC#CC[NH+]1CCCCC1
BDBM50223176 C[N+]1(CC#CCOC2=NOCC2)CCCCC1 |t:7|
BDBM50223164 C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc2C1 |t:7|
BDBM50223178 C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc12 |t:7|
BDBM50223179 C[N+]1(CC#CCOc2cc(on2)-c2ccccc2)CCCC1
BDBM50223182 O=C1CCON1CC#CCN1CCCC1
BDBM50223165 Cc1cc(OCC#CC[N+]2(C)CCCC2)no1
BDBM50223166 C(Oc1cc(on1)-c1ccccc1)C#CC[NH+]1CCCC1
BDBM50223960 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccsc1)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223961 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223962 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223963 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccccc1)c1ccsc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223964 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1ccccc1)c1ccsc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223965 CN1C2CCC1CC(C2)OC(=O)N(Cc1occc1C)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223966 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1cccc(c1)C#N)c1ccsc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223967 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccccc1Br)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223968 CN1C2CCC1CC(C2)OC(=O)N(CC1CCCCC1)c1ccsc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223969 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccc(cc1)C#N)c1ccsc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223970 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1ccoc1)c1ccccc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223971 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1ccccc1Br)c1ccccc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223972 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccc(cc1)C#N)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223973 COc1cccc(CN(C(=O)OC2CC3CCC(C2)[N+]3(C)C)c2ccccc2)c1 |w:17.17,14.14,TLB:11:12:19:15.16|
BDBM50223974 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1cccc(Br)c1)c1ccccc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223975 COc1cccc(CN(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2)c1 |w:17.17,14.14,TLB:11:12:19:15.16|
BDBM50223976 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1ccsc1)c1ccsc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223977 COc1ccc(CN(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2)cc1 |w:16.16,13.13,TLB:10:11:18:14.15|
BDBM50223170 Cc1cc(OCC#CC[N+](C)(C)C)no1
BDBM50223978 COc1ccc(CN(C(=O)OC2CC3CCC(C2)[N+]3(C)C)c2ccccc2)cc1 |w:16.16,13.13,TLB:10:11:18:14.15|
BDBM50223979 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1ccc(cc1)C#N)c1ccccc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223980 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1ccccc1)c1ccccc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223981 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1ccsc1)c1ccccc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223982 CN1C2CCC1CC(C2)OC(=O)N(Cc1cccc(Br)c1)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223983 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(CC1CCCCC1)c1ccsc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223984 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccccc1)c1cccs1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223985 CN1C2CCC1CC(C2)OC(=O)N(Cc1sccc1C)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223986 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccc(C)s1)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223987 Cc1ccoc1CN(C(=O)OC1CC2CCC(C1)[N+]2(C)C)c1ccccc1 |w:16.17,13.14,TLB:10:11:18:14.15|
BDBM50223988 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccccc1)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223989 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccoc1)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223990 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1cccs1)c1ccccc1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223991 C[N+]1(C)C2CCC1CC(C2)OC(=O)N(Cc1ccccc1)c1cccs1 |w:6.7,3.3,THB:10:8:1:4.5|
BDBM50223992 CN1C2CCC1CC(C2)OC(=O)N(Cc1cccs1)c1ccccc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223993 Cc1ccsc1CN(C(=O)OC1CC2CCC(C1)[N+]2(C)C)c1ccccc1 |w:16.17,13.14,TLB:10:11:18:14.15|
BDBM50223994 CN1C2CCC1CC(C2)OC(=O)N(Cc1ccsc1)c1ccsc1 |w:5.6,2.2,THB:9:7:1:3.4|
BDBM50223995 Cc1ccc(CN(C(=O)OC2CC3CCC(C2)[N+]3(C)C)c2ccccc2)s1 |w:15.15,12.12,TLB:9:10:17:13.14|
BDBM50223173 C[NH+](C)CC#CCOc1cc(C)on1
BDBM50222912 COc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
BDBM50223163 C(OC1=NOCC1)C#CC[NH+]1CCCCC1 |t:2|
BDBM50227866 CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
BDBM50226008 CCCN1CCO[C@@H](C1)c1cccc(O)c1
BDBM50228391 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-1
BDBM50228392 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-1
BDBM50228393 COc1ccc(Cn2c(=O)n(C)c3nc(N4CCC[C@@H](N)C4)n(CC#CC)c3c2=O)cc1
BDBM50228394 CNC(=O)COc1ccccc1C(=O)Cn1c(=O)n(C)c2nc(N3CCC[C@@H](N)C3)n(CC#CC)c2c1=O
BDBM50228397 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-[#6](=O)-c3ccccc3)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-1
BDBM50228398 CC#CCn1c(nc2n(C)c(=O)n(CC(=O)c3ccccc3)c(=O)c12)N1CCC[C@@H](N)C1
BDBM50228399 CC#CCn1c(nc2n(C)c(=O)n(CC(=O)c3ccccc3)c(=O)c12)N1CCC[C@H](N)C1
BDBM50228403 CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
BDBM50228406 CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)cc4ccccc34)c(=O)c12)N1CCC[C@@H](N)C1
BDBM50228407 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-[#6](=O)-c3ccccc3)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-1
BDBM50228363 O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1
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|
BDBM50232153 COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
BDBM50231845 CCN1CCN(CC1)c1ccc(NC(=O)CCC2CCCC2)cc1Cl
BDBM50231856 CCN1CCN(CC1)c1ccc(NC(=O)c2ccccc2)cc1Cl
BDBM50263837 Cc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccc(Cl)cc2[nH]c1=O
BDBM50263410 Clc1ccc2n(C3CCN(CC3)C3CCN(Cc4ccccc4Cl)CC3)c(=O)[nH]c2c1
BDBM50263411 [O-][N+](=O)c1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50263412 [O-][N+](=O)c1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccc(Cl)cc2[nH]c1=O
BDBM50263413 O=c1[nH]c2ccccc2n1C1CCN(CC1)C1CCN(Cc2ccccc2C#N)CC1
BDBM50263936 Fc1ccc2n(C3CCN(CC3)C3CCN(Cc4ccccc4C(F)(F)F)CC3)c(=O)[nH]c2c1
BDBM50263937 Fc1ccc2[nH]c(=O)n(C3CCN(CC3)C3CCN(Cc4ccccc4C(F)(F)F)CC3)c2c1
BDBM50263370 FC(F)(F)c1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50263371 FC(F)(F)c1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccc(Cl)cc2[nH]c1=O
BDBM50263372 Clc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50263886 Clc1ccc2n(C3CCN(CC3)C3CCN(Cc4ccccc4C#N)CC3)c(=O)[nH]c2c1
BDBM50263887 Cc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50263888 CCOC(=O)N1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50263889 Clc1ccc2n(C3CCN(CC3)C3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1
BDBM50263890 Cc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2cccc(F)c2[nH]c1=O
BDBM50263891 Cc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2ccc(F)cc2[nH]c1=O
BDBM50263892 Cc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c2cc(F)ccc2[nH]c1=O
BDBM50263893 Fc1cccc2n(C3CCN(CC3)C3CCN(Cc4ccccc4C(F)(F)F)CC3)c(=O)[nH]c12
BDBM50258723 FC(F)(F)c1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
BDBM50258609 COc1cccc(CN2C(=O)C(=O)c3c2c(Cl)ccc3Cl)c1
BDBM50258610 COc1cccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc23)c1
BDBM50258436 FC(F)(F)Oc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc23)cc1
BDBM50258437 Cc1ccccc1CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc12
BDBM50258438 Fc1cc(Br)ccc1CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc12
BDBM50258573 COc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1
BDBM50258753 FC(F)(F)Oc1ccc2N(Cc3ccc(cc3)C(F)(F)F)C(=O)C(=O)c2c1
BDBM50258754 FC(F)(F)Oc1ccc2N(Cc3ccccc3Cl)C(=O)C(=O)c2c1
BDBM50258656 COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc23)cc1
BDBM50258657 FC(F)(F)c1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
BDBM50258658 Fc1ccc2N(Cc3ccccc3C(F)(F)F)C(=O)C(=O)c2c1
BDBM50258659 Fc1ccc2N(Cc3ccc(cc3)C(F)(F)F)C(=O)C(=O)c2c1
BDBM50258692 Fc1cccc2C(=O)C(=O)N(Cc3ccccc3C(F)(F)F)c12
BDBM50258693 Fc1cccc2C(=O)C(=O)N(Cc3ccc(cc3)C(F)(F)F)c12
BDBM50258362 Fc1cc(Br)ccc1CN1C(=O)C(=O)c2cccc(Cl)c12
BDBM50242259 [#6]-[#6](-[#6])-[#6](=O)[C@]12[#6](=O)-[#6](-[#6]\[#6]=[#6](/[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](/[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](/[#6])-[#6])[#6]2=O |r,THB:38:37:6.8.14:22.23.29|
BDBM50241913 CCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(n1)-c1ccccc1O)C(C)C(=O)NC1CCCCN(O)C1=O
BDBM50262159 COc1ccccc1NC(=S)N1CCOC(C1)C1=CCCN(C)C1 |t:19|
BDBM50262160 COc1cccc(NC(=S)N2CCOC(C2)C2=CCCN(C)C2)c1 |t:17|
BDBM50262161 COc1ccc(NC(=S)N2CCOC(C2)C2=CCCN(C)C2)cc1 |t:16|
BDBM50262162 CN1CCC=C(C1)C1CN(CCO1)C(=S)Nc1ccccc1Cl |c:4|
BDBM50262215 CN1CCC=C(C1)C1CN(CCO1)C(=S)Nc1cccc(Cl)c1 |c:4|
BDBM50262216 CN1CCC=C(C1)C1CN(CCO1)C(=S)Nc1ccc(Cl)cc1 |c:4|
BDBM50262217 CN1CCC=C(C1)C1CN(CCO1)C(=S)Nc1ccccc1F |c:4|
BDBM50262218 CN1CCC=C(C1)C1CN(CCO1)C(=S)Nc1ccc(F)cc1 |c:4|
BDBM50262219 CN1CCC=C(C1)C1CN(CCO1)C(=S)Nc1ccc(Cl)cc1Cl |c:4|
BDBM50262220 CN1CCC=C(C1)C1CN(CCO1)C(=S)Nc1ccccc1 |c:4|
BDBM50262929 Fc1ccc(cc1)C(=O)CCCN1CCCN(CC1)c1ccc(Cl)cc1
BDBM50258439 Brc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
BDBM50258528 Fc1cccc2C(=O)C(=O)N(Cc3ccc(Br)cc3)c12
BDBM50260413 CN1CCC=C(C1)C1CN(CCO1)S(=O)(=O)c1ccc(C)cc1 |c:4|
BDBM50260414 CN1CCC=C(C1)C1CN(CCO1)S(=O)(=O)c1ccc(cc1)C(C)(C)C |c:4|
BDBM50260415 CN1CCC=C(C1)C1CN(CCO1)S(=O)(=O)c1ccc(Cl)cc1 |c:4|
BDBM50260417 CN1CCC=C(C1)C1CN(CCO1)S(=O)(=O)c1cc(Cl)ccc1Cl |c:4|
BDBM50259847 CC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1CCN2CCC[C@@H]12 |r|
BDBM50260418 CN1CCC=C(C1)C1CN(CCO1)S(=O)(=O)c1ccccc1 |c:4|
BDBM50260419 CN1CCC=C(C1)C1CN(CCO1)S(=O)(=O)c1ccccc1[N+]([O-])=O |c:4|
BDBM50260420 CN1CCC=C(C1)C1CN(CCO1)S(=O)(=O)c1cccc(c1)[N+]([O-])=O |c:4|
BDBM50260421 CN1CCC=C(C1)C1CN(CCO1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O |c:4|
BDBM50261729 Fc1ccc(-c2noc(n2)C2CCN(CC2)c2cnc3ccc(Cl)cc3c2)c(Cl)c1
BDBM50254790 NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1 |r|
BDBM50248045 C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F |r,wD:6.5,1.0,(32.55,-17.37,;32.55,-18.91,;33.89,-19.68,;35.22,-18.9,;35.21,-17.36,;36.56,-19.67,;37.89,-18.89,;37.87,-17.35,;39.21,-16.58,;40.54,-17.35,;40.54,-18.89,;39.22,-19.66,;38.48,-18.3,;39.97,-17.9,;31.22,-19.69,;31.23,-21.24,;29.89,-22.01,;28.56,-21.24,;28.56,-19.69,;29.89,-18.92,;29.88,-17.38,)|
BDBM50267573 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2
BDBM50267614 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
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
BDBM50280530 CCCCCCOc1nscc1C1=CCCN(C)C1 |t:13|
BDBM50280531 CCCCOc1cscc1C1=CCCN(C)C1 |t:11|
BDBM50280532 CCCCOc1nscc1C1=CCCN(C)C1 |t:11|
BDBM50280533 CCCCCCOc1cscc1C1=CCCN(C)C1 |t:13|
BDBM50280535 C[C@@H]1OC2(CS1)CN1CCC2CC1 |wU:1.0,TLB:4:3:11.12:9.8,THB:2:3:11.12:9.8,(.21,-.57,;1.01,-1.91,;.38,-3.34,;1.55,-4.38,;2.87,-3.58,;2.54,-2.07,;.71,-5.22,;.71,-6.59,;2.3,-7.55,;3.1,-6.4,;1.55,-5.48,;-.16,-6.25,;-.96,-7.48,)|
BDBM50280536 C[C@H]1OCC2(CCN(C)CC2)O1
BDBM50280537 CCC1OCC2(CCN(C)CC2)O1
BDBM50280538 CN1CCC2(COC(C)(C)O2)CC1
BDBM50280539 CC1OC2(CS1)CCN(C)CC2
BDBM50280540 CC1OC[C@@]2(CN3CCC2C3)O1 |TLB:3:4:10:8.7,THB:11:4:10:8.7|
BDBM50280542 CC1OCC2(CCN(C)CC2)S1
BDBM50280545 CC1OCC2(CCNCC2)O1
BDBM50280546 CN1CCC2(COC(O2)c2ccccc2)CC1
BDBM50280547 C[C@@H]1OCC2(CCN(C)CC2)O1
BDBM50280548 COC1OCC2(CCN(C)CC2)O1
BDBM50280605 CCCc1nnc(NCC(C)(C)N(CC)CC)cc1-c1ccccc1
BDBM50280606 Cc1c(C)c(nnc1NCCN1CCOCC1)-c1ccccc1
BDBM50280608 CCCc1cc(NCCN2CCOCC2)nnc1-c1ccccc1
BDBM50280609 CCN1CCCC1Nc1cc(C)c(nn1)-c1ccccc1O
BDBM50280610 CCN(CC)C(C)(C)CNc1cc(C)c(nn1)-c1ccccc1
BDBM50280611 OC(=O)c1cc(nnc1NCCN1CCOCC1)-c1ccccc1
BDBM50280612 CCN1CCCC1Nc1cc(c(C)nn1)-c1ccccc1
BDBM50280613 Cc1cc(nnc1NCCN1CCC(O)CC1)-c1ccccc1
BDBM50280549 C[C@@H]1OCC2(CCN(C)C2)O1
BDBM50280550 C[C@@H]1OCC2(CN3CCC2C3)O1 |TLB:11:4:10:8.7,THB:3:4:10:8.7|
BDBM50280552 CC1SCC2(CCN(C)CC2)S1
BDBM50280553 CN1CCC2(COC(O2)(c2ccccc2)c2ccccc2)CC1
BDBM50280554 CN1CCC2(COC(O2)C#C)CC1
BDBM50280555 CC1OCC2(CC[N+](C)(C)CC2)O1
BDBM50280556 CC1C(=O)CC2(CCN(C)CC2)C1=O
BDBM50280557 CN1CCC2(COCO2)CC1
BDBM50280558 CCC1C(=O)CC2(CCN(C)CC2)C1=O
BDBM50280560 CCC#CCO\N=C1/CN2CCC1C2 |THB:6:7:13:11.10|
BDBM50280561 CC(O\N=C1/CN2CCC1C2)C#C |THB:3:4:10:8.7|
BDBM50280562 CC#CCC#CCO\N=C1/CN2CCC1C2 |THB:8:9:15:13.12|
BDBM50280563 COCC#CCO\N=C1/CN2CCC1C2 |THB:7:8:14:12.11|
BDBM50280565 Nc1noc(n1)C1CN2CCC1C2 |THB:4:6:12:10.9|
BDBM50280566 CCCC#CCO\N=C1/CN2CCC1C2 |THB:7:8:14:12.11|
BDBM50280615 CCN(CC)CCNc1nnc(cc1C)-c1ccccc1
BDBM50280567 CC#CCO\N=C1/CN2CCC1C2 |THB:5:6:12:10.9|
BDBM50280568 C#CCCO\N=C1/CN2CCC1C2 |THB:5:6:12:10.9|
BDBM50280569 C1CC(C1)O\N=C1/CN2CCC1C2 |THB:5:6:12:10.9|
BDBM50280570 CC(C)O\N=C1/CN2CCC1C2 |THB:4:5:11:9.8|
BDBM50280616 C(CN1CCOCC1)Nc1cc(-c2ccccc2)c(nn1)-c1ccccc1
BDBM50280617 CCN(CC)CCNc1cc2CCCc3ccccc3-c2nn1
BDBM50280618 CCCc1cc(NCCN(CC)CC)nnc1-c1ccccc1
BDBM50280572 CCCO\N=C1/CN2CCC1C2 |THB:4:5:11:9.8|
BDBM50280573 C=CCC#CCO\N=C1/CN2CCC1C2 |THB:7:8:14:12.11|
BDBM50280574 CC(C)(C)O\N=C1/CN2CCC1C2 |THB:5:6:12:10.9|
BDBM50280575 CCCCC#CCO\N=C1/CN2CCC1C2 |THB:8:9:15:13.12|
BDBM50280582 CCCc1cc(NCC(C)(C)N(CC)CC)nnc1-c1ccccc1O
BDBM50280583 CCCc1cc(NCC(C)(C)N(CC)CC)nnc1-c1ccccc1
BDBM50280584 Cc1cc(nnc1NCCN1CCOCC1)-c1ccc2ccccc2c1
BDBM50280585 C(CN1CCOCC1)Nc1nnc(cc1Cc1ccccc1)-c1ccccc1
BDBM50280586 CCN(CC)C(C)(C)CNc1cc(C)c(nn1)-c1ccccc1O
BDBM50280587 CCN(CC)C(C)(C)CNc1cc(-c2ccccc2)c(nn1)-c1ccccc1
BDBM50280588 CCN(CC)C(C)(C)CNc1cc(c(C)nn1)-c1ccccc1
BDBM50280589 CCCc1cc(NC2CCCN2CC)nnc1-c1ccccc1
BDBM50280590 O=Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1
BDBM50280591 CCN1CCCC1Nc1cc(C)c(nn1)-c1ccccc1
BDBM50280592 CCN1CCCC1CNc1nnc(cc1C)-c1ccccc1
BDBM50280593 C(CNc1cc2CCCc3ccccc3-c2nn1)CN1CCOCC1
BDBM50280594 CCN(CC)CCCNc1cc2CCCc3ccccc3-c2nn1
BDBM50280595 Cc1cc(nnc1NCCN1CCOCC1=O)-c1ccccc1
BDBM50280596 CCc1cc(nnc1NCCN1CCOCC1)-c1ccccc1
BDBM50280597 Cc1cc(nnc1NCCN1CCOCC1)-c1cccs1
BDBM50280599 CCN(CC)C(C)(C)CNc1cc(c(CC(C)C)nn1)-c1ccccc1
BDBM50280600 Cc1cc(nnc1NCCN1CCOCC1)C1CCCCC1
BDBM50280601 C(CN1CCOCC1)Nc1nnc(cc1Cc1ccc2ccccc2c1)-c1ccccc1
BDBM50280602 CCN(CC)C(C)(C)CNc1cc(C2CC2)c(nn1)-c1ccccc1
BDBM50280619 C(CN1CCOCC1)Nc1cc2CCCc3ccccc3-c2nn1
BDBM50280621 Cc1scc2c1N(C(=O)CN1CCN(CCCCCCCCCCN)CC1)c1ccccc1NC2=O
BDBM50280622 O=C(CN1CCN(CCCCCCCCCCNC(=S)Nc2cccc(c2)N=C=S)CC1)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50284961 C[C@@H]1OC2(CC1=O)CCN(C)CC2
BDBM50284962 C[C@H]1OC2(CC1=O)CCN(C)CC2
BDBM50283134 CCCCCCOc1nsnc1C1=CC2(C)CCCCC2(C)N(C)C1 |t:13|
BDBM50283135 CCOc1nsnc1C1=CCC(C)N(C)C1 |t:9|
BDBM50283136 CCCCCCOc1nsnc1C1=CCCN(C)C1C |t:13|
BDBM50283137 CCCCOc1nsnc1C1=CCC(C)N(C)C1 |t:11|
BDBM50283138 CCCCCCOc1nsnc1C1=CC(C)CN(C)C1 |t:13|
BDBM50283139 CCCCCCOc1nsnc1C1=C(C)CCN(C)C1 |c:13|
BDBM50283140 CCCOc1nsnc1C1=CC(C)CN(C)C1 |t:10|
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
BDBM50283788 O=Cc1ccc(s1)C1=CN2CCC1CC2 |t:8,(13.96,-3.07,;13.05,-4.33,;11.51,-4.17,;10.74,-2.84,;9.24,-3.16,;9.08,-4.7,;10.48,-5.33,;7.76,-5.48,;7.77,-7.04,;6.44,-7.81,;6.5,-6.55,;7.15,-6.06,;6.44,-4.71,;5.11,-5.48,;5.11,-7.04,)|
BDBM50283789 OC1(C2=CN3CCC2CC3)c2ccccc2CCc2ccccc12 |t:2,(8.36,-5.18,;9.69,-5.95,;8.36,-6.72,;8.38,-8.28,;7.05,-9.05,;7.09,-7.79,;7.75,-7.3,;7.05,-5.95,;5.71,-6.72,;5.71,-8.28,;9.71,-4.4,;8.3,-3.84,;8.08,-2.32,;9.29,-1.36,;10.71,-1.95,;10.93,-3.47,;12.44,-3.83,;13.07,-5.22,;12.39,-6.62,;13.41,-7.75,;12.94,-9.24,;11.44,-9.55,;10.39,-8.4,;10.87,-6.93,)|
BDBM50283790 OC1(c2ccccc2-c2ccccc12)C1=CN2CCC1CC2 |t:17,(4.76,-1.6,;6.09,-2.37,;6.72,-.97,;6.14,.44,;7.05,1.68,;8.57,1.5,;9.18,.09,;8.27,-1.15,;8.57,-2.67,;9.88,-3.45,;9.86,-4.99,;8.53,-5.74,;7.19,-4.95,;7.22,-3.4,;4.76,-3.16,;4.78,-4.71,;3.45,-5.48,;3.49,-4.22,;4.15,-3.74,;3.45,-2.39,;2.11,-3.16,;2.11,-4.71,)|
BDBM50283791 C1CN2CCC1C(C2)=C1c2ccccc2-c2ccccc12 |(7.74,-3.42,;7.74,-4.98,;9.08,-5.75,;9.13,-4.49,;9.79,-4.01,;9.08,-2.65,;10.4,-3.42,;10.42,-4.98,;11.73,-2.63,;13.14,-3.26,;13.62,-4.72,;15.13,-5.03,;16.16,-3.88,;15.67,-2.42,;14.17,-2.11,;13.37,-.77,;13.84,.7,;12.81,1.83,;11.3,1.49,;10.84,.04,;11.87,-1.1,)|
BDBM50283795 OC1(C2=CN3CCC2CC3)c2ccccc2Oc2ccccc12 |t:2,(7.55,-3.18,;8.9,-3.96,;7.56,-4.74,;7.59,-6.28,;6.24,-7.05,;6.3,-5.79,;6.95,-5.32,;6.24,-3.96,;4.9,-4.74,;4.9,-6.28,;8.87,-2.41,;7.52,-1.65,;7.5,-.12,;8.83,.67,;10.19,-.08,;10.19,-1.62,;11.55,-2.37,;11.57,-3.94,;12.9,-4.67,;12.92,-6.19,;11.6,-7,;10.26,-6.24,;10.24,-4.71,)|
BDBM50271706 COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
BDBM50291396 CCNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
BDBM50291397 CCOC(=O)N(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
