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2491 SMILES Strings for Muscarinic acetylcholine receptor

Compound NameSMILES String
BDBM50230002 O=C1CCC(N1CC#CCN1CCCC1)c1ccccc1
BDBM50230003 O=C1CCCN1CC#CCN1CCC(C1)c1ccccc1
BDBM50230004 O=C1CCCN1C(C#CCN1CCCC1)c1ccccc1
BDBM50230007 O=C1C(CCN1CC#CCN1CCCC1)c1ccccc1
BDBM7460 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
BDBM8961 Nc1c2CCCCc2nc2ccccc12
BDBM10759 CC(=O)OCC[N+](C)(C)C
BDBM21397 Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
BDBM21398 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
BDBM22913 NC(SCCCc1cnc[nH]1)=NCCc1ccc(I)cc1 |w:11.12|
BDBM22914 S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
BDBM22869 CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15|
BDBM22871 CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12 |t:8|
BDBM22416 Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
BDBM26739 NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
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,)|
BDBM50451110 COc1ccc(cc1)[S@@+]([O-])c1ccc(cc1)C(C#N)N1CCN(CC1)C1CCCCC1 |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|
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|
BDBM50229344 CC(=O)NCC#CCn1ccnc1
BDBM50229345 COC(=O)N(C)C(C)C#CCN1CCCC1
BDBM50229347 CCOC(=O)N(C)C(C)C#CCN1CCCC1
BDBM50229348 O=C1OCCN1CC#CCN1CCCC1
BDBM50229350 CN(C)CC#CCN(C)C(=O)N(C)C
BDBM50229371 Cn1ccn(CC#CCN2CCCC2)c1=O
BDBM50229351 CC(C#CCn1cncc1C)N(C)C(C)=O
BDBM50229356 COC(=O)NCC#CCn1cncc1C
BDBM50229364 COC(=O)N(C)CC#CCN(C)C
BDBM50229667 C1CN2CCC1C(C2)n1ncnn1 |(12.18,-16.59,;12.18,-18.13,;13.51,-18.81,;12.88,-17.66,;13.9,-17.31,;13.49,-15.8,;14.85,-16.59,;14.85,-18.13,;16.2,-15.82,;16.37,-14.27,;17.73,-13.71,;18.81,-15.11,;17.61,-16.47,)|
BDBM50229670 [H][C@@]12CC[N@@](C[C@@H]1n1cnc(n1)[N+]([O-])=O)C2
BDBM50229672 Nc1ncn(n1)C12CCN(C1)CCC2
BDBM50229682 Cn1ncc(n1)[C@@]12CC[N@@](CC1)C2 |r|
BDBM50229695 Cn1nnc(n1)C12CCN(C1)CCC2
BDBM50229696 [H][C@@]12CC[N@@](C[C@@H]1n1nnc(Br)n1)C2
BDBM50229061 OC(=O)C(O)=O.COCCc1noc(n1)C1=CCCN(C)C1 |t:15|
BDBM50229062 OC(=O)C(O)=O.COCc1noc(n1)C1=CCCN(C)C1 |t:14|
BDBM50229063 CCCCc1noc(n1)C1=CC(C)CNC1 |t:10|
BDBM50229697 Cn1ncc(n1)C1CN2CCC1CC2 |(18.33,-12.98,;17.57,-14.14,;18.65,-15.55,;17.46,-16.88,;16.04,-16.24,;16.2,-14.7,;14.7,-17.02,;14.7,-18.55,;13.34,-19.21,;12.03,-18.55,;12.03,-17.02,;13.35,-16.24,;13.75,-17.74,;12.73,-18.07,)|
BDBM50229362 Cc1cn(CC#CCN2CCCC2=O)c(C)n1
BDBM39341 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
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
BDBM46858 COC(=O)C1=CCCN(C)C1 |t:4|
BDBM54817 CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
BDBM65913 Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)no1
BDBM73209 C[C@H]1OC[C@@H](C[N+](C)(C)C)O1
BDBM75566 Cc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCCN(Cc1ccccc1)C(C)(C)C
BDBM78433 OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
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
BDBM79181 CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
BDBM83449