BDBM50292637 Fc1ccc(c(F)c1)C1(CCC(=O)NC1=O)C1CCN(Cc2ccc(Br)cc2)CC1
BDBM50292638 Brc1ccc(CN2CCC(CC2)C2(CCCN(C2)C(=O)Nc2ccccc2)c2ccccc2)cc1
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
BDBM50292665 CC(=O)N1CCCC(C1)(C1CCN(Cc2ccc(Br)cc2)CC1)c1ccccc1
BDBM50292671 NC(=O)CN1CCCC(C1)(C1CCN(Cc2ccc(Br)cc2)CC1)c1ccccc1
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|
BDBM50292438 [#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
BDBM50292439 [#6]-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
BDBM50291551 C[N+](C)(C)CC#CCN1OCCC1=O
BDBM50291552 CN(C)CC#CCN1OCCC1=O
BDBM50291393 CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1)C(=O)c1cccc(I)c1
BDBM50291394 CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1)C(=O)c1ccc(F)cc1
BDBM50291395 CCN(CCCCC1CCN(CC(=O)N2c3ccccc3N(C(=O)c3ccc(F)cc3)C(=O)c3ccccc23)CC1)C(=O)c1ccc(F)cc1
BDBM50280603 CN(C)CCNc1ccc(c(C)c1)-c1ccccc1
BDBM50280614 CN(C)CCNc1nnc(cc1C)-c1ccccc1
BDBM50280620 CN(C)CCCNc1ccc(c(C)c1)-c1ccccc1
BDBM50289120 CC1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1 |(12.85,-13.4,;12.69,-11.8,;11.32,-11.17,;11.19,-9.63,;12.48,-8.72,;12.36,-7.22,;10.96,-6.53,;9.68,-7.39,;10.84,-4.96,;12.17,-4.19,;13.39,-5.12,;14.84,-4.54,;15.03,-3.07,;13.83,-2.1,;12.39,-2.69,;11.35,-1.55,;11.88,-.08,;9.79,-1.68,;8.93,-2.98,;7.41,-2.67,;6.4,-3.79,;6.89,-5.24,;8.36,-5.55,;9.4,-4.42,;13.86,-9.38,;13.99,-10.92,)|
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
BDBM50276002 Cc1ccccc1C(=O)N1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50275502 Fc1cccc2n(C3CCN(CC3)C3CCN(CC3)S(=O)(=O)c3ccccc3)c(=O)[nH]c12
BDBM50275503 Fc1ccc2n(C3CCN(CC3)C3CCN(CC3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1
BDBM50275504 Fc1ccc2[nH]c(=O)n(C3CCN(CC3)C3CCN(CC3)S(=O)(=O)c3ccccc3)c2c1
BDBM50275505 Clc1ccc2n(C3CCN(CC3)C3CCN(CC3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1
BDBM50276049 Cc1ccccc1C(=O)N1CCC(CC1)N1CCC(CC1)n1c2ccc(Cl)cc2[nH]c1=O
BDBM50276050 Cc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50276051 Cc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)n1c2ccc(Cl)cc2[nH]c1=O
BDBM50276052 FC(F)(F)c1ccccc1C(=O)N1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50275342 FC(F)(F)c1ccccc1C(=O)N1CCC(CC1)N1CCC(CC1)n1c2ccc(Cl)cc2[nH]c1=O
BDBM50275343 Clc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50275344 Clc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)n1c2ccc(Cl)cc2[nH]c1=O
BDBM50275345 O=c1[nH]c2ccccc2n1C1CCN(CC1)C1CCN(CC1)S(=O)(=O)c1ccccc1
BDBM50275379 FC(F)(F)Sc1cccc(NC(=O)N2CCC(CC2)N2CCC(CC2)n2c3ccccc3[nH]c2=O)c1
BDBM50275557 Brc1ccc2n(C3CCN(CC3)C3CCN(CC3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1
BDBM50275558 Fc1cccc2n(C3CCN(CC3)C3CCN(CC3)C(=O)Nc3cccc(SC(F)(F)F)c3)c(=O)[nH]c12
BDBM50275559 Fc1ccc2[nH]c(=O)n(C3CCN(CC3)C3CCN(CC3)C(=O)Nc3cccc(SC(F)(F)F)c3)c2c1
BDBM50275560 FC(F)(F)Sc1cccc(NC(=O)N2CCC(CC2)N2CCC(CC2)n2c3ccc(Cl)cc3[nH]c2=O)c1
BDBM50275588 NC(=O)OCCN1CCC(CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50288147 CCCCCCCCCC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:12.11|
BDBM50288148 CC1OC2(CC1=NNC(=O)Cc1ccccc1)CCN(C)CC2 |w:6.7|
BDBM50288149 CC1OC2(CC1=NNC(=O)c1ccccc1)CCN(C)CC2 |w:6.7|
BDBM50288150 CC1OC2(CC1=NNC(=O)CC1CCCCC1)CCN(C)CC2 |w:6.7|
BDBM50288145 CC(C)CC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:7.6|
BDBM50288146 CCC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:5.4|
BDBM50288151 CC1OC2(CC1=NN(C)C(C)=O)CCN(C)CC2 |w:6.7|
BDBM50288152 CCCCCC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:8.7|
BDBM50288153 CCCCCCCCC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:11.10|
BDBM50288154 CC(C)C(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:6.5|
BDBM50288155 CC1OC2(CC1=NNC(=O)CCCc1ccccc1)CCN(C)CC2 |w:6.7|
BDBM50288156 CCCCCCCC(=O)N(C)N=C1CC2(CCN(C)CC2)OC1C |w:11.10|
BDBM50288157 CCCCCCC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:9.8|
BDBM50288158 CC1OC2(CC1=NNC(=O)C(C)(C)C)CCN(C)CC2 |w:6.7|
BDBM50288159 CC1OC2(CC1=NNC(=O)CCCCC1CCCCC1)CCN(C)CC2 |w:6.7|
BDBM50288160 CC1OC2(CC1=NNC(C)=O)CCNCC2 |w:6.7|
BDBM50288161 CCCC(=O)N(C)N=C1CC2(CCN(C)CC2)OC1C |w:7.6|
BDBM50288162 CC1OC2(CC1=NNC(N)=O)CCN(C)CC2 |w:6.7|
BDBM50288163 CC1OC2(CC1=NNC(=O)Cc1ccc3ccccc3c1)CCN(C)CC2 |w:6.7|
BDBM50288164 CCCC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:6.5|
BDBM50288165 CCCCC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:7.6|
BDBM50288166 CC1OC2(CC1=NNC(C)=O)CCN(C)CC2 |w:6.7|
BDBM50288167 CCCCCCCC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:10.9|
BDBM50288168 CC1OC2(CC1=NNC(=O)C1CCCCC1)CCN(C)CC2 |w:6.7|
BDBM50288169 COC(=O)NN=C1CC2(CCN(C)CC2)OC1C |w:5.4|
BDBM50283128 CCCCCCOc1nsnc1C1=CCC(C)N(C)C1 |t:13|
BDBM50283129 CCC#CCCOc1nsnc1C1=CCC(C)N(C)C1 |t:13|
BDBM50283130 CCCCCOc1nsnc1C1=CCC(C)N(C)C1 |t:12|
BDBM50283131 CC1CC=C(CN1C)c1nsnc1OCCCC=C |c:3|
BDBM50283132 COc1nsnc1C1=CC(C)CN(C)C1 |t:8|
BDBM50283133 COc1nsnc1C1=C(C)CCN(C)C1 |c:8|
BDBM50283792 CC(=O)c1ccc(s1)C1=CN2CCC1CC2 |t:9,(13.7,-5.74,;13.05,-4.33,;13.97,-3.09,;11.53,-4.19,;10.74,-2.85,;9.24,-3.18,;9.1,-4.71,;10.5,-5.33,;7.77,-5.49,;7.79,-7.04,;6.44,-7.81,;5.11,-7.04,;5.11,-5.49,;6.44,-4.72,;7.16,-6.08,;6.51,-6.55,)|
BDBM50283793 COc1ccccc1C(=O)C1=CN2CCC1CC2 |t:11,(11.44,1.23,;12.79,.47,;12.79,-1.08,;14.12,-1.83,;14.15,-3.38,;12.82,-4.16,;11.48,-3.39,;11.46,-1.85,;10.13,-1.1,;10.13,.44,;8.8,-1.87,;8.83,-3.41,;7.49,-4.18,;7.54,-2.92,;8.2,-2.46,;7.49,-1.1,;6.16,-1.87,;6.16,-3.41,)|
BDBM50283794 COc1ccccc1C(O)C1=CN2CCC1CC2 |t:11,(14.36,.8,;15.7,.04,;15.7,-1.5,;17.05,-2.27,;17.05,-3.82,;15.72,-4.59,;14.39,-3.83,;14.38,-2.29,;13.03,-1.53,;13.03,.02,;11.71,-2.3,;11.72,-3.86,;10.39,-4.63,;9.06,-3.86,;9.06,-2.31,;10.39,-1.53,;11.11,-2.88,;10.45,-3.37,)|
BDBM50288143 CC1OC2(CC1=NNC(=O)c1ccc(cc1)C1CCCCC1)CCN(C)CC2 |w:6.7|
BDBM50288144 CC1OC2(CC1=NNC(=O)CCCC1CCCCC1)CCN(C)CC2 |w:6.7|
BDBM50296330 OC(C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(30.44,-17.2,;29.36,-18.29,;30.69,-19.06,;30.7,-20.6,;32.02,-18.28,;33.36,-19.05,;33.36,-20.59,;34.69,-21.35,;34.67,-22.89,;36,-23.67,;37.34,-22.92,;38.67,-23.7,;40.01,-22.94,;41.33,-23.73,;42.67,-22.97,;42.69,-21.43,;41.35,-20.65,;40.02,-21.41,;36.02,-20.59,;36.02,-19.05,;34.69,-18.27,;35.11,-19.51,;34.06,-19.86,;29.35,-16.75,;28.1,-15.84,;28.57,-14.38,;30.11,-14.37,;30.59,-15.84,;28.02,-19.06,;26.61,-18.44,;25.58,-19.59,;26.36,-20.92,;27.86,-20.59,)|
BDBM50296331 OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.87,-33.87,;-5.96,-34.96,;-4.62,-35.72,;-4.61,-37.26,;-3.29,-34.95,;-1.95,-35.72,;-1.95,-37.26,;-.62,-38.02,;-.64,-39.56,;.69,-40.34,;2.03,-39.58,;3.36,-40.37,;4.7,-39.61,;6.02,-40.39,;7.36,-39.64,;7.37,-38.1,;6.04,-37.31,;4.7,-38.07,;.71,-37.26,;.71,-35.72,;-.62,-34.94,;-.2,-36.18,;-1.25,-36.53,;-5.96,-33.42,;-7.21,-32.51,;-6.74,-31.04,;-5.2,-31.04,;-4.72,-32.5,;-7.29,-35.73,;-8.7,-35.11,;-9.73,-36.25,;-8.96,-37.59,;-7.45,-37.26,)|
BDBM50296332 O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc12 |r,wD:3.2,(-5.14,-2.55,;-5.14,-1.01,;-3.81,-.24,;-2.47,-1,;-2.47,-2.54,;-1.14,-3.31,;-1.16,-4.85,;.17,-5.63,;1.51,-4.87,;2.83,-5.66,;4.17,-4.9,;4.19,-3.36,;2.85,-2.58,;1.52,-3.34,;.18,-2.54,;.18,-1,;-1.14,-.23,;-.72,-1.47,;-1.77,-1.82,;-6.48,-.25,;-7.81,-1.02,;-7.81,-2.55,;-9.14,-3.32,;-10.48,-2.55,;-10.47,-1.01,;-9.14,-.24,;-9.15,1.3,;-7.81,2.07,;-7.82,3.59,;-6.5,4.36,;-5.17,3.6,;-5.16,2.07,;-6.49,1.3,)|
BDBM50296333 OC1(C(=O)O[C@H]2C[N+]3(CCc4ccccc4)CCC2CC3)c2ccccc2Oc2ccccc12 |r,wD:5.4,(13.02,-.29,;11.69,-1.07,;13.03,-1.84,;13.03,-3.38,;14.36,-1.06,;15.7,-1.83,;15.7,-3.37,;17.03,-4.13,;17.01,-5.67,;18.34,-6.45,;19.68,-5.7,;21,-6.48,;22.34,-5.73,;22.36,-4.18,;21.02,-3.4,;19.69,-4.16,;18.36,-3.37,;18.36,-1.83,;17.03,-1.05,;17.45,-2.29,;16.4,-2.64,;10.36,-1.84,;10.36,-3.37,;9.03,-4.14,;7.69,-3.37,;7.7,-1.83,;9.03,-1.07,;9.02,.47,;10.36,1.24,;10.35,2.77,;11.67,3.54,;13,2.77,;13.01,1.24,;11.68,.48,)|
BDBM50296334 OC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2Oc2ccccc12 |r,wD:5.4,(30.74,-.3,;29.42,-1.08,;30.75,-1.84,;30.76,-3.39,;32.08,-1.07,;33.42,-1.84,;33.42,-3.38,;34.75,-4.14,;34.74,-5.68,;36.06,-6.46,;37.41,-5.71,;38.73,-6.49,;40.07,-5.73,;41.4,-6.52,;42.74,-5.76,;42.75,-4.22,;41.42,-3.44,;40.08,-4.2,;36.08,-3.38,;36.08,-1.84,;34.75,-1.06,;35.17,-2.3,;34.12,-2.65,;28.08,-1.85,;28.08,-3.38,;26.75,-4.15,;25.41,-3.38,;25.42,-1.84,;26.75,-1.07,;26.74,.47,;28.08,1.23,;28.07,2.76,;29.39,3.53,;30.73,2.77,;30.73,1.24,;29.41,.47,)|
BDBM50296335 OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)c1ccccc1 |r,wD:5.4,(-4.1,-13.42,;-5.19,-14.51,;-3.85,-15.28,;-3.84,-16.82,;-2.52,-14.5,;-1.18,-15.27,;-1.18,-16.81,;.15,-17.57,;.13,-19.11,;1.46,-19.89,;2.8,-19.14,;4.13,-19.92,;5.47,-19.16,;6.79,-19.95,;8.13,-19.19,;8.14,-17.65,;6.81,-16.87,;5.47,-17.63,;1.48,-16.81,;1.48,-15.27,;.15,-14.49,;.57,-15.73,;-.48,-16.08,;-5.19,-12.97,;-3.86,-12.2,;-3.86,-10.66,;-5.2,-9.89,;-6.54,-10.68,;-6.53,-12.21,;-6.52,-15.28,;-7.85,-14.51,;-9.18,-15.28,;-9.18,-16.83,;-7.83,-17.59,;-6.51,-16.81,)|
BDBM50296336 O[C@@](C1CCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.31,wD:10.10,1.0,(16.18,-14.66,;15.09,-15.75,;13.76,-16.53,;12.35,-15.91,;11.32,-17.05,;12.1,-18.39,;13.6,-18.06,;16.43,-16.52,;16.43,-18.06,;17.76,-15.75,;19.09,-16.51,;19.09,-18.05,;20.42,-18.81,;20.41,-20.35,;21.74,-21.14,;23.08,-20.38,;24.4,-21.16,;25.74,-20.41,;27.07,-21.19,;28.41,-20.43,;28.42,-18.89,;27.09,-18.11,;25.75,-18.87,;21.75,-18.05,;21.75,-16.51,;20.42,-15.73,;20.84,-16.98,;19.79,-17.33,;15.09,-14.21,;13.83,-13.31,;14.3,-11.85,;15.84,-11.84,;16.32,-13.31,)|
BDBM50296337 O[C@](C1CCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:10.10,1.31,(-5.17,-27.18,;-6.25,-28.27,;-7.58,-29.04,;-8.99,-28.42,;-10.02,-29.57,;-9.24,-30.9,;-7.74,-30.58,;-4.92,-29.03,;-4.91,-30.57,;-3.58,-28.26,;-2.25,-29.03,;-2.25,-30.57,;-.92,-31.33,;-.93,-32.87,;.39,-33.65,;1.73,-32.89,;3.06,-33.68,;4.4,-32.92,;5.72,-33.7,;7.06,-32.95,;7.08,-31.41,;5.74,-30.62,;4.41,-31.39,;.41,-30.57,;.41,-29.03,;-.92,-28.25,;-.5,-29.49,;-1.55,-29.84,;-6.26,-26.73,;-7.51,-25.83,;-7.04,-24.36,;-5.5,-24.36,;-5.02,-25.82,)|
BDBM50296338 CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2Oc2ccccc12 |r,wD:5.4,(16.43,-28.66,;15.1,-29.44,;16.44,-30.21,;16.44,-31.75,;17.77,-29.43,;19.11,-30.2,;19.11,-31.74,;20.44,-32.5,;20.43,-34.05,;21.75,-34.83,;23.1,-34.07,;24.42,-34.85,;25.77,-34.1,;27.09,-34.88,;28.43,-34.13,;28.45,-32.58,;27.11,-31.8,;25.77,-32.56,;21.77,-31.74,;21.77,-30.2,;20.44,-29.42,;20.86,-30.67,;19.81,-31.02,;15.1,-27.9,;16.42,-27.13,;16.42,-25.6,;15.09,-24.84,;13.77,-25.61,;13.77,-27.13,;12.44,-27.9,;12.44,-29.44,;11.11,-30.21,;11.1,-31.75,;12.44,-32.52,;13.77,-31.75,;13.78,-30.22,)|
BDBM50296339 CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2-c2ccccc12 |r,wD:5.4,(-3.34,-42.15,;-4.66,-42.93,;-3.33,-43.7,;-3.32,-45.24,;-2,-42.92,;-.66,-43.69,;-.66,-45.23,;.67,-45.99,;.65,-47.53,;1.98,-48.31,;3.32,-47.56,;4.65,-48.34,;5.99,-47.58,;7.31,-48.37,;8.65,-47.61,;8.67,-46.07,;7.33,-45.29,;6,-46.05,;2,-45.23,;2,-43.69,;.67,-42.91,;1.09,-44.15,;.04,-44.5,;-6.07,-43.55,;-6.53,-45.01,;-8.03,-45.34,;-9.07,-44.21,;-8.6,-42.75,;-7.11,-42.42,;-6.34,-41.08,;-6.82,-39.62,;-5.8,-38.48,;-4.29,-38.8,;-3.81,-40.26,;-4.84,-41.4,)|
BDBM50296340 O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1 |r,wD:3.2,(18.52,-46.24,;18.51,-44.7,;19.84,-43.93,;21.18,-44.69,;21.18,-46.23,;22.51,-46.99,;22.49,-48.53,;23.82,-49.32,;25.16,-48.56,;26.49,-49.34,;27.83,-48.58,;29.15,-49.37,;30.49,-48.61,;30.51,-47.07,;29.17,-46.29,;27.84,-47.05,;23.84,-46.23,;23.84,-44.69,;22.51,-43.91,;22.93,-45.16,;21.88,-45.51,;17.18,-43.93,;15.84,-44.71,;14.44,-44.09,;13.41,-45.23,;14.18,-46.56,;15.69,-46.24,;17.17,-42.39,;15.92,-41.49,;16.39,-40.03,;17.93,-40.02,;18.41,-41.48,)|
BDBM50296341 OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccsc1)c1ccsc1 |r,wD:5.4,(-3.84,-.23,;-5.17,-1.01,;-3.83,-1.77,;-3.83,-3.31,;-2.5,-1,;-1.17,-1.77,;-1.17,-3.31,;.16,-4.07,;.15,-5.61,;1.47,-6.39,;2.82,-5.63,;4.14,-6.42,;5.48,-5.66,;6.81,-6.44,;8.15,-5.69,;8.16,-4.15,;6.82,-3.36,;5.49,-4.12,;1.49,-3.31,;1.49,-1.77,;.16,-.99,;.58,-2.23,;-.47,-2.58,;-6.5,-1.78,;-7.91,-1.16,;-8.94,-2.31,;-8.16,-3.64,;-6.66,-3.31,;-5.17,.53,;-6.43,1.43,;-5.96,2.9,;-4.42,2.9,;-3.94,1.44,)|
BDBM50296342 CC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(17.34,.29,;16.02,-.49,;17.35,-1.26,;17.36,-2.8,;18.68,-.49,;20.02,-1.25,;20.02,-2.79,;21.35,-3.55,;21.33,-5.09,;22.66,-5.88,;24,-5.12,;25.33,-5.9,;26.67,-5.15,;27.99,-5.93,;29.33,-5.17,;29.35,-3.63,;28.01,-2.85,;26.68,-3.61,;22.68,-2.79,;22.68,-1.25,;21.35,-.47,;21.77,-1.72,;20.72,-2.07,;14.69,-1.27,;13.28,-.65,;12.25,-1.79,;13.02,-3.13,;14.53,-2.8,;16.01,1.05,;14.76,1.95,;15.23,3.41,;16.77,3.42,;17.25,1.95,)|
BDBM50296343 O[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1ccccc1 |r,wU:1.25,wD:5.4,1.0,(17.33,-13.87,;16.24,-14.96,;17.58,-15.73,;17.58,-17.27,;18.91,-14.95,;20.25,-15.72,;20.25,-17.26,;21.57,-18.02,;21.56,-19.56,;22.89,-20.34,;24.23,-19.59,;25.55,-20.37,;26.89,-19.61,;28.22,-20.4,;29.56,-19.64,;29.57,-18.1,;28.24,-17.32,;26.9,-18.08,;22.9,-17.26,;22.9,-15.72,;21.57,-14.94,;22,-16.19,;20.95,-16.54,;16.24,-13.42,;14.98,-12.52,;15.45,-11.05,;16.99,-11.05,;17.47,-12.51,;14.91,-15.73,;13.57,-14.97,;12.24,-15.74,;12.25,-17.28,;13.59,-18.05,;14.92,-17.27,)|
BDBM50296344 O[C@](C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1ccccc1 |r,wU:1.0,wD:5.4,1.25,(-3.92,-29.37,;-5.01,-30.46,;-3.67,-31.23,;-3.67,-32.77,;-2.34,-30.45,;-1,-31.22,;-1,-32.76,;.33,-33.52,;.31,-35.06,;1.64,-35.84,;2.98,-35.09,;4.3,-35.87,;5.65,-35.11,;6.97,-35.9,;8.31,-35.14,;8.32,-33.6,;6.99,-32.82,;5.65,-33.58,;1.65,-32.76,;1.65,-31.22,;.33,-30.44,;.75,-31.69,;-.3,-32.04,;-5.01,-28.92,;-6.26,-28.02,;-5.79,-26.55,;-4.25,-26.54,;-3.77,-28.01,;-6.34,-31.24,;-7.68,-30.47,;-9.01,-31.24,;-9,-32.78,;-7.66,-33.55,;-6.33,-32.77,)|
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,)|
BDBM50296315 O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2CCc2ccccc12 |r,wD:3.2,(11.07,.93,;9.72,.18,;9.7,-1.36,;11.03,-2.13,;11.03,-3.67,;12.36,-4.43,;13.69,-3.67,;13.69,-2.13,;12.36,-1.35,;12.79,-2.59,;11.73,-2.94,;8.4,.97,;7.1,.12,;7.39,-1.39,;6.23,-2.4,;4.77,-1.89,;4.48,-.38,;5.64,.63,;5.11,2.14,;5.9,3.39,;7.41,3.57,;7.73,5.02,;9.15,5.48,;10.27,4.47,;9.95,3,;8.52,2.55,)|
BDBM50296316 OC1(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2-c2ccccc12 |r,wD:5.4,(23.63,.58,;22.3,-.19,;23.62,-.99,;24.97,-.23,;23.6,-2.53,;24.94,-3.3,;24.94,-4.84,;26.27,-5.6,;27.6,-4.84,;27.6,-3.3,;26.27,-2.52,;26.69,-3.76,;25.64,-4.11,;20.89,-.8,;20.39,-2.25,;18.89,-2.55,;17.87,-1.39,;18.37,.06,;19.87,.36,;20.66,1.68,;20.2,3.15,;21.24,4.28,;22.75,3.94,;23.21,2.47,;22.16,1.34,)|
BDBM50296317 OC(C(=O)O[C@H]1CN2CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-5.41,-13.09,;-6.49,-14.18,;-5.16,-14.95,;-5.15,-16.49,;-3.82,-14.18,;-2.49,-14.94,;-2.49,-16.48,;-1.16,-17.24,;.17,-16.48,;.17,-14.94,;-1.16,-14.16,;-.74,-15.41,;-1.79,-15.76,;-6.5,-12.64,;-7.75,-11.74,;-7.27,-10.27,;-5.73,-10.27,;-5.25,-11.73,;-7.82,-14.96,;-9.24,-14.33,;-10.27,-15.48,;-9.49,-16.81,;-7.99,-16.49,)|
BDBM50296319 O[C@@](C(=O)O[C@H]1CN2CCC1CC2)(c1cccs1)c1ccccc1 |r,wU:1.14,wD:1.0,5.4,(22.11,-13.32,;21.03,-14.42,;22.36,-15.18,;22.37,-16.72,;23.69,-14.41,;25.03,-15.17,;25.03,-16.71,;26.36,-17.48,;27.69,-16.71,;27.69,-15.17,;26.36,-14.4,;26.78,-15.64,;25.73,-15.99,;21.02,-12.88,;22.26,-11.97,;21.78,-10.5,;20.24,-10.51,;19.77,-11.97,;19.69,-15.19,;18.36,-14.42,;17.03,-15.19,;17.03,-16.73,;18.38,-17.5,;19.7,-16.72,)|
BDBM50296320 O[C@](C(=O)O[C@H]1CN2CCC1CC2)(c1cccs1)c1ccccc1 |r,wU:1.0,wD:1.14,5.4,(-4.26,-25.82,;-5.34,-26.92,;-4.01,-27.68,;-4,-29.22,;-2.67,-26.91,;-1.34,-27.67,;-1.34,-29.21,;-.01,-29.98,;1.32,-29.21,;1.32,-27.67,;-.01,-26.9,;.41,-28.14,;-.64,-28.49,;-5.35,-25.38,;-4.11,-24.47,;-4.59,-23,;-6.13,-23.01,;-6.6,-24.47,;-6.67,-27.69,;-8.01,-26.92,;-9.34,-27.69,;-9.33,-29.23,;-7.99,-30,;-6.66,-29.22,)|
BDBM50296321 O[C@@](C1CCCC1)(C(=O)O[C@H]1CN2CCC1CC2)c1cccs1 |r,wU:1.7,wD:1.0,10.10,(9.07,-25.3,;7.98,-26.39,;6.65,-27.17,;5.24,-26.55,;4.22,-27.69,;4.99,-29.03,;6.5,-28.7,;9.32,-27.16,;9.32,-28.7,;10.65,-26.39,;11.99,-27.15,;11.99,-28.69,;13.31,-29.45,;14.64,-28.69,;14.64,-27.15,;13.31,-26.37,;13.74,-27.62,;12.69,-27.97,;7.98,-24.85,;9.21,-23.95,;8.73,-22.48,;7.19,-22.49,;6.72,-23.95,)|
BDBM50296322 O[C@](C1CCCC1)(C(=O)O[C@H]1CN2CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.7,10.10,(22.45,-25.53,;21.36,-26.62,;20.03,-27.39,;18.62,-26.77,;17.59,-27.92,;18.37,-29.25,;19.87,-28.93,;22.7,-27.39,;22.7,-28.93,;24.03,-26.61,;25.36,-27.38,;25.36,-28.92,;26.69,-29.68,;28.02,-28.92,;28.02,-27.38,;26.69,-26.6,;27.11,-27.84,;26.06,-28.19,;21.36,-25.08,;22.59,-24.17,;22.11,-22.71,;20.57,-22.71,;20.1,-24.18,)|
BDBM50296324 OC1(C(=O)O[C@H]2C[N+]3(CCc4ccccc4)CCC2CC3)c2ccccc2-c2ccccc12 |r,wD:5.4,(16.17,-38.73,;14.84,-39.51,;16.17,-40.3,;17.51,-39.55,;16.14,-41.84,;17.48,-42.61,;17.48,-44.15,;18.81,-44.91,;18.8,-46.46,;20.13,-47.24,;21.47,-46.48,;22.8,-47.27,;24.14,-46.51,;24.15,-44.97,;22.82,-44.18,;21.48,-44.95,;20.14,-44.15,;20.14,-42.61,;18.81,-41.83,;19.24,-43.07,;18.18,-43.42,;13.43,-40.11,;12.94,-41.56,;11.44,-41.86,;10.42,-40.7,;10.91,-39.25,;12.42,-38.95,;13.21,-37.63,;12.75,-36.17,;13.79,-35.04,;15.3,-35.37,;15.75,-36.84,;14.71,-37.97,)|
BDBM50296325 OC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2-c2ccccc12 |r,wD:5.4,(-3.64,.51,;-4.97,-.27,;-3.64,-1.06,;-2.3,-.31,;-3.67,-2.61,;-2.33,-3.37,;-2.33,-4.92,;-1,-5.68,;-1.01,-7.22,;.32,-8.01,;1.66,-7.25,;2.99,-8.03,;4.33,-7.27,;5.65,-8.06,;7,-7.3,;7.01,-5.76,;5.68,-4.97,;4.34,-5.74,;.33,-4.92,;.33,-3.37,;-1,-2.59,;-.58,-3.84,;-1.63,-4.19,;-6.38,-.88,;-6.87,-2.33,;-8.38,-2.63,;-9.4,-1.47,;-8.9,-.01,;-7.39,.28,;-6.6,1.61,;-7.06,3.07,;-6.02,4.2,;-4.51,3.86,;-4.06,2.39,;-5.1,1.26,)|
BDBM50296328 OC(C(=O)O[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.31,-16.65,;-5.4,-17.75,;-4.06,-18.51,;-4.05,-20.05,;-2.73,-17.74,;-1.39,-18.5,;-1.39,-20.04,;-.06,-20.81,;-.08,-22.35,;1.25,-23.13,;1.22,-24.67,;2.55,-25.45,;3.89,-24.69,;3.9,-23.14,;2.58,-22.37,;1.27,-20.04,;1.27,-18.5,;-.06,-17.73,;.36,-18.97,;-.69,-19.32,;-5.4,-16.21,;-6.65,-15.3,;-6.18,-13.83,;-4.64,-13.83,;-4.16,-15.29,;-6.73,-18.52,;-8.14,-17.89,;-9.17,-19.04,;-8.4,-20.37,;-6.89,-20.05,)|
BDBM50296329 OC(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(12.26,-17.08,;11.17,-18.17,;12.51,-18.94,;12.51,-20.48,;13.84,-18.17,;15.17,-18.93,;15.17,-20.47,;16.5,-21.23,;16.49,-22.77,;17.82,-23.56,;19.16,-22.8,;20.48,-23.59,;21.82,-22.83,;21.84,-21.29,;20.5,-20.51,;19.17,-21.27,;17.83,-20.47,;17.83,-18.93,;16.5,-18.15,;16.92,-19.4,;15.87,-19.75,;11.17,-16.63,;9.92,-15.73,;10.39,-14.26,;11.93,-14.26,;12.41,-15.72,;9.84,-18.95,;8.42,-18.32,;7.4,-19.47,;8.17,-20.8,;9.68,-20.48,)|
BDBM50297127 CN1[C@@H]2CC[C@@H]1CC(CC(CNC(N)=O)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.27.6:3.4,THB:8:7:1:3.4|
BDBM50297128 CN1[C@@H]2CC[C@@H]1CC(CC(CNC(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.34.6:3.4,THB:8:7:1:3.4|
BDBM50297129 CCNC(=O)NCC(CC1C[C@H]2CC[C@H](C1)N2C)(c1ccccc1)c1ccccc1 |r,TLB:17:16:9.10.15:12.13,8:9:16:12.13|
BDBM50297130 CN1[C@@H]2CC[C@@H]1CC(CC(CNC(C)=O)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.27.6:3.4,THB:8:7:1:3.4|
BDBM50297131 CN1[C@@H]2CC[C@@H]1CC(CC(CNS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.33.6:3.4,THB:8:7:1:3.4|
BDBM50297132 CN1[C@@H]2CC[C@@H]1CC(CC(CNS(C)(=O)=O)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.28.6:3.4,THB:8:7:1:3.4|
BDBM50297133 CN1[C@@H]2CC[C@@H]1CC(CC(c1ccccc1)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.28.6:3.4,THB:8:7:1:3.4|
BDBM50297134 CN1[C@@H]2CC[C@@H]1CC(CC(C(O)=O)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.25.6:3.4,THB:8:7:1:3.4|
BDBM50297135 CN1[C@@H]2CC[C@@H]1CC(CC(C(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.32.6:3.4,THB:8:7:1:3.4|
BDBM50304075 CN(C)Cc1nc(-c2ccc(cc2)C(C)(C)C)n(n1)-c1cccc(O)c1
BDBM50305817 FC(F)(F)Oc1ccc2N(Cc3ccc(Oc4ccccc4)cc3)C(=O)C(=O)c2c1
BDBM50305818 FC(F)(F)Oc1ccc2N(Cc3ccc(cc3)-c3ccccc3)C(=O)C(=O)c2c1
BDBM50305819 FC(F)(F)Oc1ccc2N(Cc3ccc(cc3)-c3ccsc3)C(=O)C(=O)c2c1
BDBM50305821 Fc1ccc(cn1)-c1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc23)cc1
BDBM50305822 Cn1cc(cn1)-c1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc23)cc1
BDBM50305823 COc1ccccc1-c1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc23)cc1
BDBM50305824 COc1ccc(CN2C(=O)C(=O)c3ccc(OC(F)(F)F)cc23)cc1
BDBM50305825 FC(F)(F)Oc1ccc2C(=O)C(=O)N(Cc3ccc(cc3)-c3ccccc3)c2c1
BDBM50297850 Cc1cnn(c1)C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50297861 CN(CC1CCOCC1)C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50297865 CN(C1CCOCC1)C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50297866 CNC1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50297867 CN(C1CCCCC1)C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50297868 CN(CC1CCCCC1)C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50297869 CN(CCc1ccccc1)C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50297870 CN(Cc1ccccc1)C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50297871 CN(C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1)c1ccccc1
BDBM50297872 CN(C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1)c1ncccn1
BDBM50297305 CN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1 |c:5|
BDBM50297306 CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1
BDBM50297307 C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1 |r,c:2|
BDBM50297308 C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1cnccn1 |r,c:2|
BDBM50297309 C[C@H](c1c(CCN(C)C)sc2ccccc12)c1ccccn1 |r|
BDBM50297310 C[C@H](c1c(CCN(C)C)oc2ccccc12)c1ccccn1 |r|
BDBM50300555 CN1CCC=C(C1)C1SCC(=O)N1c1ccc(Cl)cc1 |c:4|
BDBM50300556 CN1CCC=C(C1)C1SCC(=O)N1Cc1ccccc1 |c:4|
BDBM50300557 CCN1C(SCC1=O)C1=CCCN(C)C1 |t:9|
BDBM50300558 CN1CCC=C(C1)C1SCC(=O)N1c1ccccc1 |c:4|
BDBM50300559 CCCCCCN1C(SCC1=O)C1=CCCN(C)C1 |t:13|
BDBM50300560 CCCCN1C(SCC1=O)C1=CCCN(C)C1 |t:11|
BDBM50300561 CC(C)N1C(SCC1=O)C1=CCCN(C)C1 |t:10|
BDBM50300562 CN1CCC=C(C1)C1SCC(=O)N1c1ccc(Br)cc1 |c:4|
BDBM50300567 CN1CCC=C(C1)C1SCC(=O)N1c1cccc(O)c1 |c:4|
BDBM50309861 Cc1ccc2oc(nc2n1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(20.91,-29.51,;19.38,-29.74,;18.4,-28.53,;16.88,-28.77,;16.32,-30.21,;14.88,-30.76,;14.94,-32.29,;16.44,-32.7,;17.29,-31.42,;18.82,-31.19,;13.61,-33.07,;13.98,-34.53,;12.97,-33.81,;11.6,-33.88,;11.52,-32.18,;12.14,-31.03,;12.2,-32.44,;10.91,-33.15,;10.61,-34.59,)|
BDBM50301095 CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
BDBM50301098 CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)nc1
BDBM50300563 CN1CCC=C(C1)C1SCC(=O)N1c1ccc(cc1)C(O)=O |c:4|
BDBM50300564 CN1CCC=C(C1)C1SCC(=O)N1c1ccc(Nc2ccccc2)cc1 |c:4|
BDBM50300565 CN1CCC=C(C1)C1SCC(=O)N1c1ccc(cc1)[N+]([O-])=O |c:4|
BDBM50300566 CN1CCC=C(C1)C1SCC(=O)N1c1ccc(C)cc1[N+]([O-])=O |c:4|
BDBM50315184 CN(C)CCC1=C(Cc2cncc(C)n2)c2ccccc2C1 |c:5|
BDBM50315185 CN(C)CCC1=C(Cc2nccnc2C)c2ccccc2C1 |c:5|
BDBM50315186 CN(C)CCC1=C(Cc2cnc(C)cn2)c2ccccc2C1 |c:5|
BDBM50315187 COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc12 |c:10|
BDBM50315188 CN(C)CCC1=C(Cc2cccnn2)c2ccccc2C1 |c:5|
BDBM50315189 CN(C)CCC1=C(Cc2ncccn2)c2ccccc2C1 |c:5|
BDBM50315190 COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc12 |r,c:11|
BDBM50315191 C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nccs1 |r,c:2|
BDBM50315192 C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nc(C)cs1 |r,c:2|
BDBM50315193 CN(C)CCC1=C(Cc2cnccn2)c2ccc(C)cc2C1 |c:5|
BDBM50315194 COc1ccc2C(Cc3cnccn3)=C(CCN(C)C)Cc2c1 |t:14|
BDBM50315195 CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1 |c:5|
BDBM50315196 CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1 |c:5|
BDBM50315197 COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc12 |c:10|
BDBM50315198 COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc12 |c:10|
BDBM50315199 CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1 |c:5|
BDBM50315200 CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1 |c:5|
BDBM50315201 C[C@H](C1=C(CCN(C)C)Cc2cc(C)ccc12)c1cnccn1 |r,c:2|
BDBM50315202 COc1ccc2C([C@@H](C)c3cnccn3)=C(CCN(C)C)Cc2c1 |r,t:15|
BDBM50315203 COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(C)ccc12 |r,c:11|
BDBM50315204 COc1ccc2C([C@@H](C)c3nccnc3OC)=C(CCN(C)C)Cc2c1 |r,t:17|
BDBM50315205 COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12 |r,c:11|
BDBM50315206 C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc12)c1nccs1 |r,c:2|
BDBM50316214 CN1CCC=C(C1)C1CN(CCO1)C(=O)c1ccccc1 |c:4|
BDBM50316215 CN1CCC=C(C1)C1CN(CCO1)C(=O)c1ccc(C)cc1 |c:4|
BDBM50316216 CN1CCC=C(C1)C1CN(CCO1)C(=O)c1ccc(Cl)cc1 |c:4|
BDBM50316219 CN1CCC=C(C1)C1CN(CCO1)C(=O)c1ccccc1[N+]([O-])=O |c:4|
BDBM50316220 CN1CCC=C(C1)C1CN(CCO1)C(=O)c1cccc(c1)[N+]([O-])=O |c:4|
BDBM50316221 CN1CCC=C(C1)C1CN(CCO1)C(=O)c1ccc(cc1)[N+]([O-])=O |c:4|
BDBM50315207 C[C@H](C1=C(CCN(C)C)Cc2cc(C)ccc12)c1nccs1 |r,c:2|
BDBM50315208 COc1ccc2C([C@@H](C)c3nccs3)=C(CCN(C)C)Cc2c1 |r,t:14|
BDBM50314590 CCN1CCN(CC1)c1ccc(NC(=O)c2ccccc2Cl)cc1Cl
BDBM50314591 CCN1CCN(CC1)c1ccc(NC(=O)c2ccccc2OC)cc1Cl
BDBM50314261 C[C@@H](c1c(CCN(C)C)sc2ccccc12)c1ccccn1 |r|
BDBM50314262 CNCCc1sc2ccccc2c1[C@@H](C)c1ccccn1 |r|
BDBM50314263 C[C@H](c1c(CCN2CCCC2)sc2ccccc12)c1ccccn1 |r|
BDBM50314264 C[C@H](c1c(CCN2CCC2)sc2ccccc12)c1ccccn1 |r|
BDBM50314265 CC(c1c(CCN(C)C)sc2ccccc12)c1cccnc1
BDBM50314266 C[C@@H](c1c(CCN(C)C)sc2ccccc12)c1cccnc1 |r|
BDBM50314267 C[C@H](c1c(CCN(C)C)sc2ccccc12)c1cccnc1 |r|
BDBM50314268 CC(c1c(CCN(C)C)sc2ccccc12)c1ccncc1
BDBM50314269 C[C@H](c1c(CCN(C)C)sc2ccccc12)c1ncccc1Cl |r|
BDBM50314270 C[C@H](c1c(CCN(C)C)sc2ccccc12)c1ccc(F)cn1 |r|
BDBM50314271 CC(c1c(CCN(C)C)sc2ccccc12)c1ccc(C)nc1
BDBM50314272 COc1ccc(cn1)C(C)c1c(CCN(C)C)sc2ccccc12
BDBM50314273 C[C@@H](c1c(CCN(C)C)sc2ccccc12)c1cccnc1C |r|
BDBM50314274 COc1ncccc1[C@@H](C)c1c(CCN(C)C)sc2ccccc12 |r|
BDBM50314275 C[C@@H](c1c(CCN(C)C)sc2ccccc12)c1cccnc1F |r|
BDBM50314276 C[C@@H](c1c(CCN(C)C)sc2ccccc12)c1cccnc1Cl |r|
BDBM50314277 CC(c1c(CCN(C)C)sc2ccccc12)c1cc(C)ccn1
BDBM50314278 COc1cccc(n1)C(C)c1c(CCN(C)C)sc2ccccc12
BDBM50314279 CC(c1c(CCN(C)C)sc2ccccc12)c1cccc(F)n1
BDBM50314280 C[C@H](c1c(CCN(C)C)sc2ccccc12)c1ncccc1C |r|
BDBM50314281 COc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12 |r|
BDBM50314282 C[C@H](c1c(CCN(C)C)sc2ccccc12)c1ncccc1F |r|
BDBM50314283 CC(c1nccs1)c1c(CCN(C)C)sc2ccccc12
BDBM50314284 C[C@@H](c1cscn1)c1c(CCN(C)C)sc2ccccc12 |r|
BDBM50314285 C[C@@H](c1cncs1)c1c(CCN(C)C)sc2ccccc12 |r|
BDBM50314287 C[C@H](c1c(CCN(C)C)sc2ccccc12)n1cccn1 |r|
BDBM50314592 CCN1CCN(CC1)c1ccc(NC(=O)c2ccc(C)cc2)cc1Cl
BDBM50314593 CCN1CCN(CC1)c1ccc(NC(=O)c2cccc(C)c2)cc1Cl
BDBM50314594 CCN1CCN(CC1)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
BDBM50314595 CCN1CCN(CC1)c1ccc(NC(=O)c2ccc(OC)cc2)cc1Cl
BDBM50314596 CCN1CCN(CC1)c1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Cl
BDBM50314597 CCN1CCN(CC1)c1ccc(NC(=O)c2cc(ccc2C(F)(F)F)C(F)(F)F)cc1Cl
BDBM50314598 CCN1CCN(CC1)c1ccc(NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1Cl
BDBM50314599 CCN1CCN(CC1)c1ccc(NC(=O)c2ccc(F)c(F)c2)cc1Cl
BDBM50327860 CCCCN1CCC(COC(=O)c2cc(Cl)c(NC)c3OCCOc23)CC1
BDBM50327861 CCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
BDBM50327863 CCCCN1CCC(COC(=O)c2cc(F)c(N)c3OCCOc23)CC1
BDBM50317865 CC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1
BDBM50318666 C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
BDBM50316921 CCOCCn1c(nc2ccccc12)N1CC[C@@H](C1)N(C)C |r|
BDBM50316922 COc1ccc(Cn2c(nc3ccccc23)N2CC[C@H](C2)N(C)C)cc1 |r|
BDBM50316936 CN1CCCC(C1)c1nc2ccccc2n1CCOc1ccccc1
BDBM50316938 CN1CCCC(C1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50316940 CN1CCC[C@H](C1)c1nc2ccccc2n1Cc1ccc(F)cc1 |r|
BDBM50323040 CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1cccs1 |w:2.2|
BDBM50326217 COc1ccc(CC(=O)NC2CCN(CCCN3C(=O)CCc4cc(F)c(F)cc34)CC2)cc1OC
BDBM50326218 O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc23)CC1
BDBM50326219 CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
BDBM50326220 CC(C)C(=O)NC1CCN(CCCN2C(=O)COc3ccccc23)CC1
BDBM50326221 O=C(NC1CCN(CCCN2C(=O)COc3ccccc23)CC1)C1CC1
BDBM50326222 O=C(NC1CCN(CCCN2C(=O)COc3ccccc23)CC1)C1CCC1
BDBM50326223 O=C(NC1CCN(CCCN2C(=O)COc3ccccc23)CC1)C1CCCC1
BDBM50326224 CCC(=O)NC1CCN(CCCN2C(=O)CCc3c(F)cccc23)CC1
BDBM50326225 CCC(=O)NC1CCN(CCCN2C(=O)CCc3cc(F)ccc23)CC1
BDBM50326226 CCC(=O)NC1CCN(CCCN2C(=O)CCc3ccc(F)cc23)CC1
BDBM50326227 CCC(=O)NC1CCN(CCCN2C(=O)CCc3cccc(F)c23)CC1
BDBM50326228 CCC(=O)NC1CCN(CCCN2C(=O)CCc3cc(F)c(F)cc23)CC1
BDBM50326229 CC(=O)NC1CCN(CCCN2C(=O)CCc3cc(F)c(F)cc23)CC1
BDBM50326230 CCC(=O)NC1CCN(CCCN2C(=O)COc3cc(F)c(F)cc23)CC1
BDBM50326231 Fc1cc2CCC(=O)N(CCCN3CCC(CC3)NC(=O)Cc3ccccc3)c2cc1F
BDBM50326232 COc1cccc(CC(=O)NC2CCN(CCCN3C(=O)COc4ccccc34)CC2)c1
BDBM50326233 Fc1cccc2N(CCCN3CCC(CC3)NC(=O)Cc3ccccc3)C(=O)CCc12
BDBM50326234 Fc1ccc2N(CCCN3CCC(CC3)NC(=O)Cc3ccccc3)C(=O)CCc2c1
BDBM50326235 Fc1ccc2CCC(=O)N(CCCN3CCC(CC3)NC(=O)Cc3ccccc3)c2c1
BDBM50326236 Fc1cccc2CCC(=O)N(CCCN3CCC(CC3)NC(=O)Cc3ccccc3)c12
BDBM50326237 COc1ccc2N(CCCN3CCC(CC3)NC(=O)Cc3ccccc3)C(=O)CCc2c1
BDBM50326238 COc1ccc2CCC(=O)N(CCCN3CCC(CC3)NC(=O)Cc3ccccc3)c2c1
BDBM50326239 O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
BDBM50326240 O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)CSc3ccccc23)CC1
BDBM50326241 O=C(Cc1ccccc1)NC1CCN(CCCn2c3ccccc3oc2=O)CC1
BDBM50326242 CN(C1CCN(CCCN2C(=O)COc3ccccc23)CC1)C(=O)Cc1ccccc1
BDBM50326243 O=C(CCc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc23)CC1
BDBM50326244 CC(=O)NC1CCN(CCCN2C(=O)COc3ccccc23)CC1
BDBM50326245 CCC(=O)NC1CCN(CCCN2C(=O)COc3ccccc23)CC1
BDBM50313633 Cn1cc(cn1)-c1ccc(CN2C(=O)C(=O)c3ccccc23)c(F)c1
BDBM50313634 Cn1cc(cn1)-c1cc(F)c(CN2C(=O)C(=O)c3ccccc23)c(F)c1
BDBM50313635 Cn1cc(cn1)-c1ccc(CN2C(=O)C(=O)c3cccc(F)c23)c(F)c1
BDBM50313636 Cn1cc(cn1)-c1cc(F)c(CN2C(=O)C(=O)c3cccc(F)c23)c(F)c1
BDBM50313637 Cn1cc(cn1)-c1ccc(CN2C(=O)C(=O)c3c2c(F)ccc3F)c(F)c1
BDBM50313638 COc1ccc(Cn2cc(C(O)=O)c(=O)c3ccccc23)cc1
BDBM50313639 Cn1cc(cn1)-c1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
BDBM50330441 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
BDBM50336843 Fc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
BDBM50336544 C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O |r|
BDBM50342538 C(c1ccccc1)c1ncc2CCNCCc2n1
BDBM50333880 Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O
BDBM50343162 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)no1
BDBM50343163 COc1ccccc1Cn1cc(c2ccccc12)S(=O)(=O)CC(=O)Nc1cc(C)on1
BDBM50343164 COc1ccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)Nc2cc(C)on2)cc1
BDBM50343165 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)C(F)(F)F)c3ccccc23)no1
BDBM50343166 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)C#N)c3ccccc23)no1
BDBM50343167 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(Br)cc(Br)c3)c3ccccc23)no1
BDBM50343168 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)no1
BDBM50343169 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(cc3)C(F)(F)F)c3ccccc23)no1
BDBM50343170 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(OC(F)(F)F)cc3)c3ccccc23)no1
BDBM50343171 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3F)c3ccccc23)no1
BDBM50343172 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3F)c3ccccc23)no1
BDBM50343173 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3Br)c3ccccc23)no1
BDBM50343174 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3cnn(C)c3)c3ccccc23)no1
BDBM50343176 CCC(C)n1cc(cn1)-c1cccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)Nc2cc(C)on2)c1
BDBM50343177 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3ccccc3)c3ccccc23)no1
BDBM50343178 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3ccc(nc3)N3CCOCC3)c3ccccc23)no1
BDBM50343179 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3ccc(nc3)N3CCNCC3)c3ccccc23)no1
BDBM50343180 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(c3)-c3ccc(nc3)N3CCCC3)c3ccccc23)no1
BDBM50343181 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)c(c3)-c3cn[nH]c3)c3ccccc23)no1
BDBM50343182 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)c(Br)c3)c3ccccc23)no1
BDBM50343183 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)c(Cl)c3)c3ccccc23)no1
BDBM50343184 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Br)c3F)c3ccccc23)no1
BDBM50343185 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cn[nH]c4)c3F)c3ccccc23)no1
BDBM50343186 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(ccc3F)-c3cn[nH]c3)c3ccccc23)no1
BDBM50344269 O=C(O[C@H]1CN2CCC1CC2)N(CCc1ccccc1)c1ccccc1 |r,wD:3.2,(25.48,4.31,;25.48,2.77,;26.82,2,;28.15,2.77,;29.48,1.99,;30.81,2.76,;30.82,4.3,;29.49,5.07,;28.15,4.3,;28.9,2.98,;30.03,4.1,;24.15,2,;24.15,.46,;22.82,-.31,;22.82,-1.85,;21.48,-2.61,;21.48,-4.15,;22.81,-4.92,;24.15,-4.15,;24.14,-2.61,;22.82,2.77,;22.83,4.31,;21.49,5.08,;20.16,4.31,;20.16,2.76,;21.5,2,)|
BDBM50344270 O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccs1)c1ccccc1 |r,wD:3.2,(-3.52,-8.18,;-3.52,-9.72,;-2.19,-10.49,;-.85,-9.72,;.48,-10.5,;1.81,-9.74,;1.82,-8.2,;.48,-7.42,;-.86,-8.19,;-.1,-9.51,;1.03,-8.39,;-4.85,-10.49,;-4.85,-12.03,;-6.19,-12.8,;-7.6,-12.18,;-8.63,-13.33,;-7.86,-14.66,;-6.36,-14.34,;-6.19,-9.72,;-6.19,-8.18,;-7.52,-7.41,;-8.85,-8.18,;-8.85,-9.73,;-7.52,-10.49,)|
BDBM50344271 O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccsc1)c1ccccc1 |r,wD:3.2,(10.43,-7.93,;10.43,-9.47,;11.77,-10.24,;13.1,-9.47,;14.43,-10.25,;15.76,-9.49,;15.77,-7.95,;14.44,-7.17,;13.1,-7.94,;13.85,-9.26,;14.98,-8.14,;9.1,-10.24,;9.1,-11.78,;7.77,-12.55,;6.36,-11.94,;5.33,-13.08,;6.1,-14.41,;7.61,-14.09,;7.77,-9.47,;7.78,-7.93,;6.44,-7.16,;5.11,-7.93,;5.11,-9.48,;6.45,-10.24,)|
BDBM50344272 CCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |r,wD:7.6,(23.62,-14.44,;23.62,-12.9,;24.95,-12.13,;24.95,-10.59,;26.28,-9.82,;26.28,-8.28,;27.62,-10.59,;28.95,-9.82,;30.28,-10.59,;31.61,-9.83,;31.62,-8.29,;30.29,-7.51,;28.95,-8.28,;29.7,-9.61,;30.83,-8.49,;23.62,-9.82,;23.63,-8.27,;22.29,-7.5,;20.96,-8.27,;20.96,-9.82,;22.3,-10.58,)|
BDBM50344273 CCCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |r,wD:8.7,(-8.01,-25.61,;-6.68,-24.84,;-6.68,-23.3,;-5.34,-22.53,;-5.34,-20.99,;-4.01,-20.22,;-4.01,-18.68,;-2.68,-20.99,;-1.34,-20.22,;-.01,-21,;1.32,-20.24,;1.33,-18.7,;-.01,-17.92,;-1.35,-18.69,;-.59,-20.01,;.54,-18.89,;-6.68,-20.22,;-6.67,-18.68,;-8,-17.91,;-9.34,-18.68,;-9.33,-20.23,;-8,-20.99,)|
BDBM50344274 CCCCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |r,wD:9.8,(12.29,-26.84,;12.29,-25.3,;10.95,-24.53,;10.95,-22.99,;9.62,-22.22,;9.62,-20.68,;10.95,-19.91,;10.95,-18.37,;12.29,-20.68,;13.62,-19.91,;14.95,-20.69,;16.28,-19.92,;16.29,-18.38,;14.96,-17.61,;13.62,-18.38,;14.37,-19.7,;15.5,-18.58,;8.29,-19.91,;8.3,-18.37,;6.96,-17.6,;5.63,-18.37,;5.63,-19.92,;6.97,-20.68,)|
BDBM50344275 CC(C)N(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |r,wD:7.6,(26.28,-23.64,;24.94,-22.87,;23.61,-23.64,;24.94,-21.33,;26.28,-20.56,;26.28,-19.02,;27.61,-21.33,;28.94,-20.56,;30.28,-21.34,;31.61,-20.58,;31.61,-19.04,;30.28,-18.26,;28.94,-19.03,;29.7,-20.35,;30.82,-19.23,;23.61,-20.56,;23.62,-19.02,;22.29,-18.25,;20.95,-19.02,;20.96,-20.57,;22.29,-21.33,)|
BDBM50344276 O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccs1)Cc1ccccc1 |r,wD:3.2,(-3.57,-30.09,;-3.57,-31.63,;-2.23,-32.4,;-.9,-31.63,;.43,-32.41,;1.76,-31.65,;1.77,-30.11,;.44,-29.33,;-.9,-30.1,;-.15,-31.42,;.98,-30.3,;-4.9,-32.4,;-6.23,-31.63,;-7.57,-32.4,;-8.99,-31.78,;-10.02,-32.92,;-9.25,-34.26,;-7.74,-33.94,;-4.9,-33.94,;-3.57,-34.71,;-3.58,-36.25,;-2.24,-37.02,;-.91,-36.25,;-.91,-34.71,;-2.25,-33.94,)|
BDBM50344277 O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccs1)Cc1cccs1 |r,wD:3.2,(10.96,-30.88,;10.96,-32.42,;12.3,-33.19,;13.63,-32.42,;14.96,-33.19,;16.29,-32.43,;16.3,-30.89,;14.97,-30.12,;13.62,-30.88,;14.38,-32.21,;15.51,-31.09,;9.63,-33.19,;8.3,-32.42,;8.3,-30.88,;9.53,-29.97,;9.06,-28.5,;7.52,-28.5,;7.04,-29.97,;9.63,-34.73,;8.3,-35.5,;6.89,-34.88,;5.86,-36.03,;6.63,-37.36,;8.13,-37.04,)|
BDBM50344278 CCCCN(Cc1cccs1)C(=O)O[C@H]1CN2CCC1CC2 |r,wD:14.14,(21.3,-35.16,;22.63,-34.39,;23.97,-35.16,;25.3,-34.39,;25.3,-32.85,;23.97,-32.08,;23.97,-30.54,;25.2,-29.63,;24.73,-28.16,;23.19,-28.16,;22.71,-29.63,;26.63,-32.08,;26.63,-30.54,;27.97,-32.85,;29.3,-32.08,;30.63,-32.85,;31.96,-32.09,;31.97,-30.55,;30.64,-29.77,;29.3,-30.54,;30.05,-31.87,;31.18,-30.75,)|
BDBM50344279 Cc1ccc(cc1)N(Cc1ccccc1)C(=O)O[C@H]1CN2CCC1CC2 |r,wD:18.19,(-10.57,-40.15,;-9.24,-40.92,;-9.23,-42.47,;-7.9,-43.23,;-6.58,-42.46,;-6.57,-40.92,;-7.91,-40.15,;-5.25,-43.23,;-5.25,-44.77,;-3.92,-45.54,;-3.92,-47.08,;-2.59,-47.85,;-1.26,-47.08,;-1.26,-45.53,;-2.59,-44.77,;-3.92,-42.46,;-3.92,-40.92,;-2.58,-43.23,;-1.25,-42.46,;.08,-43.24,;1.41,-42.47,;1.42,-40.93,;.09,-40.16,;-1.25,-40.93,;-.5,-42.25,;.63,-41.13,)|
BDBM50344280 Fc1ccc(cc1)N(Cc1ccccc1)C(=O)O[C@H]1CN2CCC1CC2 |r,wD:18.19,(3.95,-40.95,;5.29,-41.72,;6.62,-40.95,;7.95,-41.72,;7.95,-43.26,;6.62,-44.03,;5.29,-43.27,;9.28,-44.03,;9.28,-45.57,;7.95,-46.34,;6.61,-45.56,;5.28,-46.33,;5.28,-47.87,;6.62,-48.64,;7.95,-47.87,;10.61,-43.26,;10.61,-41.72,;11.95,-44.03,;13.28,-43.26,;14.61,-44.04,;15.94,-43.27,;15.95,-41.73,;14.62,-40.96,;13.27,-41.73,;14.03,-43.05,;15.16,-41.93,)|
BDBM50344281 Fc1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)c1 |r,wD:11.10,(23.52,-50.24,;23.52,-48.7,;22.17,-47.93,;22.18,-46.38,;23.51,-45.62,;24.84,-46.39,;26.17,-45.62,;26.17,-44.08,;27.51,-43.31,;27.51,-41.77,;28.84,-44.08,;30.17,-43.31,;31.5,-44.09,;32.83,-43.33,;32.84,-41.79,;31.51,-41.01,;30.17,-41.78,;30.92,-43.1,;32.05,-41.98,;24.84,-43.31,;23.52,-44.08,;22.19,-43.32,;22.18,-41.77,;23.52,-41,;23.52,-39.46,;24.85,-41.77,;24.84,-47.92,)|
BDBM50344282 Cc1cccc(c1)N(Cc1cc(F)c(F)cc1F)C(=O)O[C@H]1CN2CCC1CC2 |r,wD:21.22,(-3.76,3.63,;-3.76,2.09,;-5.1,1.32,;-5.09,-.22,;-3.76,-.99,;-2.43,-.22,;-2.43,1.32,;-1.1,-.99,;-1.1,-2.53,;-2.43,-3.3,;-3.77,-2.53,;-5.1,-3.29,;-6.43,-2.52,;-5.1,-4.84,;-6.43,-5.61,;-3.76,-5.61,;-2.43,-4.83,;-1.09,-5.6,;.24,-.22,;.24,1.32,;1.57,-.99,;2.9,-.22,;4.24,-.99,;5.57,-.23,;5.57,1.31,;4.24,2.08,;2.9,1.32,;3.66,-.01,;4.78,1.11,)|
BDBM50344283 Fc1cccc(c1)N(Cc1cc(F)c(F)c(F)c1)C(=O)O[C@H]1CN2CCC1CC2 |r,wD:21.22,(13.85,4.33,;13.85,2.79,;12.51,2.02,;12.52,.47,;13.85,-.29,;15.18,.47,;15.18,2.02,;16.51,-.3,;16.51,-1.84,;15.18,-2.61,;13.84,-1.83,;12.51,-2.6,;11.18,-1.83,;12.51,-4.14,;11.18,-4.92,;13.85,-4.91,;13.86,-6.45,;15.18,-4.14,;17.85,.47,;17.85,2.01,;19.18,-.3,;20.51,.47,;21.84,-.3,;23.17,.46,;23.18,2,;21.85,2.78,;20.51,2.01,;21.26,.68,;22.39,1.8,)|
BDBM50344284 O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 |r,wD:3.2,20.24,THB:2:3:9.10:7.6,(12.11,-12.08,;13.44,-12.86,;14.78,-12.1,;14.78,-10.57,;14.5,-9.18,;13.16,-8.57,;13.23,-6.92,;13.67,-8.04,;13.42,-9.94,;11.89,-10.59,;11.69,-9.21,;13.43,-14.39,;14.77,-15.19,;14.73,-16.74,;13.38,-17.48,;13.37,-19.02,;12.02,-19.77,;10.7,-18.97,;10.72,-17.43,;12.06,-16.69,;12.08,-15.14,;10.76,-14.35,;9.42,-15.1,;8.1,-14.31,;8.13,-12.76,;9.47,-12.02,;10.79,-12.81,)|
BDBM50344285 O=C(Nc1ccccc1-c1ccccc1)OC12CCN(CC1)CC2
BDBM50344286 O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1 |r,wD:3.2,(-.95,-13.02,;-.95,-14.56,;.39,-15.33,;1.72,-14.56,;3.05,-15.34,;4.38,-14.57,;5.71,-15.34,;7.04,-14.57,;8.38,-15.34,;8.37,-16.87,;9.71,-17.64,;11.04,-16.87,;11.03,-15.32,;9.7,-14.56,;4.39,-13.03,;3.06,-12.26,;1.72,-13.03,;2.47,-14.35,;3.6,-13.23,;-2.28,-15.33,;-2.28,-16.87,;-3.61,-17.64,;-4.94,-16.86,;-6.28,-17.63,;-6.28,-19.17,;-4.93,-19.94,;-3.61,-19.17,;-3.61,-14.56,;-3.6,-13.02,;-4.94,-12.25,;-6.27,-13.02,;-6.27,-14.57,;-4.93,-15.33,)|
BDBM50344287 O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1 |r,wD:3.2,(20.32,-12.49,;20.32,-14.03,;21.65,-14.8,;22.99,-14.03,;24.32,-14.81,;25.65,-14.04,;26.97,-14.81,;28.31,-14.04,;29.64,-14.81,;30.97,-14.04,;32.3,-14.81,;33.63,-14.04,;33.63,-12.5,;32.29,-11.73,;30.96,-12.5,;25.66,-12.5,;24.32,-11.73,;22.98,-12.5,;23.74,-13.82,;24.87,-12.7,;18.99,-14.8,;18.99,-16.34,;17.65,-17.11,;16.32,-16.33,;14.99,-17.1,;14.99,-18.64,;16.33,-19.41,;17.66,-18.64,;17.65,-14.03,;17.66,-12.49,;16.33,-11.72,;14.99,-12.49,;15,-14.04,;16.33,-14.8,)|
BDBM50344288 O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1ccccc1)c1ccccc1 |r,wD:3.2,(.46,-25.61,;.46,-27.15,;1.8,-27.92,;3.13,-27.15,;4.46,-27.93,;5.79,-27.17,;7.12,-27.93,;8.45,-27.16,;9.78,-27.93,;11.12,-27.16,;11.28,-25.62,;12.78,-25.3,;13.55,-26.63,;12.52,-27.78,;5.8,-25.63,;4.47,-24.85,;3.12,-25.62,;3.88,-26.94,;5.01,-25.82,;-.87,-27.92,;-.87,-29.46,;-2.2,-30.23,;-3.54,-29.45,;-4.87,-30.22,;-4.87,-31.76,;-3.53,-32.53,;-2.2,-31.76,;-2.2,-27.15,;-2.2,-25.61,;-3.53,-24.84,;-4.86,-25.61,;-4.86,-27.16,;-3.53,-27.92,)|
BDBM50344289 O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1 |r,wD:3.2,(22.07,-23.51,;22.07,-25.05,;23.4,-25.82,;24.74,-25.05,;26.07,-25.83,;27.4,-25.07,;28.72,-25.83,;30.06,-25.06,;31.39,-25.83,;32.72,-25.06,;34.05,-25.83,;35.38,-25.06,;35.38,-23.52,;34.04,-22.75,;32.71,-23.53,;27.41,-23.53,;26.07,-22.75,;24.73,-23.52,;25.49,-24.84,;26.62,-23.72,;20.74,-25.82,;20.74,-27.36,;19.4,-28.13,;18.07,-27.35,;16.74,-28.12,;16.74,-29.66,;18.08,-30.43,;19.41,-29.66,;19.4,-25.05,;19.41,-23.51,;18.08,-22.74,;16.74,-23.51,;16.75,-25.06,;18.08,-25.82,)|
BDBM50344291 O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1cccs1)c1ccccc1 |r,wD:3.2,(21.03,-39.07,;21.03,-40.61,;22.36,-41.38,;23.69,-40.61,;25.03,-41.38,;26.36,-40.62,;27.68,-41.39,;29.01,-40.61,;30.35,-41.38,;31.68,-40.61,;31.84,-39.07,;33.35,-38.75,;34.12,-40.09,;33.09,-41.23,;26.36,-39.08,;25.03,-38.31,;23.69,-39.07,;24.45,-40.4,;25.57,-39.28,;19.69,-41.38,;19.69,-42.92,;18.36,-43.69,;16.95,-43.07,;15.92,-44.21,;16.69,-45.55,;18.19,-45.23,;18.36,-40.61,;18.37,-39.07,;17.04,-38.3,;15.7,-39.07,;15.71,-40.61,;17.04,-41.38,)|
BDBM50344292 O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cccs1)c1ccccc1 |r,wD:3.2,(-.81,1.63,;-.81,.09,;.52,-.68,;1.85,.09,;3.19,-.68,;4.52,.08,;5.84,-.68,;7.17,.09,;8.51,-.68,;9.84,.09,;11.17,-.69,;12.5,.08,;12.5,1.63,;11.16,2.39,;9.83,1.62,;4.52,1.62,;3.19,2.39,;1.85,1.63,;2.61,.3,;3.73,1.42,;-2.15,-.68,;-2.15,-2.22,;-3.48,-2.99,;-4.89,-2.37,;-5.92,-3.51,;-5.15,-4.84,;-3.65,-4.52,;-3.48,.09,;-3.47,1.64,;-4.8,2.41,;-6.14,1.64,;-6.13,.09,;-4.8,-.68,)|
BDBM50344293 O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1ccsc1)c1ccccc1 |r,wD:3.2,(21.62,.98,;21.62,-.56,;22.95,-1.33,;24.29,-.56,;25.62,-1.34,;26.95,-.57,;28.27,-1.34,;29.61,-.57,;30.94,-1.34,;32.27,-.57,;32.43,.97,;33.93,1.29,;34.71,-.05,;33.68,-1.19,;26.95,.97,;25.62,1.74,;24.28,.97,;25.04,-.35,;26.16,.77,;20.28,-1.33,;20.28,-2.87,;18.95,-3.64,;17.55,-3.02,;16.52,-4.16,;17.29,-5.49,;18.79,-5.17,;18.95,-.56,;18.96,.98,;17.63,1.75,;16.29,.98,;16.3,-.57,;17.63,-1.33,)|
BDBM50344294 O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccsc1)c1ccccc1 |r,wD:3.2,(.53,-12.66,;.53,-14.2,;1.87,-14.97,;3.2,-14.2,;4.53,-14.98,;5.86,-14.22,;7.19,-14.98,;8.52,-14.21,;9.85,-14.98,;11.19,-14.21,;12.51,-14.98,;13.85,-14.21,;13.85,-12.67,;12.5,-11.9,;11.18,-12.68,;5.87,-12.68,;4.54,-11.9,;3.19,-12.67,;3.95,-13.99,;5.08,-12.87,;-.8,-14.97,;-.8,-16.51,;-2.13,-17.28,;-3.54,-16.66,;-4.57,-17.8,;-3.8,-19.14,;-2.29,-18.82,;-2.13,-14.2,;-2.13,-12.66,;-3.46,-11.89,;-4.79,-12.66,;-4.79,-14.21,;-3.46,-14.97,)|
BDBM50344295 CCCCN(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)c1ccccc1 |r,wD:8.7,(18.9,-16.34,;20.24,-15.57,;21.57,-16.34,;22.91,-15.57,;22.91,-14.03,;24.24,-13.26,;24.24,-11.72,;25.57,-14.03,;26.91,-13.26,;28.24,-14.04,;29.57,-13.27,;30.89,-14.04,;32.23,-13.27,;33.56,-14.04,;33.56,-15.57,;34.89,-16.34,;36.22,-15.57,;36.22,-14.02,;34.88,-13.26,;29.58,-11.73,;28.24,-10.96,;26.9,-11.73,;27.66,-13.05,;28.79,-11.93,;21.57,-13.26,;21.58,-11.72,;20.25,-10.95,;18.91,-11.72,;18.92,-13.27,;20.25,-14.03,)|
BDBM50344296 CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)c1ccccc1 |r,wD:8.7,(-3.06,-29.35,;-1.73,-28.58,;-.39,-29.35,;.94,-28.58,;.94,-27.04,;2.27,-26.27,;2.27,-24.73,;3.61,-27.04,;4.94,-26.27,;6.27,-27.05,;7.6,-26.29,;8.93,-27.05,;10.26,-26.28,;11.6,-27.05,;12.93,-26.28,;14.26,-27.05,;15.59,-26.28,;15.59,-24.74,;14.25,-23.97,;12.92,-24.75,;7.61,-24.75,;6.28,-23.97,;4.94,-24.74,;5.69,-26.06,;6.82,-24.94,;-.39,-26.27,;-.38,-24.73,;-1.72,-23.96,;-3.05,-24.73,;-3.05,-26.28,;-1.71,-27.04,)|
BDBM50344297 CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1 |r,wD:8.7,(18.41,-29.52,;19.75,-28.75,;21.08,-29.52,;22.42,-28.75,;22.42,-27.21,;23.75,-26.44,;23.75,-24.9,;25.08,-27.21,;26.42,-26.44,;27.75,-27.21,;29.08,-26.45,;30.4,-27.21,;31.74,-26.44,;33.07,-27.21,;34.4,-26.44,;34.56,-24.9,;36.07,-24.58,;36.84,-25.91,;35.81,-27.06,;29.09,-24.91,;27.75,-24.14,;26.41,-24.9,;27.17,-26.23,;28.3,-25.11,;21.08,-26.44,;21.09,-24.89,;19.76,-24.12,;18.42,-24.89,;18.43,-26.44,;19.76,-27.21,)|
BDBM50344298 CCCCN(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)c1ccccc1 |r,wD:8.7,(-5.8,-41.35,;-4.46,-40.58,;-3.13,-41.35,;-1.8,-40.58,;-1.8,-39.04,;-.46,-38.27,;-.46,-36.73,;.87,-39.04,;2.2,-38.27,;3.54,-39.05,;4.87,-38.29,;6.19,-39.05,;7.52,-38.28,;8.86,-39.05,;10.19,-38.28,;11.52,-39.05,;12.85,-38.28,;12.85,-36.74,;11.51,-35.97,;10.18,-36.75,;4.87,-36.75,;3.54,-35.97,;2.2,-36.74,;2.96,-38.06,;4.08,-36.94,;-3.13,-38.27,;-3.12,-36.73,;-4.45,-35.96,;-5.79,-36.73,;-5.78,-38.28,;-4.45,-39.04,)|
BDBM50344299 Cc1cccc(c1)N(Cc1cc(F)c(F)cc1F)C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2 |r,wD:21.22,(-4.97,4.35,;-4.97,2.81,;-6.31,2.04,;-6.3,.49,;-4.97,-.27,;-3.65,.5,;-3.64,2.04,;-2.32,-.27,;-2.32,-1.81,;-3.65,-2.58,;-4.98,-1.8,;-6.31,-2.57,;-7.65,-1.8,;-6.32,-4.11,;-7.65,-4.89,;-4.97,-4.88,;-3.65,-4.11,;-2.31,-4.87,;-.98,.5,;-.98,2.04,;.35,-.27,;1.68,.5,;3.01,-.28,;4.34,.48,;5.67,-.28,;7,.49,;8.34,-.28,;9.67,.49,;11,-.28,;12.33,.49,;12.33,2.03,;10.99,2.8,;9.66,2.02,;4.35,2.02,;3.02,2.8,;1.68,2.03,;2.43,.71,;3.56,1.83,)|
BDBM50344300 Cc1cccc(c1)N(Cc1cc(F)c(F)cc1F)C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2 |r,wD:21.22,(19.44,3.82,;19.44,2.28,;18.1,1.51,;18.11,-.04,;19.44,-.8,;20.76,-.03,;20.77,1.51,;22.1,-.8,;22.1,-2.34,;20.76,-3.11,;19.43,-2.33,;18.1,-3.1,;16.77,-2.33,;18.1,-4.64,;16.77,-5.41,;19.44,-5.41,;20.77,-4.64,;22.11,-5.4,;23.43,-.03,;23.43,1.51,;24.76,-.8,;26.1,-.03,;27.43,-.81,;28.76,-.04,;30.08,-.81,;31.42,-.04,;32.75,-.81,;34.08,-.04,;35.41,-.81,;36.74,-.04,;36.74,1.5,;35.4,2.27,;34.07,1.5,;28.77,1.5,;27.43,2.27,;26.09,1.5,;26.85,.18,;27.98,1.3,)|
BDBM50344301 Fc1cccc(c1)N(Cc1cc(F)c(F)c(F)c1)C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2 |r,wD:21.22,(-3.92,-9.63,;-3.92,-11.17,;-5.25,-11.94,;-5.25,-13.49,;-3.91,-14.25,;-2.59,-13.48,;-2.58,-11.94,;-1.26,-14.25,;-1.26,-15.79,;-2.59,-16.56,;-3.92,-15.78,;-5.26,-16.55,;-6.59,-15.78,;-5.26,-18.09,;-6.59,-18.86,;-3.91,-18.86,;-3.91,-20.4,;-2.59,-18.09,;.07,-13.48,;.07,-11.94,;1.41,-14.25,;2.74,-13.48,;4.07,-14.26,;5.4,-13.49,;6.73,-14.26,;8.06,-13.49,;9.4,-14.25,;10.73,-13.48,;12.06,-14.26,;13.39,-13.49,;13.39,-11.95,;12.04,-11.18,;10.72,-11.95,;5.41,-11.95,;4.08,-11.18,;2.74,-11.94,;3.49,-13.27,;4.62,-12.15,)|
BDBM50344302 O=C(O[C@H]1CN2CCC1CC2)N(c1ccccc1)c1ccccc1 |r,wD:3.2,(-4.13,3.23,;-4.13,1.69,;-2.8,.92,;-1.47,1.69,;-.13,.92,;1.19,1.68,;1.2,3.22,;-.13,3.99,;-1.47,3.23,;-.71,1.9,;.41,3.02,;-5.46,.92,;-5.46,-.61,;-6.8,-1.38,;-6.8,-2.92,;-5.47,-3.69,;-4.13,-2.91,;-4.14,-1.38,;-6.79,1.69,;-6.79,3.23,;-8.12,4,;-9.46,3.23,;-9.45,1.69,;-8.12,.93,)|
BDBM50344303 O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)c1ccccc1 |r,wD:3.2,(10.51,3.48,;10.51,1.94,;11.85,1.17,;13.18,1.94,;14.51,1.17,;15.84,1.93,;15.85,3.47,;14.51,4.25,;13.17,3.48,;13.93,2.15,;15.06,3.27,;9.18,1.17,;9.18,-.37,;7.84,-1.14,;6.51,-.36,;5.18,-1.13,;5.18,-2.67,;6.52,-3.44,;7.85,-2.66,;7.84,1.94,;7.85,3.49,;6.52,4.26,;5.19,3.49,;5.19,1.94,;6.52,1.18,)|
BDBM50345754 CN1CCN(Cc2ccc3n(cc(Cl)c3c2)S(=O)(=O)c2ccc(F)cc2)CC1
BDBM50345777 CCN1CCN(Cc2ccc3n(ccc3c2)S(=O)(=O)c2ccccc2Br)CC1
BDBM50345692 [#6][N+]1([#6])[#6@@H]-2-[#6]-[#6]-[#6@@H]1-[#6]-[#6](-[#6]-2)\[#6]=[#6](/c1cccs1)-c1cccs1 |r,THB:10:8:1:4.5|
BDBM50345693 C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5|
BDBM50358783 Oc1ccc(C(=O)COc2ccccc2Br)c(O)c1
BDBM50347782 Fc1ccc(OCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)cc1
BDBM50347783 Cc1cc2n(C3CCN(CC3)C3CCOCC3)c(=O)[nH]c2cc1F
BDBM50360994 CN(C)C(=O)CN1CCCC(C1)c1nc2ccccc2n1Cc1ccc(F)cc1
BDBM50360998 Fc1ccc(Cn2c(nc3ccccc23)C2CCCN(Cc3ncco3)C2)cc1
BDBM50361000 Fc1ccc(Cn2c(nc3ccccc23)[C@@H]2CCCNC2)cc1 |r|
BDBM50361001 C(Cn1c(nc2ccccc12)C1CCCNC1)Oc1ccccc1
BDBM50361003 CN(C)C(=O)CN1CCCC(C1)c1nc2ccccc2n1CCOc1ccccc1
BDBM50361005 Fc1ccc(Cn2c(nc3ccccc23)[C@H]2CNCCO2)cc1 |r|
BDBM50361006 Cc1ccc(Cn2c(nc3ccccc23)C2CNCCO2)cc1C
BDBM50361007 Cc1ccc(Cn2c(nc3ccccc23)C2CNCCS2)cc1
BDBM50361008 Fc1ccc(Cn2c(nc3ccccc23)[C@H]2CNCCS2)cc1 |r|
BDBM50361009 COc1ccc(Cn2c(nc3ccccc23)[C@H]2CNCCS2)cc1 |r|
BDBM50356966 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccccc1C |r|
BDBM50356967 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|
BDBM50355610 CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:6.7:11.9.10,1:3:6.7:11.9.10,(10.09,.76,;9.35,2.05,;7.85,2.05,;10.09,3.35,;11.39,2.6,;10.09,4.89,;10.86,3.55,;10.3,2.58,;8.76,2.58,;7.43,3.35,;7.43,4.89,;8.76,5.66,;6.09,5.66,;6.09,7.2,;7.43,7.97,;4.76,7.97,;4.76,9.51,;3.43,10.28,;3.43,7.2,;3.43,5.66,;2.09,4.89,;.76,5.66,;.76,7.2,;2.09,7.97,)|
BDBM50355622 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1cccc(O)c1
BDBM50351402 Cn1c2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O |r|
BDBM50364142 Cn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O
BDBM50364143 COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O
BDBM50364144 COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCNCC3)n(CC#CC)c2c1=O
BDBM50364145 [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1cnc2c(C#N)c(-[#7]-3-[#6]-[#6]-[#7]-[#6]-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O
BDBM50364146 Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O |r|
BDBM50364147 COc1cccc(c1)C(=O)Cn1c(=O)n(C)c2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O |r|
BDBM50364148 CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nc(C)c4ccccc4n3)c(=O)c12
BDBM50364149 CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c12
BDBM50364150 CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c12
BDBM50364151 O=c1n(Cc2nccc3ccccc23)cnc2c(C#N)c(N3CCCNCC3)n(Cc3ccccc3)c12
BDBM50364152 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2ncn(-[#6]-c3nccc4ccccc34)c(=O)c12
BDBM50364153 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6])c(=O)c12 |r|
BDBM50364154 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6]-c3ncc4ccccc4n3)c(=O)c12 |r|
BDBM50364155 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6]-c3nc(-[#6])c4ccccc4n3)c(=O)c12 |r|
BDBM50364156 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6]-c3nccc4ccccc34)c(=O)c12 |r|
BDBM50364157 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6]-c3ccnc4ccccc34)c(=O)c12 |r|
BDBM50364158 [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1cnc2c(C#N)c(-[#7]-3-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O |r|
BDBM50364159 [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1cnc2c(C#N)c(-[#7]-3-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O |r|
BDBM50364160 CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c12 |r|
BDBM50364161 CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c12 |r|
BDBM50364162 COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(CC#CC)c2c1=O |r|
BDBM50364163 COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCC[C@@H](N)C3)n(CC#CC)c2c1=O |r|
BDBM50364164 N[C@H]1CCCN(C1)c1c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c2n1Cc1ccccc1 |r|
BDBM50364165 COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O |r|
BDBM50364166 COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCC[C@@H](N)C3)n(Cc3ccccc3)c2c1=O |r|
BDBM50364167 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3nc(-[#6])c4ccccc4n3)c(=O)c12 |r|
BDBM50364168 CC#CCn1c(N2CCCNCC2)c(C#N)c2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12
BDBM50364169 CC#CCn1c(N2CCCNCC2)c(C#N)c2n(C)c(=O)n(Cc3nccc4ccccc34)c(=O)c12
BDBM50364170 Cn1c2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c(=O)n(Cc2nccc3ccccc23)c1=O |r|
BDBM50364171 [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1c(=O)n(-[#6])c2c(C#N)c(-[#7]-3-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O |r|
BDBM50364172 Cn1c2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c(=O)n(C)c1=O |r|
BDBM50364173 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12 |r|
BDBM50364174 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3cnc4ccccc4n3)c(=O)c12 |r|
BDBM50364175 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3ncccc3C#N)c(=O)c12 |r|
BDBM50364176 CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2n(C)c(=O)n(Cc3nccc4ccccc34)c(=O)c12 |r|
BDBM50364177 COc1cccc(c1)C(=O)Cn1c(=O)n(C)c2c(C#N)c(N3CCC[C@H](N)C3)n(CC#CC)c2c1=O |r|
BDBM50364178 CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12 |r|
BDBM50364179 [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1c(=O)n(-[#6])c2c(C#N)c(-[#7]-3-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O
BDBM50364180 CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12 |r|
BDBM50364181 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12
BDBM50364182 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3cn4ccccc4n3)c(=O)c12
BDBM50364183 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3nc(-[#6])c4ccccc4n3)c(=O)c12
BDBM50364184 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3ncc4ccccc4c3C#N)c(=O)c12
BDBM50364185 [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3c(cnc4ccccc34)C#N)c(=O)c12
BDBM50364186 CC#CCn1c(N2CCCNCC2)c(C#N)c2n(C)c(=O)n(Cc3c(cnc4ccccc34)C#N)c(=O)c12
BDBM50364187 CC#CCn1c(N2CCCNCC2)c(C#N)c2n(C)c(=O)n(Cc3ncc4ccccc4c3C#N)c(=O)c12
BDBM50364326 COc1cc(OC(C)C)cc(c1)S(=O)(=O)c1ccc2[C@@H]3CCNC[C@@H]3Oc2c1 |r|
BDBM50362385 Cc1ccc2nonc2c1S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccc(Br)cn1
BDBM50362386 Cc1ccc2nonc2c1S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccncc1
BDBM50362387 Clc1ccc2nonc2c1S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccc(Br)cn1
BDBM50362388 Cc1ccc2nsnc2c1S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccncc1
BDBM50362389 Fc1ccc(c2nonc12)S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccc(Br)cn1
BDBM50362390 O=C(CCNS(=O)(=O)c1ccc2nsnc2c1)N1CCN(CC1)c1ccncc1
BDBM50362391 Brc1ccc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2ccccc12
BDBM50362392 O=C(CCNS(=O)(=O)c1cccc2scnc12)N1CCN(CC1)c1ccncc1
BDBM50362393 Brc1ccc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2ncccc12
BDBM50362394 O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(CC1)c1ccncc1
BDBM50362395 Brc1ccc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2cccnc12
BDBM50362396 CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccncc1
BDBM50362397 COc1cccc(c1)S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccc(Br)cn1
BDBM50362398 O=C(CCNS(=O)(=O)c1cccnc1)N1CCN(CC1)c1ccncc1
BDBM50362399 CC(=O)Nc1nc(C)c(s1)S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccc(Br)cn1
BDBM50362400 O=C(CCNS(=O)(=O)c1cccc(c1)-n1cnnn1)N1CCN(CC1)c1ccncc1
BDBM50362401 O=S(=O)(NCCCN1CCN(CC1)c1ccncc1)c1cccc2nsnc12
BDBM50362402 CN(CCC(=O)N1CCN(CC1)c1ccncc1)S(=O)(=O)c1cccc2nsnc12
BDBM50362367 O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccncc1
BDBM50362368 Cc1cnccc1N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362369 Fc1cc(ccn1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362370 Clc1cc(ccn1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362371 O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccccn1
BDBM50362372 Clc1ccnc(c1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362373 Fc1cccc(n1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362374 Clc1cccc(n1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362375 Cc1ccnc(c1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362376 Cc1cccc(n1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362377 Brc1ccc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362378 O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ncccn1
BDBM50362379 Clc1cnc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nsnc12
BDBM50362380 O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1nccs1
BDBM50362381 O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1nc2ccccc2s1
BDBM50362382 O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1nc2ccccc2o1
BDBM50362383 Brc1ccc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2nonc12
BDBM50362384 O=C(CCNS(=O)(=O)c1cccc2nonc12)N1CCN(CC1)c1ccncc1
BDBM50374004 CC(C)N(CCC(c1ccccc1)c1cc(CCNC(=O)CCCCCNC(=O)COc2ccc([CH+]\C=c3/ccc4=Cc5ccc(-c6cccs6)n5[B-](F)(F)n34)cc2)ccc1O)C(C)C |t:41|
BDBM50374005 CCCCN(CCCC)c1ccc(\C=C\c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1
BDBM50374006 CCN(CC)c1ccc(\C=C\c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1
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
BDBM50373841 CCCCOc1cccc(c1)C(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1
BDBM50383117 C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
BDBM50381654 C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)|
BDBM50382118 CCOC(=O)N1C2CCC1CC(C2)N1CCC[C@H](C1)NC(=O)c1ccccc1C |r,TLB:3:5:11.10.12:7.8|
BDBM50382119 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1cccc(Cl)c1 |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382120 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccccc1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382121 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1ccccc1 |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382122 CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc23)CC1
BDBM50382123 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NCCNC(=O)c1ccccc1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382124 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1ccccc1C |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382125 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1cccs1 |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382126 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1cc(F)cc(F)c1 |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382127 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1cccc(OC)c1 |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382128 CCOC(=O)N1C2CCC1CC(C2)N1CC[C@H](C1)NC(=O)c1ccccc1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382129 CCOC(=O)N1C2CCC1CC(C2)N1CCC[C@H](C1)NC(=O)c1ccccc1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382130 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1cccc(Cl)c1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382131 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)N1CCCCC1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382132 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)N1CCCCC1 |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382133 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccc(F)c(F)c1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382134 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccc(F)cc1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382135 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1cccs1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382136 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)C1CCCCC1 |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382137 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccccc1C |r,TLB:3:5:11.10.12:7.8|
BDBM50382138 CCOC(=O)N1C2CCC1CC(C2)N1CC[C@@H](C1)NC(=O)c1ccccc1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382139 CCOC(=O)N1C2CCC1CC(C2)N1CC[C@H](C1)NC(=O)c1ccccc1C |r,TLB:3:5:11.10.12:7.8|
BDBM50382140 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)C1CCCCC1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382141 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1cc(F)cc(F)c1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382142 C=CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccccc1 |r,TLB:4:6:12.11.13:8.9|
BDBM50382143 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)N1CCOCC1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382144 CCOC(=O)N1C2CCC1CC(C2)N1CCC[C@@H](C1)NC(=O)c1ccccc1C |r,TLB:3:5:11.10.12:7.8|
BDBM50382145 CCOC(=O)N1C2CCC1CC(C2)N1CC(C1)NC(=O)c1ccccc1 |TLB:3:5:11.10.12:7.8|
BDBM50382146 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccccc1Cl |r,TLB:3:5:11.10.12:7.8|
BDBM50382147 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)N1[C@@H](C)CCC[C@H]1C |r,TLB:3:5:11.10.12:7.8|
BDBM50382148 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1cccc(OC)c1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382149 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)C1CCCC1 |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382150 CC(C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccccc1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382151 CCOC(=O)N1[C@H]2CC[C@@H]1CC(C2)NCCNC(=O)c1ccc(C)c(F)c1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382152 CCOC(=O)N1CC[C@H]2[C@@H](CCCN2CCNC(=O)c2ccccc2)C1 |r|
BDBM50382153 CCOC(=O)N1C[C@H]2[C@@H](C1)C2NCCNC(=O)c1ccccc1C |r|
BDBM50382154 COC(=O)C12CCC(CC1)(CC2)NCCNC(=O)c1ccccc1
BDBM50382155 CCOC(=O)N1C2CCC1CC(C2)N1CCC[C@@H](C1)NC(=O)c1ccccc1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382156 CCOC(=O)N1C2CCC1CC(C2)N1CC[C@@H](C1)NC(=O)c1ccccc1C |r,TLB:3:5:11.10.12:7.8|
BDBM50382157 COC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccccc1 |r,TLB:2:4:10.9.11:6.7|
BDBM50382158 O=C(OCc1ccccc1)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccccc1 |r,TLB:1:10:16.15.17:12.13|
BDBM50382159 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)N1CCCC1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382160 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@H](C2)NCCNC(=O)c1ccncc1 |r,TLB:3:5:11.10.12:7.8|
BDBM50382161 CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)N1CCOCC1 |r,TLB:3:5:12:8.9,THB:13:12:5.6.11:8.9|
BDBM50382162 CCOC(=O)N1CC[C@H]2[C@H](CCCN2CCNC(=O)c2ccccc2)C1 |r|
BDBM50366923 CCN(C)C1CCCc2ccncc12
BDBM50366775 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c1ccccc1)c1ccccc1 |r|
BDBM50366538 C(Oc1nsnc1[C@H]1CN2CC[C@@H]1C2)C#Cc1ccccc1 |r,TLB:6:7:11.10:13|
BDBM50378083 CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:10.11.9:6.7,THB:12:10:3:6.7,1:3:10.11.9:6.7,(8.93,-5.03,;7.4,-5.04,;6.62,-3.72,;6.64,-6.39,;5.29,-5.61,;6.91,-7.92,;5.92,-9.27,;7.1,-8.56,;7.69,-7.22,;9.45,-7.19,;9.72,-8.74,;8.74,-7.92,;9.71,-10.27,;11.04,-11.06,;11.03,-12.6,;12.38,-10.29,;13.71,-11.07,;15.04,-10.31,;12.39,-8.75,;13.74,-8,;13.74,-6.46,;12.41,-5.67,;11.07,-6.44,;11.06,-7.98,)|
BDBM50376982 CC#CCn1c(NC[C@H](C)N)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c12
BDBM50376983 CC#CCn1c(nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCNCC1
BDBM50376984 CC#CCn1c(nc2c(C)nn(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
BDBM50376985 CC#CCn1c(nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
BDBM50376986 CC#CCn1c(NCCN)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c12
BDBM50376987 CC#CCn1c(nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCCNCC1
BDBM50376989 CC#CCn1c(nc2cnn(Cc3ccc(C#N)c4ccccc34)c(=O)c12)N1CCCC(N)C1 |w:31.35|
BDBM50376991 CC#CCn1c(nc2cnn(CC3=Nc4ccccc4Oc4ccccc34)c(=O)c12)N1CCC[C@@H](N)C1 |t:12|
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,)|
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,)|
BDBM50367705 COC(=O)C1=CCC[S+](C)C1 |t:4|
BDBM50367706 CCOC(=O)C1=CCC[S+](C)C1 |t:5|
BDBM50368127 CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:8:9:1:3.5.4,8:7:1:3.5.4,THB:10:4:9.7:1|
BDBM50369037 CCCCCCOc1nccnc1[C@H]1CN2CCC1CC2 |r,wU:13.13,(4.09,3.27,;5.44,2.49,;5.44,.95,;6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
BDBM50370569 C[C@H]1CC[C@H](C)N1CCCOc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCOCC1
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,)|
BDBM50369792 [H]C12CCC([H])(CC(C1)OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C[C@@H](CC)c1ccccc1 |r,TLB:9:7:25:3.2|
BDBM50369793 [H]C12CCC([H])(CC(C1)OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C[C@H](C)c1ccccc1 |r,TLB:9:7:25:3.2|
BDBM50369794 [H]C12CCC([H])(CC(C1)OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C[C@@H](C)c1ccccc1 |r,TLB:9:7:25:3.2|
BDBM50369795 [H]C12CCC([H])(CC(C1)OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C[C@H](CC)c1ccccc1 |r,TLB:9:7:25:3.2|
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|
BDBM50384286 C(N1C2CCC1CC2)C12C3C4C5C3C1C5C24 |(-5.61,-3.69,;-7.14,-3.71,;-8.06,-2.48,;-9.52,-2.97,;-9.5,-4.51,;-8.03,-4.97,;-7.91,-3.48,;-9.07,-3.48,;-4.82,-5,;-4.25,-5.46,;-4.26,-7.4,;-2.32,-7.27,;-2.32,-5.32,;-2.89,-4.88,;-2.89,-6.83,;-4.82,-6.96,)|
BDBM50384295 C(C1CCCCC1)N1C2CCC1CC2
BDBM50388666 Fc1cccc2N(CCCN3CCC(CC3)n3c4ccccc4[nH]c3=O)C(=O)CCc12
BDBM50388667 Fc1ccc2n(C3CCN(CCCN4C(=O)COc5ccccc45)CC3)c(=O)[nH]c2c1
BDBM50388668 O=C1COc2ccccc2N1CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50388670 Fc1cccc2CCC(=O)N(CCCN3CCC(CC3)n3c4ccccc4[nH]c3=O)c12
BDBM50388671 O=C1CCc2ccccc2N1CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50388672 Fc1cccc2n(C3CCN(CCCN4C(=O)COc5ccccc45)CC3)c(=O)[nH]c12
BDBM50388673 O=C1CCc2ccccc2N1CCCN1CCC(CC1)c1ccc2[nH]ccc2c1
BDBM50388674 O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1
BDBM50388677 O=C1COc2ccccc2N1CCCN1CCC(CC1)n1c2cnccc2[nH]c1=O
BDBM50388678 O=C1COc2ccccc2N1CCCN1CCC(CC1)n1c2ncccc2[nH]c1=O
BDBM50388680 O=C1CCc2ncccc2N1CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50388683 Fc1ccc2[nH]c(=O)n(C3CCN(CCCN4C(=O)COc5ccccc45)CC3)c2c1
BDBM50388684 O=C1CCc2cccnc2N1CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O
BDBM50388937 OC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2)c2c(F)ccc(F)c2c1=O
BDBM50388938 OC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2)c2c(F)cccc2c1=O
BDBM50388939 OC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2)c2cccc(F)c2c1=O
BDBM50388940 Cn1cc(cn1)-c1ccc(Cn2cc(C(O)=O)c(=O)c3c(F)cccc23)c(F)c1
BDBM50387760 O=C(C1CN(C1)S(=O)(=O)c1cccc2cnccc12)N1CC2CN(CC2C1)c1ccncc1
BDBM50387761 O=C(C1CN(C1)S(=O)(=O)c1cccc2nonc12)N1CC2CN(CC2C1)c1ccncc1
BDBM50387762 O=C(C1CN(C1)S(=O)(=O)c1cccc2cnccc12)N1CCN(CC1)c1ccncc1
BDBM50387763 Cc1cc(ccn1)N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
BDBM50387764 O=C(C1CN(C1)S(=O)(=O)c1ccc2OCCc2c1)N1CCN(CC1)c1ccncc1
BDBM50387765 Clc1cc(ccn1)N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
BDBM50387766 Cc1cc(cnc1Cl)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387767 O=C(C1CN(C1)S(=O)(=O)c1cccnc1)N1CCN(CC1)c1ccncc1
BDBM50387768 Clc1ccc(cn1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387769 Cc1cnccc1N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
BDBM50387770 Cc1cc(cc(C)n1)N1CCN(CC1)C(=O)C1CN(C1)S(=O)(=O)c1cccc2cnccc12
BDBM50387771 Clc1nccc2c(cccc12)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387772 O=C(C1CN(C1)S(=O)(=O)c1ccc2OCOc2c1)N1CCN(CC1)c1ccncc1
BDBM50387773 Clc1cccc(c1Cl)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387774 Cn1cc(cn1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387775 Clc1ncccc1S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387776 O=C(C1CN(C1)S(=O)(=O)c1cccc2cnccc12)N1CCN(CC1)c1ccncn1
BDBM50387777 Clc1cccc(c1Cl)S(=O)(=O)N1CC(C1)C(=O)N1CC2CN(CC2C1)c1ccncc1
BDBM50387778 Clc1ncccc1S(=O)(=O)N1CC(C1)C(=O)N1CC2CN(CC2C1)c1ccncc1
BDBM50387779 Clc1cc2c(cccc2cn1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387780 Fc1cccc(c1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387781 O=C(C1CN(C1)S(=O)(=O)c1ccc2ncccc2c1)N1CCN(CC1)c1ccncc1
BDBM50387782 O=C(C1CN(C1)S(=O)(=O)c1cccc2ncccc12)N1CCN(CC1)c1ccncc1
BDBM50387783 O=C(C1CN(C1)S(=O)(=O)c1cccc2OCOc12)N1CC2CN(CC2C1)c1ccncc1
BDBM50387784 O=C(C1CN(C1)S(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccncc1
BDBM50387785 Cc1cc2c(cccc2cn1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387786 O=C(C1CN(C1)S(=O)(=O)c1ccc2occc2c1)N1CCN(CC1)c1ccncc1
BDBM50387787 Cc1noc(C)c1S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387788 FC(F)(F)Oc1ccccc1S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387789 Cc1nc(c(s1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1)C(F)(F)F
BDBM50387790 Cc1cc2c(cccc2cn1)S(=O)(=O)N1CC(C1)C(=O)N1CC2CN(CC2C1)c1ccncc1
BDBM50387791 Fc1c(Cl)cccc1S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387792 O=C(C1CN(C1)S(=O)(=O)c1cccc2nsnc12)N1CC2CN(CC2C1)c1ccncc1
BDBM50387793 Fc1cccc(c1)S(=O)(=O)N1CC(C1)C(=O)N1CC2CN(CC2C1)c1ccncc1
BDBM50387794 Clc1cccc(c1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387795 Clc1cc2c(cccc2c(Cl)n1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387796 O=C(C1CCCN(C1)S(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccncc1
BDBM50387797 O=C(C1CCN(C1)S(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccncc1
BDBM50387798 Clc1ccc(nc1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387799 O=C(C1CN(C1)S(=O)(=O)c1ccc2cn[nH]c2c1)N1CCN(CC1)c1ccncc1
BDBM50387800 COc1ccc(cn1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387801 FC(F)(F)c1ccc(cn1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50387802 O=C(C1CN(C1)S(=O)(=O)c1cccc2ncccc12)N1CC2CN(CC2C1)c1ccncc1
BDBM50387803 O=C(C1CN(C1)S(=O)(=O)c1cccc2nonc12)N1CCN(CC1)c1ccncc1
BDBM50387804 Cc1ccnc(c1)S(=O)(=O)N1CC(C1)C(=O)N1CCN(CC1)c1ccncc1
BDBM50394743 CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc12
BDBM50391741 Cc1ccc2[nH]c(=O)n(C3CCN(CC3)C3CCOCC3)c2c1
BDBM50391742 O=c1[nH]c2ccccc2n1C1CCN(CC1)C1CCOCC1
BDBM50391743 O=c1[nH]c2ccccc2n1C1CCN(CC1)C1CCCCC1
BDBM50385672 CN(C)CC1COCC(O1)(c1ccccc1)c1ccccc1
BDBM50385673 C[N+](C)(C)C[C@@H]1COCC(O1)(c1ccccc1)c1ccccc1 |r|
BDBM50385674 C[N+](C)(C)C[C@@H]1COC[C@H](O1)c1ccccc1 |r|
BDBM50385675 CC[C@H]1COC[C@@H](C[N+](C)(C)C)O1 |r|
BDBM50385676 CN(C)C[C@@H]1COCC(O1)(c1ccccc1)c1ccccc1 |r|
BDBM50385677 CN(C)C[C@H]1COCC(O1)(c1ccccc1)c1ccccc1 |r|
BDBM50385678 C[N+](C)(C)C[C@@H]1COC[C@@H](O1)C(c1ccccc1)c1ccccc1 |r|
BDBM50385679 C[N+](C)(C)C[C@H]1COCC(O1)(c1ccccc1)c1ccccc1 |r|
BDBM50385680 C[N+](C)(C)C[C@@H]1COC[C@@H](O1)c1ccccc1 |r|
BDBM50385681 CC[C@@H]1COC[C@@H](C[N+](C)(C)C)O1 |r|
BDBM50385682 C[C@H]1COC[C@@H](C[N+](C)(C)C)O1 |r|
BDBM50385683 C[N+](C)(C)C[C@@H]1COC[C@H](O1)C(c1ccccc1)c1ccccc1 |r|
BDBM50395965 CN1CCN(CC1)C(=O)C(F)(Cc1ccccc1)c1ccccc1
BDBM50395966 CN1CCN(CC1)C(=O)[C@@](F)(Cc1ccccc1)c1ccccc1 |r|
BDBM50395967 CN1CCN(CC1)C(=O)[C@](F)(Cc1ccccc1)c1ccccc1 |r|
BDBM50395968 CN1CCN(CC1)C(=O)C(Cc1cccnc1)c1ccccc1
BDBM50395969 CN1CCN(CC1)C(=O)C(Cc1ccncc1)c1ccccc1
BDBM50395970 CN1CCN(CC1)C(=O)[C@H](Oc1ccccc1)c1ccccc1 |r|
BDBM50395971 O=C(C(Cc1ccccc1)c1ccccc1)N1CC[C@H]2CCCN2CC1 |r|
BDBM50395972 CC(C)N1CCCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395973 CCN1CCCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395974 CN1CCCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395975 CN(C)CCOC(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395976 O=C(C(Cc1ccccc1)c1ccccc1)N1CCN2CCCCC2C1
BDBM50395977 O=C(C(Cc1ccccc1)c1ccccc1)N1CCC(CC1)N1CCCC1
BDBM50395978 CCN1CCN(CC1(C)C)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395979 CCN1CCN(CC1C)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395980 CC1CN(CCN1C)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395981 CC(C)N1CCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395982 CCN1CCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395983 CN1CCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395984 CN1CCN(CC1)C(=O)[C@@H](Oc1ccccc1)c1ccccc1 |r|
BDBM50395985 O=C(C(Cc1ccccc1)c1ccccc1)N1CCCNCC1
BDBM50395986 CC1CCN(C)CCN1C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395987 O=C(C(Cc1ccccc1)c1ccccc1)N1CCN(CC1)c1ccncc1
BDBM50395988 COCCN1CCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395989 CN1C[C@H]2CN(C[C@H]2C1)C(=O)C(Cc1ccccc1)c1ccccc1 |r|
BDBM50395990 CN(C)CCN(C)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395991 CN(C)CCNC(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395992 CN1CCN(CC1c1ccccc1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395993 CN1CCN(C(C1)c1ccccc1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395994 C[N+]1(C)CCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395995 O=C(C(Cc1ccccc1)c1ccccc1)N1CCNCC1
BDBM50395996 CC(C)CN1CCN(CC1)C(=O)C(Cc1ccccc1)c1ccccc1
BDBM50395997 CN1CCN(CC1)C(=O)C(C)(Cc1ccccc1)c1ccccc1
BDBM50395998 CN1CCN(CC1)C(=O)C1(CC1c1ccccc1)c1ccccc1
BDBM50395999 CN1CCN(CC1)C(=O)C(=C/c1ccccc1)\c1ccccc1
BDBM50396000 CN1CCN(CC1)C(=O)[C@H](Cc1ccccc1)c1ccccc1 |r|
BDBM50396483 CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
BDBM50397219 F[B-]1(F)n2c(CC3C=CC(CCC(=O)NCCCCCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc56)CC4)=[N+]13)ccc2-c1cccs1 |c:7,t:49|
BDBM50397220 F[B-]1(F)n2c(CC3C=CC(CCC(=O)NCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc56)CC4)=[N+]13)ccc2-c1cccs1 |c:7,t:45|
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
BDBM50401363 COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1OC |TLB:8:19:10.11:17,13:15:10.11:17,THB:9:10:19.15:17,18:19:9.12:7,10:9:19.15:7,12:11:19.15:17,16:15:9.12:7,11:12:19.15:7,6:7:9.12:19.15|
BDBM50401376 COc1ccc(CCN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1 |TLB:9:20:11.12:18,14:16:11.12:18,THB:10:11:20.16:18,19:20:10.13:8,11:10:20.16:8,13:12:20.16:18,17:16:10.13:8,12:13:20.16:8,7:8:10.13:20.16|
BDBM50401384 COc1ccccc1CN1C2C3C4C5C3C1(O)C1C5CC4C21 |TLB:10:21:12.13:19,15:17:12.13:19,THB:11:12:21.17:19,20:21:11.14:9,12:11:21.17:9,14:13:21.17:19,18:17:11.14:9,13:14:21.17:9,8:9:11.14:21.17|
BDBM50401037 COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC |t:15|
BDBM50401038 Cc1ccccc1C(=O)CCCN1CCC(CCCCCN)CC1
BDBM50401040 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC3CCN(CCCC(=O)c4ccccc4C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |(39.75,-15.81,;41.08,-16.58,;42.41,-15.81,;42.41,-14.27,;41.08,-13.5,;43.75,-16.58,;43.74,-18.13,;45.08,-18.9,;46.42,-18.13,;47.76,-18.9,;47.76,-20.44,;46.43,-21.2,;46.44,-22.74,;47.77,-23.51,;49.11,-22.73,;49.1,-21.19,;50.42,-20.41,;51.77,-21.17,;49.65,-19.07,;51.19,-19.07,;47.77,-25.04,;47.37,-26.53,;46.28,-25.44,;49.1,-25.81,;49.1,-27.35,;47.76,-28.12,;46.43,-27.35,;45.1,-28.12,;43.76,-27.35,;42.43,-28.12,;41.11,-27.34,;39.77,-28.1,;39.77,-29.65,;38.43,-30.41,;37.1,-29.63,;35.76,-30.4,;34.43,-29.62,;34.44,-28.08,;33.09,-30.38,;33.09,-31.92,;31.76,-32.68,;30.42,-31.91,;30.43,-30.36,;31.77,-29.6,;31.78,-28.06,;41.1,-30.42,;42.44,-29.66,;49.1,-18.12,;50.44,-18.9,;51.79,-18.12,;51.79,-16.56,;50.44,-15.78,;49.1,-16.56,;47.75,-15.79,;46.41,-16.58,;45.08,-15.81,;53.12,-15.79,;53.12,-14.25,;54.46,-13.48,;54.46,-16.56,;55.79,-15.79,)|
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
BDBM50415145 CN1CCC[C@@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
BDBM50415146 CN1CCC[C@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
BDBM50415147 CN1CCC[C@@H]1c1ccc(o1)[C@](O)(C1CCCCC1)c1ccccc1 |r|
BDBM50415148 CN1CCC[C@H]1c1ccc(o1)[C@](O)(C1CCCCC1)c1ccccc1 |r|
BDBM50415149 CN1CCCC1c1ccc(o1)C(c1ccccc1)c1ccccc1
BDBM50415150 CN1CCCC1c1ccc(o1)C(C1CCCCC1)c1ccccc1
BDBM50415151 C[N+]1(C)CCCC1c1ccc(o1)C(O)(c1ccccc1)c1ccccc1
BDBM50415152 C[N+]1(C)CCCC1c1ccc(o1)C(O)(C1CCCCC1)c1ccccc1
BDBM50415153 C[N+]1(C)CCC[C@@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
BDBM50415154 C[N+]1(C)CCC[C@H]1c1ccc(o1)[C@@](O)(C1CCCCC1)c1ccccc1 |r|
BDBM50415155 C[N+]1(C)CCC[C@@H]1c1ccc(o1)[C@](O)(C1CCCCC1)c1ccccc1 |r|
BDBM50415156 C[N+]1(C)CCC[C@H]1c1ccc(o1)[C@](O)(C1CCCCC1)c1ccccc1 |r|
BDBM50415157 C[N+]1(C)CCCC1c1ccc(o1)C(c1ccccc1)c1ccccc1
BDBM50415158 C[N+]1(C)CCCC1c1ccc(o1)C(C1CCCCC1)c1ccccc1
BDBM50415221 C[C@@H]1O[C@H](C[N+](C)(C)C)COC1(C)C |r|
BDBM50415222 C[C@@H]1CO[C@H](C[N+](C)(C)C)CO1 |r|
BDBM50415223 C[C@H]1O[C@H](C[N+](C)(C)C)COC1(C)C |r|
BDBM50415224 C[C@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C |r|
BDBM50415225 C[C@@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C |r|
BDBM50415212 C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C |r|
BDBM50415213 C[C@H]1OC[C@@H](C[N+](C)(C)C)O[C@H]1C |r|
BDBM50415214 CC1(C)OC[C@@H](C[N+](C)(C)C)OC1(C)C |r|
BDBM50415215 C[C@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C |r|
BDBM50415216 CC1(C)CO[C@H](C[N+](C)(C)C)CO1 |r|
BDBM50415143 CN1CCCC1c1ccc(o1)C(O)(c1ccccc1)c1ccccc1
BDBM50415144 CN1CCCC1c1ccc(o1)C(O)(C1CCCCC1)c1ccccc1
BDBM50415217 C[C@H]1CO[C@H](C[N+](C)(C)C)CO1 |r|
BDBM50415218 C[C@@H]1COC[C@@H](C[N+](C)(C)C)O1 |r|
BDBM50415219 C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@H]1C |r|
BDBM50415220 CC1(C)COC[C@@H](C[N+](C)(C)C)O1 |r|
BDBM50403048 CN1CCC=C(C1)N1C(SCC1=O)c1ccc(C)cc1 |c:4|
BDBM50401885 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(CC[N+](C)(C)C)Cc2ccccc2)cc1 |r|
BDBM50401886 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C(C)C)C(C)C)cc1 |r|
BDBM50401887 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(C)CCCCCC2)cc1 |r|
BDBM50401888 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCCC2)cc1 |r|
BDBM50401889 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCC2)cc1 |r|
BDBM50401890 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C)C23CC4CC(CC(C4)C2)C3)cc1 |r,TLB:28:31:34:38.37.36,THB:32:33:36:40.31.39,32:31:34.33.38:36,39:31:34:38.37.36,39:37:34:40.32.31|
BDBM50401891 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)cc1 |r|
BDBM50401892 CC[N+](CC)(CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(cc1)C(=O)OC(C)C)Cc1ccc(Cl)cc1 |r|
BDBM50401893 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1 |r|
BDBM50401894 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1 |r|
BDBM50401895 CC[N+]1(CCCC1)C1CCN(CC1)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(cc1)C(=O)OC(C)C |r|
BDBM50401896 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(CC2)[N+]2(Cc3ccc(Cl)cc3)CCCC2)cc1 |r|
BDBM50401897 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H](C2)[N+](C)(C)Cc2ccc(Cl)cc2)cc1 |r|
BDBM50403547 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
BDBM50401898 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H](C2)[N+](C)(C)Cc2ccc(Cl)cc2)cc1 |r|
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|
BDBM50401873 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCc2n(Cc3ccc(Cl)cc3)cc[n+]2Cc2ccc(Cl)cc2)cc1 |r|
BDBM50401874 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(C)cc[n+]2Cc2ccc(Cl)cc2)cc1 |r|
BDBM50401875 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(C)cc[n+]2C)cc1 |r|
BDBM50401876 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(CCc3ccccc3)CC2)cc1 |r|
BDBM50401877 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](CC3CCc4ccccc4C3)(Cc3ccc(Cl)cc3)CC2)cc1 |r|
BDBM50401878 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](CC3CCCCC3)(Cc3ccc(Cl)cc3)CC2)cc1 |r|
BDBM50401879 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(CC2)C(C)C)cc1 |r|
BDBM50401880 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(CC3CCCCC3)CC2)cc1 |r|
BDBM50401881 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(Cc3ccc4OCOc4c3)CC2)cc1 |r|
BDBM50401882 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(C)(C)C[N+](C)(C)Cc2ccc(Cl)cc2)cc1 |r|
BDBM50401883 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1 |r|
BDBM50401884 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc3ccccc3c2)cc1 |r|
BDBM50417445 C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)c1ccccc1
BDBM50416139 C[C@H]1CNCC[C@]1(F)CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1 |r|
BDBM50416140 Fc1cccc(-c2cccc(Cl)c2)c1C(=O)NCC1=CCNCC1 |t:20|
BDBM50416141 C[C@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1 |r|
BDBM50416142 Fc1cccc(-c2cc(Cl)ccc2Cl)c1C(=O)NCC1CCNCC1
BDBM50416143 Fc1cccc(-c2cccc(Cl)c2)c1-c1noc(n1)C1CCNCC1
BDBM50416144 Fc1cccc(-c2cccc(Cl)c2)c1-c1noc(CC2CCNCC2)n1
BDBM50416145 C[C@H]1CNCC[C@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1 |r|
BDBM50416146 Fc1c(Cl)ccc(-c2cccc(Cl)c2)c1C(=O)NCC1CCNCC1
BDBM50416147 CC[C@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1 |r|
BDBM50416148 F[C@@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1 |r|
BDBM50416149 FC1=C(CNC(=O)c2c(F)c(Cl)ccc2-c2cccc(Cl)c2)CCNC1 |c:1|
BDBM50416150 Fc1cccc(-c2cccc(Cl)c2)c1C(=O)NCC1(F)CCNCC1
BDBM50416151 OC(CCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
BDBM50416152 Clc1cccc(c1)-c1ccccc1\C=C\CC1CCNCC1
BDBM50416153 Clc1cccc(c1)-c1ccccc1OCCC1CCNCC1
BDBM50416154 Clc1cccc(c1)-c1ccccc1COCC1CCNCC1
BDBM50416155 Clc1cccc(c1)-c1ccccc1CNCC1CCNCC1
BDBM50416156 CC(=O)N(CC1CCNCC1)Cc1ccccc1-c1cccc(Cl)c1
BDBM50416157 Clc1cccc(c1)-c1ccccc1CNC(=O)C1CCNCC1
BDBM50416158 CN(Cc1ccccc1-c1cccc(Cl)c1)C(=O)C1CCNCC1
BDBM50416159 Clc1cccc(c1)-c1ccccc1CC(=O)NC1CCNCC1
BDBM50416160 CN(C1CCNCC1)C(=O)Cc1ccccc1-c1cccc(Cl)c1
BDBM50416161 Clc1cccc(c1)-c1ccccc1S(=O)(=O)NCC1CCNCC1
BDBM50416162 CN(CC1CCNCC1)S(=O)(=O)c1ccccc1-c1cccc(Cl)c1
BDBM50416163 CS(=O)(=O)N(CC1CCNCC1)Cc1c(F)cccc1-c1cccc(Cl)c1
BDBM50416164 Clc1cccc(c1)-c1ccccc1S(=O)(=O)CCC1CCNCC1
BDBM50416165 Fc1cccc(-c2cc(Cl)ccc2Cl)c1-c1nc(no1)C1CCNCC1
BDBM50416166 Clc1csc(n1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416167 Fc1cccc(C(=O)NCC2CCNCC2)c1-c1cccc(Cl)c1
BDBM50416168 Fc1ccc(C(=O)NCC2CCNCC2)c(c1)-c1cccc(Cl)c1
BDBM50416169 Fc1ccc(-c2cccc(Cl)c2)c(c1)C(=O)NCC1CCNCC1
BDBM50416170 Fc1cccc(-c2cccc(Cl)c2)c1C(=O)NCC1CCNCC1
BDBM50416171 Clc1cccc(c1)-c1c(Cl)cccc1C(=O)NCC1CCNCC1
BDBM50416172 Clc1cccc(c1)-c1cc(Cl)ccc1C(=O)NCC1CCNCC1
BDBM50416173 Clc1cccc(c1)-c1ccc(Cl)cc1C(=O)NCC1CCNCC1
BDBM50416174 Clc1cccc(c1)-c1cccc(Cl)c1C(=O)NCC1CCNCC1
BDBM50416175 Cc1cccc(C(=O)NCC2CCNCC2)c1-c1cccc(Cl)c1
BDBM50416176 Cc1ccc(C(=O)NCC2CCNCC2)c(c1)-c1cccc(Cl)c1
BDBM50416177 Cc1ccc(-c2cccc(Cl)c2)c(c1)C(=O)NCC1CCNCC1
BDBM50416178 Cc1cccc(-c2cccc(Cl)c2)c1C(=O)NCC1CCNCC1
BDBM50416179 Clc1cccc(c1)-c1cccnc1C(=O)NCC1CCNCC1
BDBM50416180 Clc1cccc(c1)-c1ccncc1C(=O)NCC1CCNCC1
BDBM50416181 Clc1cccc(c1)-c1cnccc1C(=O)NCC1CCNCC1
BDBM50416182 Clc1cccc(c1)-c1ncccc1C(=O)NCC1CCNCC1
BDBM50416183 Clc1cccc(c1)-c1ccsc1C(=O)NCC1CCNCC1
BDBM50416184 Cn1cc(c(n1)C(=O)NCC1CCNCC1)-c1cccc(Cl)c1
BDBM50416185 Clc1cccc(c1)-c1ccccc1C(=O)NCCC1CCNCC1
BDBM50416186 Clc1cccc(c1)-c1ccccc1NC(=O)CC1CCNCC1
BDBM50416187 CN(C(=O)CC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
BDBM50416188 CC(=O)N(C(=O)CC1CCNCC1)c1ccccc1-c1ccc(Cl)cc1
BDBM50416189 Clc1cccc(c1)-c1ccccc1C(=O)OCC1CCNCC1
BDBM50416198 Clc1csc(n1)-c1ccccc1C(=O)NC1CCNC1
BDBM50416199 Clc1csc(n1)-c1ccccc1C(=O)NCC1CCCNC1
BDBM50416200 Clc1csc(n1)-c1ccccc1C(=O)NC1CCNCC1
BDBM50416201 Clc1csc(n1)-c1ccccc1C(=O)NC1CCCNC1
BDBM50416202 Clc1csc(n1)-c1ccccc1C(=O)NCC1CNCCO1
BDBM50416203 Clc1csc(n1)-c1ccccc1C(=O)NC1CCCCNC1
BDBM50416204 Fc1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416205 Fc1ccc(cc1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416206 Clc1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416207 CS(=O)(=O)c1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416208 NC(=O)c1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416209 CN(C)C(=O)c1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416210 COCc1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416211 NS(=O)(=O)c1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416212 O=C(NCc1ccncc1)c1ccccc1-c1nccs1
BDBM50416725 CCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(OC)ccc2oc1=O |r,wD:3.2,6.6,(19.01,1.41,;18.25,.07,;16.71,.05,;15.96,-1.29,;14.42,-1.31,;13.66,-2.66,;14.46,-3.98,;12.91,-3.97,;16,-3.95,;16.75,-2.62,;13.7,-5.32,;14.49,-6.64,;13.75,-7.98,;12.21,-8.01,;11.41,-6.69,;12.16,-5.34,;11.47,-9.36,;9.99,-9.84,;8.65,-9.08,;7.32,-9.84,;6,-9.08,;4.66,-9.84,;7.32,-11.4,;8.65,-12.17,;9.99,-11.4,;11.47,-11.88,;12.38,-10.62,;13.92,-10.62,)|
BDBM50416726 CCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(ccc2oc1=O)C#N |r,wD:3.2,6.6,(19.01,1.41,;18.26,.07,;16.72,.05,;15.96,-1.29,;14.42,-1.31,;13.66,-2.66,;14.46,-3.98,;12.91,-3.97,;16,-3.95,;16.75,-2.62,;13.7,-5.32,;14.49,-6.64,;13.75,-7.98,;12.21,-8.01,;11.41,-6.69,;12.16,-5.34,;11.47,-9.36,;9.99,-9.84,;8.65,-9.08,;7.32,-9.85,;7.32,-11.41,;8.66,-12.17,;9.99,-11.41,;11.47,-11.88,;12.38,-10.62,;13.92,-10.63,;5.99,-9.08,;4.66,-8.31,)|
BDBM50416727 CCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(ccc2oc1=O)S(C)(=O)=O |r,wD:3.2,6.6,(19.47,-2.31,;18.72,-3.65,;17.18,-3.67,;16.42,-5.01,;14.88,-5.04,;14.13,-6.38,;14.92,-7.7,;13.37,-7.7,;16.46,-7.68,;17.21,-6.34,;14.16,-9.04,;14.95,-10.36,;14.21,-11.7,;12.67,-11.73,;11.87,-10.41,;12.62,-9.07,;11.93,-13.08,;10.45,-13.56,;9.12,-12.8,;7.79,-13.57,;7.78,-15.13,;9.12,-15.89,;10.45,-15.13,;11.93,-15.6,;12.84,-14.34,;14.38,-14.35,;6.46,-12.8,;5.12,-13.57,;5.12,-12.03,;7.54,-11.7,)|
BDBM50416728 CCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(ccc2oc1=O)S(=O)(=O)CC |r,wD:3.2,6.6,(19.47,-2.31,;18.72,-3.65,;17.18,-3.67,;16.42,-5.02,;14.88,-5.04,;14.13,-6.38,;14.92,-7.7,;13.37,-7.7,;16.46,-7.68,;17.21,-6.34,;14.17,-9.04,;14.96,-10.36,;14.21,-11.7,;12.67,-11.73,;11.87,-10.42,;12.62,-9.07,;11.93,-13.08,;10.45,-13.56,;9.12,-12.81,;7.79,-13.57,;7.79,-15.13,;9.12,-15.89,;10.45,-15.13,;11.93,-15.6,;12.84,-14.35,;14.38,-14.35,;6.46,-12.8,;5.68,-11.46,;7.22,-11.46,;5.12,-13.57,;3.79,-12.81,)|
BDBM50416729 CCCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(ccc2oc1=O)S(C)(=O)=O |r,wD:4.3,7.7,(21.01,-2.29,;19.47,-2.31,;18.72,-3.65,;17.18,-3.67,;16.42,-5.02,;14.88,-5.04,;14.13,-6.38,;14.92,-7.7,;13.37,-7.7,;16.46,-7.68,;17.21,-6.34,;14.17,-9.04,;14.96,-10.36,;14.21,-11.7,;12.67,-11.73,;11.87,-10.42,;12.62,-9.07,;11.93,-13.08,;10.45,-13.56,;9.12,-12.81,;7.79,-13.57,;7.79,-15.13,;9.12,-15.89,;10.45,-15.13,;11.93,-15.6,;12.84,-14.35,;14.38,-14.35,;6.46,-12.8,;5.12,-13.57,;5.68,-11.46,;7.22,-11.46,)|
BDBM50416730 COCCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(C)ccc2oc1=O |r,wD:5.4,8.8,(21.77,-.95,;21.02,-2.29,;19.48,-2.31,;18.72,-3.65,;17.18,-3.67,;16.43,-5.02,;14.89,-5.04,;14.13,-6.38,;14.92,-7.7,;13.38,-7.7,;16.47,-7.68,;17.21,-6.34,;14.17,-9.04,;14.96,-10.37,;14.22,-11.71,;12.67,-11.73,;11.88,-10.42,;12.63,-9.07,;11.94,-13.09,;10.45,-13.56,;9.12,-12.81,;7.79,-13.57,;6.46,-12.8,;7.79,-15.13,;9.12,-15.89,;10.45,-15.13,;11.94,-15.61,;12.85,-14.35,;14.39,-14.35,)|
BDBM50416731 COCCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(ccc2oc1=O)C#N |r,wD:5.4,8.8,(17.03,-5.3,;16.28,-6.64,;14.74,-6.66,;13.99,-8,;12.45,-8.02,;11.69,-9.36,;10.15,-9.39,;9.39,-10.73,;10.19,-12.05,;8.64,-12.05,;11.73,-12.03,;12.48,-10.69,;9.43,-13.39,;10.22,-14.71,;9.48,-16.05,;7.94,-16.08,;7.14,-14.77,;7.89,-13.42,;7.2,-17.43,;5.72,-17.91,;4.38,-17.16,;3.05,-17.92,;3.05,-19.48,;4.39,-20.24,;5.72,-19.48,;7.2,-19.96,;8.11,-18.7,;9.65,-18.7,;1.72,-17.15,;.39,-16.38,)|
BDBM50416732 CCCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(C)c(F)cc2[nH]c1=O |r,wD:4.3,7.7,(20.55,1.43,;19.01,1.41,;18.26,.07,;16.72,.05,;15.96,-1.29,;14.42,-1.31,;13.66,-2.66,;14.46,-3.98,;12.91,-3.97,;16,-3.95,;16.75,-2.62,;13.7,-5.32,;14.49,-6.64,;13.75,-7.98,;12.21,-8.01,;11.41,-6.69,;12.16,-5.34,;11.47,-9.36,;9.99,-9.84,;8.65,-9.08,;7.32,-9.85,;5.99,-9.07,;7.32,-11.41,;5.99,-12.18,;8.66,-12.17,;9.99,-11.41,;11.47,-11.88,;12.38,-10.62,;13.92,-10.63,)|
BDBM50416733 CCCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)N1C(=O)Cc2ccc(C)cc12 |r,wD:4.3,7.7,(20.54,1.43,;19,1.41,;18.25,.07,;16.71,.05,;15.96,-1.29,;14.42,-1.31,;13.66,-2.66,;14.45,-3.97,;12.91,-3.97,;15.99,-3.95,;16.74,-2.62,;13.7,-5.32,;14.49,-6.64,;13.74,-7.98,;12.2,-8.01,;11.41,-6.69,;12.16,-5.34,;11.47,-9.36,;12.38,-10.62,;13.92,-10.62,;11.47,-11.88,;9.99,-11.4,;8.65,-12.17,;7.32,-11.4,;7.32,-9.84,;5.99,-9.07,;8.65,-9.08,;9.98,-9.84,)|
BDBM50416734 CCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)N1C(=O)Cc2ccc(C)cc12 |r,wD:3.2,6.6,(19,1.41,;18.25,.07,;16.71,.05,;15.96,-1.29,;14.42,-1.31,;13.66,-2.66,;14.45,-3.97,;12.91,-3.97,;15.99,-3.95,;16.74,-2.62,;13.7,-5.32,;14.49,-6.64,;13.74,-7.98,;12.2,-8,;11.4,-6.69,;12.16,-5.34,;11.46,-9.36,;12.38,-10.62,;13.92,-10.62,;11.47,-11.88,;9.98,-11.4,;8.65,-12.16,;7.32,-11.4,;7.32,-9.84,;5.99,-9.07,;8.65,-9.08,;9.98,-9.84,)|
BDBM50416735 CO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)N1C(=O)Cc2ccc(C)cc12 |r,wD:2.1,5.5,(18.25,.07,;16.71,.05,;15.95,-1.29,;14.41,-1.31,;13.66,-2.66,;14.45,-3.97,;12.9,-3.97,;15.99,-3.95,;16.74,-2.62,;13.69,-5.31,;14.48,-6.64,;13.74,-7.98,;12.2,-8,;11.4,-6.69,;12.15,-5.34,;11.46,-9.36,;12.37,-10.62,;13.91,-10.62,;11.46,-11.88,;9.98,-11.4,;8.65,-12.16,;7.32,-11.4,;7.32,-9.84,;5.99,-9.07,;8.65,-9.08,;9.98,-9.83,)|
BDBM50416736 CO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(C)ccc2oc1=O |r,wD:2.1,5.5,(6.13,6.12,;4.59,6.1,;3.84,4.76,;2.3,4.74,;1.54,3.39,;2.33,2.07,;.79,2.07,;3.87,2.09,;4.62,3.43,;1.58,.73,;2.37,-.59,;1.62,-1.93,;.08,-1.96,;-.71,-.64,;.04,.7,;-.65,-3.31,;-2.14,-3.79,;-3.47,-3.03,;-4.8,-3.8,;-6.13,-3.02,;-4.8,-5.35,;-3.47,-6.12,;-2.13,-5.35,;-.65,-5.83,;.26,-4.57,;1.8,-4.58,)|
BDBM50416737 CCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2ccccc2oc1=O |r,wD:3.2,6.6,(19,1.41,;18.25,.07,;16.71,.05,;15.96,-1.29,;14.42,-1.31,;13.66,-2.66,;14.45,-3.97,;12.91,-3.97,;15.99,-3.95,;16.74,-2.62,;13.7,-5.32,;14.49,-6.64,;13.74,-7.98,;12.2,-8.01,;11.41,-6.69,;12.16,-5.34,;11.47,-9.36,;9.98,-9.84,;8.65,-9.08,;7.32,-9.84,;7.32,-11.4,;8.65,-12.17,;9.99,-11.4,;11.47,-11.88,;12.38,-10.62,;13.92,-10.62,)|
BDBM50416738 CCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(C)c(F)cc2oc1=O |r,wD:3.2,6.6,(19.01,1.41,;18.26,.07,;16.72,.05,;15.96,-1.29,;14.42,-1.31,;13.66,-2.66,;14.46,-3.98,;12.91,-3.97,;16,-3.95,;16.75,-2.62,;13.7,-5.32,;14.49,-6.64,;13.75,-7.98,;12.21,-8.01,;11.41,-6.69,;12.16,-5.34,;11.47,-9.36,;9.99,-9.84,;8.65,-9.08,;7.32,-9.85,;5.99,-9.07,;7.32,-11.41,;5.99,-12.18,;8.66,-12.17,;9.99,-11.41,;11.47,-11.88,;12.38,-10.62,;13.92,-10.63,)|
BDBM50416739 CCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)n1c2cc(C)cc(F)c2oc1=O |r,wD:3.2,6.6,(19.01,1.41,;18.26,.07,;16.72,.05,;15.96,-1.29,;14.42,-1.31,;13.66,-2.66,;14.46,-3.98,;12.91,-3.97,;16,-3.95,;16.75,-2.62,;13.7,-5.32,;14.49,-6.64,;13.75,-7.98,;12.21,-8.01,;11.41,-6.69,;12.16,-5.34,;11.47,-9.36,;9.99,-9.84,;8.65,-9.08,;7.32,-9.85,;5.99,-9.07,;7.32,-11.41,;8.66,-12.17,;8.66,-13.71,;9.99,-11.41,;11.47,-11.88,;12.38,-10.62,;13.92,-10.63,)|
BDBM50416254 N[C@H]1CC[C@H](CNC(=O)c2ccccc2-c2cccc(Cl)c2)CC1 |r,wU:4.4,wD:1.0,(22.72,-24.05,;21.39,-24.82,;20.05,-24.05,;18.71,-24.81,;18.72,-26.34,;17.39,-27.12,;16.05,-26.35,;14.72,-27.12,;14.72,-28.66,;13.38,-26.35,;13.38,-24.8,;12.04,-24.04,;10.71,-24.81,;10.71,-26.35,;12.05,-27.12,;12.05,-28.66,;13.38,-29.42,;13.38,-30.96,;12.05,-31.74,;10.71,-30.97,;9.38,-31.74,;10.71,-29.43,;20.05,-27.12,;21.38,-26.36,)|
BDBM50416255 Clc1cccc(c1)-c1ccccc1C(=O)NC[C@@H]1C[C@@H]2CC[C@H](C1)N2 |r,TLB:16:17:24:20.21|
BDBM50416256 Clc1cccc(c1)-c1ccccc1C(=O)NCC12CCN(CC1)C2
BDBM50416257 Clc1cccc(c1)-c1ccccc1C(=O)NCC1CCN2CCCC1C2
BDBM50416258 Clc1cccc(c1)-c1ccccc1C(=O)NCC12CCN(CC1)CC2
BDBM50416259 Clc1ccccc1-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416190 Clc1cccc(c1)-c1ccccc1C(=O)CCC1CCNCC1
BDBM50416191 CC1CNCC=C1CNC(=O)c1c(F)c(Cl)ccc1-c1cccc(Cl)c1 |c:5|
BDBM50416192 Clc1csc(n1)-c1ccccc1C(=O)NCC12CCN(CC1)CC2
BDBM50416193 CC1(C)CC(CNC(=O)c2ccccc2-c2nc(Cl)cs2)CC(C)(C)N1
BDBM50416194 Clc1csc(n1)-c1ccccc1C(=O)NCc1ccncc1
BDBM50416195 Clc1csc(n1)-c1ccccc1C(=O)NCC1CCOCC1
BDBM50416196 Clc1csc(n1)-c1ccccc1C(=O)NCC1CCNC1
BDBM50416197 Clc1csc(n1)-c1ccccc1C(=O)NCC1CCCN1
BDBM50416213 O=C(NCc1ccncc1)c1ccccc1-c1cccs1
BDBM50416214 O=C(NCc1ccncc1)c1ccccc1-c1ccsc1
BDBM50416215 O=C(NCc1ccncc1)c1ccccc1-c1cccnc1
BDBM50416216 O=C(NCc1ccncc1)c1ccccc1-c1ccncc1
BDBM50416217 O=C(NCc1ccncc1)c1ccccc1-c1ccco1
BDBM50416218 O=C(NCc1ccncc1)c1ccccc1-c1cccc2ccccc12
BDBM50416219 O=C(NCc1ccncc1)c1ccccc1-c1ccc2ccccc2c1
BDBM50416220 Clc1ccc(s1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416221 Cc1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416222 Cc1ccc(cc1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416223 COc1ccccc1-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416224 COc1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416225 COc1ccc(cc1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416226 FC(F)(F)c1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416227 FC(F)(F)c1ccc(cc1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416228 CC(=O)c1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416229 CC(=O)Nc1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416230 O=C(NCC1CCNCC1)c1ccccc1-c1cccc(c1)-c1ccccc1
BDBM50416231 OC(=O)c1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416232 O=C(NCC1CCNCC1)c1ccccc1-c1cccc(c1)C#N
BDBM50416233 CN(C)c1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416234 FC(F)(F)Oc1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416235 Fc1c(Cl)cccc1-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416236 Clc1cccc(c1Cl)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416237 Cc1c(Cl)cccc1-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416238 Fc1ccc(cc1Cl)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416239 Clc1ccc(cc1Cl)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416240 Cc1ccc(cc1Cl)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416241 Fc1cc(Cl)cc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416242 Clc1cc(Cl)cc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416243 Cc1cc(Cl)cc(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416244 Fc1ccc(Cl)cc1-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416245 Clc1ccc(Cl)c(c1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416246 Cc1ccc(Cl)cc1-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416247 CN1CCC(CNC(=O)c2ccccc2-c2cccc(Cl)c2)CC1
BDBM50416248 CC1CC(CNC(=O)c2ccccc2-c2cccc(Cl)c2)CCN1
BDBM50416249 CC1CNCCC1CNC(=O)c1ccccc1-c1cccc(Cl)c1
BDBM50416250 CC1(CNC(=O)c2ccccc2-c2cccc(Cl)c2)CCNCC1
BDBM50416251 CC(NC(=O)c1ccccc1-c1cccc(Cl)c1)C1CCNCC1
BDBM50416252 CN(CC1CCNCC1)C(=O)c1ccccc1-c1cccc(Cl)c1
BDBM50416253 CC1(C)CNCCC1CNC(=O)c1cc(Cl)ccc1-c1cccc(Cl)c1
BDBM50413123 CNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
BDBM50413124 CC(C)COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50413125 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50413126 CCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50413127 COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50413128 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413129 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413130 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2Cl)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413131 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413132 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(cc2)C(=O)c2ccccc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413133 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(cc2)-c2ccccc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413134 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)F)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413135 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(cc2)C#N)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413136 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413137 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413138 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413139 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413140 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413141 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413142 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413143 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(CC3CC3)C2)cc1 |r|
BDBM50413144 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(CC)C2)cc1 |r|
BDBM50413145 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccccc3)C2)cc1 |r|
BDBM50413146 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(c3)C(F)(F)F)C2)cc1 |r|
BDBM50413147 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(Cl)c3)C2)cc1 |r|
BDBM50413148 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc4OCOc4c3)C2)cc1 |r|
BDBM50413149 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccccc3OC)C2)cc1 |r|
BDBM50413150 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(OC)c3)C2)cc1 |r|
BDBM50413151 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(OC)cc3)C2)cc1 |r|
BDBM50413152 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(O)c3)C2)cc1 |r|
BDBM50413153 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(c3)C#N)C2)cc1 |r|
BDBM50413103 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(F)cc3)C2)cc1 |r|
BDBM50413104 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc(F)cc3)C2)cc1 |r|
BDBM50413105 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50413106 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+]3(C2)CCCCCC3)cc1 |r|
BDBM50413107 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](CC3CC3)(CC3CC3)C2)cc1 |r|
BDBM50413108 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](CC=C)(Cc3cccc(O)c3)C2)cc1 |r|
BDBM50413109 C[N+]1(Cc2ccc(O)cc2)CCC[C@@H](C1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(s1)C(=O)OC1CCCCC1 |r|
BDBM50413110 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)s1 |r|
BDBM50413111 Cc1nc(no1)-c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50413112 Cc1noc(n1)-c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50413113 CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50412728 C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CC4CCNCC4)c3)ccc2F)CCN1 |r|
BDBM50412729 C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCNCC4)c3)ccc2F)CCN1 |r|
BDBM50412730 C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(c3)C#N)ccc2F)CCN1 |r|
BDBM50412731 CCC(=O)c1cccc(c1)C(=O)NCc1ccc(F)c(c1)-c1cccc(CN2CCN[C@@H](C)C2)c1 |r|
BDBM50412732 C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(c3)C(C)=O)ccc2F)CCN1 |r|
BDBM50412733 C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CC[N+](C)(C)CC4)c3)ccc2F)CCN1 |r|
BDBM50412734 O=C(NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1)c1ccc2OCOc2c1
BDBM50413114 Oc1ccc(C[C@H](NC(=O)Nc2ccc(cc2)C(=O)N2CCOCC2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
BDBM50413115 CCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
BDBM50413116 Oc1ccc(C[C@H](NC(=O)Nc2ccc(cc2)C(=O)NCc2ccccc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
BDBM50412310 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)[C@@H]2CCCC[C@H]12 |r|
BDBM50412311 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)[C@@H]2CCCC[C@@H]12 |r|
BDBM50412312 CN(C)[C@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc12 |r|
BDBM50412313 CN(C)[C@@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc12 |r|
BDBM50412314 CN(C)[C@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc12 |r|
BDBM50412315 CN(C)[C@@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc12 |r|
BDBM50412416 C1CNC(C1)c1ccco1
BDBM50413117 Oc1ccc(C[C@H](NC(=O)Nc2ccc(cc2)C(=O)Nc2ccccc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
BDBM50413118 Oc1ccc(C[C@H](NC(=O)Nc2ccc(cc2)C(=O)NCC2CC2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
BDBM50412418 Cc1ccc(o1)[C@@H]1CCC[N+]1(C)C |r|
BDBM50412419 Cc1ccc(o1)[C@H]1CCC[N+]1(C)C |r|
BDBM50412420 C[N+]1(C)CCC[C@H]1c1ccco1 |r|
BDBM50412421 C[N+]1(C)CCC[C@@H]1c1ccco1 |r|
BDBM50413119 CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
BDBM50413120 CCCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
BDBM50412340 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1 |r|
BDBM50412422 CN1CCC[C@H]1c1ccc(C)o1 |r|
BDBM50412423 CN1CCC[C@@H]1c1ccc(C)o1 |r|
BDBM50412424 CN1CCC[C@H]1c1ccco1 |r|
BDBM50412425 CN1CCC[C@@H]1c1ccco1 |r|
BDBM50412426 Cc1ccc(o1)[C@@H]1CCCN1 |r|
BDBM50412173 CN1CCC[C@@H]1[C@@H]1CS(=O)[C@](O1)(C1CCCCC1)c1ccccc1 |r|
BDBM50412174 C[N+](C)(C)C[C@@H]1CS(=O)[C@](O1)(C1CCCCC1)c1ccccc1 |r|
BDBM50412427 Cc1ccc(o1)[C@H]1CCCN1 |r|
BDBM50412428 C1CN[C@@H](C1)c1ccco1 |r|
BDBM50412429 C1CN[C@H](C1)c1ccco1 |r|
BDBM50413121 CCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1 |r|
BDBM50413122 Oc1ccc(C[C@H](NC(=O)Nc2ccc(cc2)C(=O)OCC2CC2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50412175 CN1CCC[C@H]1[C@H]1CS(=O)[C@@](O1)(C1CCCCC1)c1ccccc1 |r|
BDBM50412176 CN1CCC[C@H]1[C@H]1CS(=O)[C@](O1)(C1CCCCC1)c1ccccc1 |r|
BDBM50412177 CN1CCC[C@@H]1[C@@H]1CS(=O)[C@@](O1)(C1CCCCC1)c1ccccc1 |r|
BDBM50412341 CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50412342 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50412343 CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50412344 CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
BDBM50412345 CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCc2cn3cc(C)sc3[n+]2Cc2ccc3ccccc3c2)cc1 |r|
BDBM50412178 CN1CCC[C@H]1[C@H]1CS(=O)C(O1)(c1ccccc1)c1ccccc1 |r|
BDBM50412179 CN1CCC[C@@H]1[C@@H]1CS(=O)C(O1)(c1ccccc1)c1ccccc1 |r|
BDBM50412180 C[N+]1(C)CCC[C@H]1[C@H]1CS(=O)[C@@](O1)(C1CCCCC1)c1ccccc1 |r|
BDBM50412181 C[N+]1(C)CCC[C@@H]1[C@@H]1CS(=O)[C@](O1)(C1CCCCC1)c1ccccc1 |r|
BDBM50412182 C[N+]1(C)CCC[C@H]1[C@H]1CS(=O)[C@](O1)(C1CCCCC1)c1ccccc1 |r|
BDBM50412183 C[N+]1(C)CCC[C@@H]1[C@@H]1CS(=O)[C@@](O1)(C1CCCCC1)c1ccccc1 |r|
BDBM50412184 C[N+]1(C)CCC[C@H]1[C@H]1CS(=O)C(O1)(c1ccccc1)c1ccccc1 |r|
BDBM50412185 C[N+]1(C)CCC[C@@H]1[C@@H]1CS(=O)C(O1)(c1ccccc1)c1ccccc1 |r|
BDBM50412346 Cc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(s3)C(=O)OC3CCCCC3)[n+](Cc3ccc4ccccc4c3)c2s1 |r|
BDBM50426223 CCOC(=O)C1=C(CCN(C1)C1CCN(CC1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 |t:5|
BDBM50426224 CCOC(=O)C1=C(CCN(C1)C1CCN(CC1)C(=O)c1c(Cl)cccc1Cl)c1ccccc1 |t:5|
BDBM50426225 CCOC(=O)C1=C(CCN(C1)C1CCN(CC1)C(=O)c1c(C)cccc1C)c1ccccc1 |t:5|
BDBM50426226 CCOC(=O)C1=C(CCN(CCc2ccc3OCOc3c2)C1)c1ccccc1 |t:5|
BDBM50426227 CCOC(=O)C1=C(CCN(CCc2ccc3OCCc3c2)C1)c1ccccc1 |t:5|
BDBM50426228 CCOC(=O)C1=C(CCN(CCc2ccc(OC)cc2)C1)c1ccccc1 |t:5|
BDBM50426229 CCOC(=O)C1=C(CCN(CCc2ccccc2)C1)c1ccccc1 |t:5|
BDBM50426230 COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2ccccc2OC)cc1OC |t:11|
BDBM50426231 COc1cccc(c1)C1=C(CN(C)CC1)C(=O)OCCc1ccc(OC)c(OC)c1 |t:9|
BDBM50426232 COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2ccccc2F)cc1OC |t:11|
BDBM50426233 COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2cccc(F)c2)cc1OC |t:11|
BDBM50426234 COc1ccccc1C1=C(CN(C)CC1)C(=O)OCCc1ccc2OCCc2c1 |t:9|
BDBM50426235 COc1cccc(c1)C1=C(CN(C)CC1)C(=O)OCCc1ccc2OCCc2c1 |t:9|
BDBM50426236 CN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccccc1F |c:4|
BDBM50426237 CN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1cccc(F)c1 |c:4|
BDBM50426238 CCN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccc(F)cc1 |c:5|
BDBM50426239 COc1ccc(OCCOC(=O)C2=C(CCN(C)C2)c2ccccc2)cc1 |t:12|
BDBM50426240 COC(COC(=O)C1=C(CCN(C)C1)c1ccccc1)c1ccccc1 |t:7|
BDBM50426241 CN1CCC(=C(C1)C(=O)OCCc1cccc2ccccc12)c1ccccc1 |c:4|
BDBM50426242 COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2ccccc2)cc1OC |t:11|
BDBM50426243 COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2ccccc2)cc1C |t:11|
BDBM50426244 CN1CCC(=C(C1)C(=O)OCCc1cccc(F)c1)c1ccccc1 |c:4|
BDBM50426245 CN1CCC(=C(C1)C(=O)OCCc1cccc(C)c1)c1ccccc1 |c:4|
BDBM50426246 CN1CCC(=C(C1)C(=O)OCCc1ccc(cc1)S(C)(=O)=O)c1ccccc1 |c:4|
BDBM50426247 CSc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2ccccc2)cc1 |t:11|
BDBM50426248 CN1CCC(=C(C1)C(=O)OCCCc1ccc2OCCc2c1)c1ccccc1 |c:4|
BDBM50426249 CN1CCC(=C(C1)C(=O)OCc1ccc2OCCc2c1)c1ccccc1 |c:4|
BDBM50426250 COc1ccc(CCCCOC(=O)C2=C(CCN(C)C2)c2ccccc2)cc1 |t:13|
BDBM50426251 CCCCN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccccc1 |c:7|
BDBM50426252 CCCN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccccc1 |c:6|
BDBM50426253 CN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccccc1 |c:4|
BDBM50426254 CCCCN1CCC(=C(C1)C(=O)OCCc1ccc(OC)cc1)c1ccccc1 |c:7|
BDBM50426255 CCCN1CCC(=C(C1)C(=O)OCCc1ccc(OC)cc1)c1ccccc1 |c:6|
BDBM50426256 COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2ccccc2)cc1 |t:11|
BDBM50426257 COc1ccc(CCOC(=O)C2=C(CCN(Cc3ccc(OC)cc3)C2)c2ccccc2)cc1 |t:11|
BDBM50426258 CCN1CCC(=C(C1)C(=O)OCCc1ccsc1)c1ccccc1 |c:5|
BDBM50426259 CCN1CCC(=C(C1)C(=O)OCCc1ccncc1)c1ccccc1 |c:5|
BDBM50426260 CCN1CCC(=C(C1)C(=O)OCCc1ccccn1)c1ccccc1 |c:5|
BDBM50426261 CCN1CCC(=C(C1)C(=O)OCCc1c(C)cc(C)cc1C)c1ccccc1 |c:5|
BDBM50426262 CCN1CCC(=C(C1)C(=O)OCCc1cc(OC)c(OC)c(OC)c1)c1ccccc1 |c:5|
BDBM50426263 CCN1CCC(=C(C1)C(=O)OCCc1ccc(OC)c(F)c1)c1ccccc1 |c:5|
BDBM50426264 CCN1CCC(=C(C1)C(=O)OCc1ccc2OCOc2c1)c1ccccc1 |c:5|
BDBM50426265 CCN1CCC(=C(C1)C(=O)OCCc1ccc2OCOc2c1)c1ccccc1 |c:5|
BDBM50426266 CCN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccccc1 |c:5|
BDBM50426267 CCN1CCC(=C(C1)C(=O)OCCc1ccc(cc1)S(C)(=O)=O)c1ccccc1 |c:5|
BDBM50426268 CCN1CCC(=C(C1)C(=O)OCCc1ccc(cc1)[N+]([O-])=O)c1ccccc1 |c:5|
BDBM50426269 CCN1CCC(=C(C1)C(=O)OCCc1ccc(Br)cc1)c1ccccc1 |c:5|
BDBM50426270 CCN1CCC(=C(C1)C(=O)OCCc1ccc(Cl)cc1)c1ccccc1 |c:5|
BDBM50426271 CCN1CCC(=C(C1)C(=O)OCCc1ccc(F)cc1)c1ccccc1 |c:5|
BDBM50426272 CCN1CCC(=C(C1)C(=O)OCCc1ccccc1C)c1ccccc1 |c:5|
BDBM50426273 CCN1CCC(=C(C1)C(=O)O[C@@H](C)Cc1ccc(OC)cc1)c1ccccc1 |r,c:5|
BDBM50426274 CCN1CCC(=C(C1)C(=O)OCCCc1ccc(OC)cc1)c1ccccc1 |c:5|
BDBM50426275 CCN1CCC(=C(C1)C(=O)OCc1ccc(OC)cc1)c1ccccc1 |c:5|
BDBM50426276 CCN1CCC(=C(C1)C(=O)OCCc1cccc(OC)c1)c1ccccc1 |c:5|
BDBM50426277 CCN1CCC(=C(C1)C(=O)OCCc1ccccc1OC)c1ccccc1 |c:5|
BDBM50426279 CN1CCC(=CC1)c1ccccc1C(=O)OCCc1ccc2OCCc2c1 |c:4|
BDBM50426280 CN1CCC(C(=O)OCCc2ccc3OCCc3c2)=C(C1)c1ccccc1 |c:20|
BDBM50426281 COc1ccc(CCOC(=O)C2=C(CN(C)CC2)c2ccccc2)cc1OC |t:11|
BDBM50426284 CCCCc1[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c2c1C(=O)OCC
BDBM50423968 Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
BDBM50424650 Cn1cc(cn1)-c1ccc(CN2C(=O)OCc3ccccc23)c(F)c1
BDBM50424651 Cn1cc(cn1)-c1ccc(CN2C(=O)C(O)(CF)c3ccccc23)c(F)c1
BDBM50424652 Cn1cc(cn1)-c1ccc(CN2C(=O)C(C)(O)c3ccccc23)c(F)c1
BDBM50424653 CN(C)C1(C)C(=O)N(Cc2ccc(cc2)-c2cnn(C)c2)c2ccccc12
BDBM50424654 Cn1cc(cn1)-c1ccc(CN2C(=O)C(C)(N)c3ccccc23)c(F)c1
BDBM50424655 CC1C(=O)N(Cc2ccc(cc2F)-c2cnn(C)c2)c2ccccc12
BDBM50424656 Cn1cc(cn1)-c1ccc(Cn2c3ccccc3ccc2=O)c(F)c1
BDBM50424657 Cn1cc(cn1)-c1ccc(CN2C(=O)C(O)(c3ccccc23)C(F)(F)F)c(Cl)c1
BDBM50424658 Cn1cc(cn1)-c1ccc(CN2C(=O)C(F)(c3ccccc23)C(F)(F)F)c(F)c1
BDBM50424659 Cn1cc(cn1)-c1ccc(CN2c3ccccc3CS2(=O)=O)c(F)c1
BDBM50423967 Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
BDBM50424114 Cc1ccccc1CN1CCC(CC1)N1CCC(C(F)C1)n1c2ccccc2[nH]c1=O
BDBM50424115 O=c1[nH]c2ccccc2n1C1CCN(CC1)C1CC2CCC(C1)N2Cc1ccccc1 |TLB:13:16:23:19.20|
BDBM50424116 Clc1ccccc1CN1C2CCC1CC(C2)N1CCC(CC1)n1c2ccccc2[nH]c1=O |THB:16:14:8:10.11|
BDBM50424117 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccc(nc1)C(F)(F)F |r|
BDBM50424118 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1cc(Br)cc(Br)c1 |r|
BDBM50424119 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1cccc(Br)c1 |r|
BDBM50424120 CCOC(=O)N1CCC(CC1)N[C@H]1CCCN(C1)C(=O)c1ccccc1 |r|
BDBM50424122 Cc1ccccc1CN1CCC(CC1)N1CC2CC(CC2C1)n1c2ccccc2[nH]c1=O
BDBM50424639 Cn1cc(cn1)-c1ccc(CN2C(=O)CCc3ccccc23)c(F)c1
BDBM50424640 Cn1cc(cn1)-c1ccc(CN2C(=O)COc3ccccc23)c(F)c1
BDBM50424641 Cn1cc(cn1)-c1ccc(CN2C(=O)C(O)(c3ccccc23)C(F)(F)F)c(F)c1
BDBM50424642 Cn1cc(cn1)-c1ccc(CN2C(=O)C(O)(c3ccccc23)C(F)(F)F)cc1
BDBM50424643 CCn1cc(cn1)-c1ccc(CN2C(=O)C(O)(c3ccccc23)C(F)(F)F)c(F)c1
BDBM50424644 Cn1cc(cn1)-c1ccc(CN2C(=O)CSc3ccccc23)c(F)c1
BDBM50424645 Cn1cc(cn1)-c1ccc(CN2C(=O)Cc3ccccc23)c(F)c1
BDBM50424646 Cn1cc(cn1)-c1ccc(CN2C(=O)C(N)c3ccccc23)c(F)c1
BDBM50424647 Cn1cc(cn1)-c1ccc(CN2C(=O)CS(=O)(=O)c3ccccc23)c(F)c1
BDBM50424648 Cn1cc(cn1)-c1ccc(CN2C(=O)CS(=O)c3ccccc23)c(F)c1
BDBM50424649 Cn1cc(cn1)-c1ccc(CN2C(=O)NCc3ccccc23)c(F)c1
BDBM50423609 CN1CCC=C(C1)c1nsnc1OCCCCCCN |c:4|
BDBM50423610 CN1CCC=C(C1)c1nsnc1OCCCCCN |c:4|
BDBM50423611 CN1CCC=C(C1)c1nsnc1OCCCN |c:4|
BDBM50423612 CN1CCC=C(C1)c1nsnc1OCCN |c:4|
BDBM50423613 CN1CCC=C(C1)c1nsnc1OCC(O)=O |c:4|
BDBM50423614 CN1CCC=C(C1)c1nsnc1OCCCCO |c:4|
BDBM50423616 CNCCCCOc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50423617 CN1CCC=C(C1)c1nsnc1OCCCCN |c:4|
BDBM50423618 CN1CCC=C(C1)c1nsnc1OCCCO |c:4|
BDBM50423619 CN1CCC=C(C1)c1nsnc1OCCO |c:4|
BDBM50421341 COC(=O)[C@H]1C[C@H]2C[C@@H]1N(C)C2
BDBM50421342 COC(=O)[C@@H]1C[C@H]2CN[C@@H]1C2
BDBM50421343 COC(=O)[C@@H]1C[C@@H]2C[C@H]1N(C)C2
BDBM50421344 COC(=O)[C@H]1C[C@@H]2CN[C@H]1C2
BDBM50428138 CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@H](CN1CC[C@@H](C1)N1C(=O)Cc3ccccc13)C2 |r,THB:3:5:11.28.10:7.8|
BDBM50430306 Cn1cc(cn1)-c1cc(F)c(CN2C(=O)C3(CCN(C3)C3CCCC3)c3ccccc23)cc1F
BDBM50430307 Cn1cc(cn1)-c1cc(F)c(CN2C(=O)C3(CCN(C3)C3CCCC3)c3ccccc23)c(F)c1
BDBM50430308 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)C3CCCC3)c3ccccc23)cc1F
BDBM50430309 Cc1nn(C)cc1-c1ccc(CN2C(=O)C3(CCN(C3)C3CCCC3)c3ccccc23)c(F)c1
BDBM50430310 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)c3ncccn3)c3ccccc23)c(F)c1
BDBM50430311 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)C(=O)C3CCCCC3)c3ccccc23)c(F)c1
BDBM50430312 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)C(=O)C3CCC3)c3ccccc23)c(F)c1
BDBM50430313 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(CC(F)F)C3)c3ccccc23)c(F)c1
BDBM50430314 CCN1CCC2(C1)C(=O)N(Cc1ccc(cc1F)-c1cnn(C)c1)c1ccccc21
BDBM50430315 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)C3CCCC3)c3ccccc23)c(F)c1
BDBM50430316 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)C3CCCCCC3)c3ccccc23)c(F)c1
BDBM50430317 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)C3CCCCC3)c3ccccc23)c(F)c1
BDBM50430318 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)C3CCCC3)c3ccccc23)cc1
BDBM50430319 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)C3CCCC3)c3ccccc23)c(F)c1F
BDBM50430320 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)S(C)(=O)=O)c3ccccc23)c(F)c1
BDBM50430321 CC(=O)N1CCC2(C1)C(=O)N(Cc1ccc(cc1F)-c1cnn(C)c1)c1ccccc21
BDBM50430322 CC(C)N1CCC2(C1)C(=O)N(Cc1ccc(cc1F)-c1cnn(C)c1)c1ccccc21
BDBM50430323 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(C3)C3CCC3)c3ccccc23)c(F)c1
BDBM50430324 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCNCC3)c3ccccc23)c(F)c1
BDBM50430325 CN1CCC2(CC1)C(=O)N(Cc1ccc(cc1F)-c1cnn(C)c1)c1ccccc21
BDBM50430326 CN1CCC2(CCN(Cc3ccc(cc3F)-c3cnn(C)c3)C2=O)C1
BDBM50430327 CN1CCCC11C(=O)N(Cc2ccc(cc2)-c2cnn(C)c2)c2ccccc12
BDBM50430304 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCN(CCF)C3)c3ccccc23)c(F)c1
BDBM50430305 CN1CCC2(C1)C(=O)N(Cc1ccc(cc1F)-c1cnn(C)c1)c1ccccc21
BDBM50430328 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(CCCO3)c3ccccc23)cc1
BDBM50430329 Cn1cc(cn1)-c1ccc(CN2CC3(OCCO3)c3ccccc23)c(F)c1
BDBM50430330 Cn1cc(cn1)-c1ccc(CN2C(=O)C3(OCCO3)c3ccccc23)c(F)c1
BDBM50423607 CN1CCC=C(C1)c1nsnc1OCCCCn1cccc1 |c:4|
BDBM50423608 CN1CCC=C(C1)c1nsnc1OCCCCn1ccnc1 |c:4|
BDBM50423615 CCOC(=O)CCCCOc1nsnc1C1=CCCN(C)C1 |t:16|
BDBM50448377 C[N+](C)(C)CC#CCOC1=NOCC1 |t:9|
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,)|
BDBM50019401 OC(=O)c1cn(Cc2ccc(cc2)S(F)(=O)=O)c2ccccc2c1=O
BDBM50019402 OC(=O)c1cn(Cc2ccc(cc2)N2C(=O)C=CC2=O)c2ccccc2c1=O |c:17|
BDBM50019403 OC(=O)c1cn(Cc2ccc(NC(=O)CBr)cc2)c2ccccc2c1=O
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
BDBM50019404 OC(=O)c1cn(Cc2ccc(cc2)N=C=S)c2ccccc2c1=O
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
BDBM50018019 Fc1ccc2c(noc2c1)C1CCN(CCCCNS(=O)(=O)c2cc3ccccc3s2)CC1
BDBM50019335 CCOC(=O)N1CCC(CN2CCC3(CN(c4ncccc34)S(C)(=O)=O)CC2)CC1
BDBM50066077 CN1CCC=C(C1)C1=NOC(O)C1 |c:4,t:8|
BDBM50066858 [Br-].OC(C(=O)N[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:6.4,(12.06,-2.25,;-.84,-3.54,;.32,-3.97,;1.5,-2.98,;2.66,-3.41,;1.24,-1.46,;2.43,-.47,;3.99,-1.04,;5.25,.01,;6.45,-.91,;6.25,-2.44,;7.48,-3.38,;7.28,-4.9,;8.5,-5.84,;8.3,-7.37,;6.88,-7.96,;5.66,-7.02,;5.86,-5.49,;4.96,1.62,;3.4,2.19,;2.17,1.13,;3.39,1.58,;4.58,1.15,;.58,-5.49,;1.95,-6.15,;1.73,-7.67,;.21,-7.93,;-.5,-6.57,;.06,-2.45,;-1.46,-2.3,;-1.78,-.79,;-.44,-.03,;.7,-1.07,)|
BDBM50066866 O[C@@](C1CCCC1)(C(=O)N[C@H]1CN2CCC1CC2)c1cccs1 |r,wD:10.10,1.20,(-1.96,.59,;-.74,.79,;.78,1.05,;1.85,-.04,;3.22,.67,;2.97,2.19,;1.44,2.42,;.24,-.4,;1.25,-.23,;-.3,-1.84,;.68,-3.03,;.11,-4.54,;1.15,-5.77,;2.75,-5.49,;3.3,-3.95,;2.27,-2.71,;1.35,-3.62,;2.14,-4.59,;-.2,2.24,;1.05,3.11,;.59,4.58,;-.95,4.59,;-1.44,3.13,)|
BDBM50048350 [I-].C[C@@]1(C[N+](C)(C)C)COCCO1 |r|
BDBM50048351 [I-].C[C@@H]1OCCO[C@@H]1C[N+](C)(C)C |r|
BDBM50048352 [I-].C[N+](C)(C)C[C@@H]1COCCO1 |r|
BDBM50048353 CC1OC2(CS1)CN1CCC2CC1 |(11.51,-9.9,;10.03,-10.68,;8.8,-9.77,;7.54,-10.66,;8.03,-12.15,;9.52,-12.15,;7.54,-9.08,;6.2,-8.31,;5.66,-9.6,;6.74,-10.26,;6.2,-11.43,;4.88,-10.66,;4.88,-9.13,)|
BDBM50066853 [Br-].CN([C@H]1C[N+]2(CCCn3cccc3)CCC1CC2)C(=O)C1c2ccccc2Oc2ccccc12 |r,wD:3.1,(12.59,3.56,;2.41,3.22,;1.35,3.84,;1.36,5.38,;2.8,6.21,;2.79,7.84,;4.27,8.18,;5.32,7.05,;6.82,7.39,;7.87,6.26,;9.38,6.46,;10.03,5.06,;8.9,4.01,;7.55,4.77,;1.37,8.66,;-.06,7.82,;-.04,6.2,;.4,7.42,;1.49,8.06,;.01,3.08,;-1.05,3.71,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;2.67,1.54,;1.31,.77,)|
BDBM50066854 [Br-].O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc12 |r,wU:4.2,(6.57,3.56,;-1.05,3.71,;.01,3.08,;1.35,3.84,;1.36,5.38,;-.06,6.22,;-.03,7.86,;-1.51,8.21,;-2.57,7.1,;-4.07,7.45,;-5.13,6.34,;-6.63,6.7,;-7.69,5.58,;-9.19,5.94,;-9.62,7.42,;-8.56,8.54,;-7.06,8.17,;1.4,8.66,;2.82,7.8,;2.78,6.18,;2.35,7.41,;1.27,8.06,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;2.67,1.54,;1.31,.77,)|
BDBM50066856 [Br-].O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1 |r,wD:4.2,(14.66,-2.25,;2.83,-2.46,;1.6,-2.46,;.83,-1.12,;1.61,.22,;3.27,.22,;4.09,1.64,;5.54,1.18,;5.88,-.32,;7.35,-.78,;7.69,-2.28,;9.16,-2.74,;9.49,-4.25,;10.97,-4.7,;12.1,-3.66,;11.76,-2.16,;10.29,-1.7,;3.27,3.05,;1.61,3.05,;.82,1.64,;1.81,2.48,;3.07,2.48,;.82,-3.79,;1.58,-5.13,;3.1,-5.27,;3.42,-6.78,;2.08,-7.55,;.94,-6.51,;-.72,-3.78,;-1.61,-5.02,;-3.07,-4.53,;-3.06,-2.99,;-1.6,-2.53,)|
BDBM50066857 [Br-].OC(C(=O)N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:6.4,(14.66,-2.25,;-.84,-3.54,;.32,-3.97,;1.5,-2.98,;2.66,-3.41,;1.24,-1.46,;2.43,-.47,;3.99,-1.04,;5.25,.01,;6.45,-.91,;6.25,-2.44,;7.48,-3.38,;7.28,-4.9,;8.51,-5.84,;8.31,-7.37,;9.54,-8.3,;10.96,-7.7,;11.15,-6.18,;9.93,-5.24,;4.96,1.62,;3.4,2.19,;2.17,1.13,;3.39,1.58,;4.58,1.15,;.58,-5.49,;1.95,-6.15,;1.73,-7.67,;.21,-7.93,;-.5,-6.57,;.06,-2.45,;-1.46,-2.3,;-1.78,-.79,;-.44,-.03,;.7,-1.07,)|
BDBM50045488 Cl.[#6]C1([#8])c2ccccc2-c2ccc(cc12)-[#6](=O)\[#7]=[#6](\[#7])-[#7]
BDBM50044849 COc1ccc(cc1)S(=O)(=O)Nc1c(C)cc(C)cc1C
BDBM50066859 [Br-].OC(C(=O)N[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:6.4,(11.66,-2.25,;-.84,-3.54,;.32,-3.97,;1.5,-2.98,;2.66,-3.41,;1.24,-1.46,;2.43,-.47,;3.99,-1.04,;5.25,.01,;6.45,-.91,;6.25,-2.44,;7.48,-3.38,;7.28,-4.9,;5.93,-5.62,;6.21,-7.13,;7.74,-7.33,;8.4,-5.94,;4.96,1.62,;3.4,2.19,;2.17,1.13,;3.39,1.58,;4.58,1.15,;.58,-5.49,;1.95,-6.15,;1.73,-7.67,;.21,-7.93,;-.5,-6.57,;.06,-2.45,;-1.46,-2.3,;-1.78,-.79,;-.44,-.03,;.7,-1.07,)|
BDBM50066860 [Br-].OC(C(=O)N[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:6.4,(12.05,-2.25,;-.84,-3.54,;.32,-3.97,;1.5,-2.98,;2.66,-3.41,;1.24,-1.46,;2.43,-.47,;3.99,-1.04,;5.25,.01,;6.45,-.91,;6.25,-2.44,;7.48,-3.38,;7.28,-4.9,;8.5,-5.84,;8.3,-7.37,;6.88,-7.96,;5.66,-7.02,;5.86,-5.49,;4.96,1.62,;3.4,2.19,;2.17,1.13,;3.39,1.58,;4.58,1.15,;.58,-5.49,;1.95,-6.15,;1.73,-7.67,;.21,-7.93,;-.5,-6.57,;.06,-2.45,;-1.46,-2.3,;-1.78,-.79,;-.44,-.03,;.7,-1.07,)|
BDBM50066861 O.[Br-].[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(c1cccs1)c1cccs1 |r,TLB:4:3:15:10.12.9,4:5:15:10.12.9,18:10:15:3.5|
BDBM50066863 O=C(N[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc12 |r,wU:3.2,(-1.05,3.7,;.01,3.08,;1.35,3.84,;1.36,5.38,;-.04,6.17,;-.04,7.78,;1.36,8.59,;2.77,7.78,;2.79,6.16,;1.5,6.26,;1.47,7.51,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;2.67,1.54,;1.31,.77,)|
BDBM50066864 OC1(C(=O)N[C@H]2CN3CCC2CC3)c2ccccc2-c2ccccc12 |r,wU:5.4,(1.13,-2.03,;,-1.41,;-1.05,-2.61,;-.61,-3.81,;-2.63,-2.33,;-3.67,-3.56,;-3.06,-5.13,;-4.13,-6.43,;-5.8,-6.14,;-6.4,-4.55,;-5.33,-3.24,;-4.36,-4.18,;-5.17,-5.21,;-1.32,-.65,;-2.67,-1.41,;-3.97,-.65,;-3.97,.88,;-2.67,1.65,;-1.32,.88,;1.32,.88,;2.65,1.65,;4.01,.88,;4.01,-.65,;2.65,-1.41,;1.32,-.65,)|
BDBM50066865 CCC(O)(C(=O)N[C@H]1CN2CCC1CC2)c1cccs1 |r,wD:7.6,(-.7,-3.69,;-1.58,-3.17,;-1.57,-1.6,;-1.56,-.37,;-.25,-2.38,;-.26,-3.41,;1.1,-1.63,;2.43,-2.41,;2.41,-4.02,;3.81,-4.82,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.73,;4.33,-3.38,;-2.91,-2.36,;-3.07,-3.88,;-4.58,-4.18,;-5.33,-2.84,;-4.29,-1.71,)|
BDBM50066867 O=C(N[C@H]1CN2CCC1CC2)C(c1cccs1)c1cccs1 |r,wD:3.2,(-.26,-3.62,;-.25,-2.38,;1.1,-1.63,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,;-1.57,-1.6,;-2.91,-2.36,;-3.07,-3.88,;-4.58,-4.19,;-5.34,-2.85,;-4.3,-1.71,;-1.56,-.06,;-2.79,.84,;-2.3,2.29,;-.76,2.28,;-.3,.81,)|
BDBM50066850 OC(C(=O)N[C@H]1CN2CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-1.32,.06,;-1.75,-1.1,;-.77,-2.29,;-1.2,-3.44,;.75,-2.03,;1.73,-3.23,;1.16,-4.74,;2.21,-5.97,;3.8,-5.68,;4.36,-4.15,;3.32,-2.91,;2.4,-3.81,;3.19,-4.79,;-3.27,-1.35,;-4.35,-.27,;-5.71,-.97,;-5.46,-2.49,;-3.94,-2.72,;-.23,-.84,;1.15,-1.49,;2.19,-.36,;1.43,.98,;-.08,.68,)|
BDBM50066851 OC(C(=O)N[C@H]1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |r,wD:5.4,(-1.32,.06,;-1.75,-1.1,;-.77,-2.29,;-1.2,-3.44,;.75,-2.03,;1.73,-3.23,;1.16,-4.74,;2.21,-5.97,;3.8,-5.68,;4.36,-4.15,;3.32,-2.91,;2.4,-3.81,;3.19,-4.79,;-3.27,-1.35,;-3.81,-2.79,;-5.33,-3.04,;-6.31,-1.85,;-5.77,-.41,;-4.25,-.16,;-.23,-.84,;1.1,-1.63,;2.44,-.87,;2.45,.67,;1.12,1.45,;-.22,.7,)|
BDBM50066852 [Cl-].CN([C@H]1C[N+]2(CCCOc3ccc(cc3)-c3ccccc3)CCC1CC2)C(=O)C1c2ccccc2Oc2ccccc12 |r,wD:3.1,(19.44,3.96,;2.41,3.22,;1.35,3.84,;1.36,5.38,;2.8,6.21,;2.79,7.84,;4.27,8.18,;5.32,7.05,;6.82,7.39,;7.87,6.26,;9.37,6.6,;10.42,5.47,;11.92,5.82,;12.37,7.29,;11.33,8.42,;9.83,8.07,;13.88,7.63,;14.93,6.51,;16.43,6.85,;16.88,8.33,;15.83,9.45,;14.33,9.11,;1.37,8.66,;-.06,7.82,;-.04,6.2,;.4,7.42,;1.49,8.06,;.01,3.08,;-1.05,3.71,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;2.67,1.54,;1.31,.77,)|
BDBM50066862 CN([C@H]1CN2CCC1CC2)C(=O)C1c2ccccc2Oc2ccccc12 |r,wD:2.1,(2.41,3.22,;1.35,3.84,;1.36,5.38,;2.78,6.15,;2.8,7.76,;1.41,8.59,;-.02,7.79,;-.05,6.18,;1.24,6.26,;1.28,7.52,;.01,3.08,;-1.05,3.7,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;2.67,1.54,;1.31,.77,)|
BDBM50075199 [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O)CC#CCOC1=NOCC1 |t:39|
BDBM50075200 [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Br)ccc2c1=O)CC#CCOC1=NOCC1 |t:39|
BDBM50075201 [Br-].C[N+](C)(CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O)CC#CCOC1=NOCC1 |t:40|
BDBM50075202 [Br-].C[N+](C)(CCCCCC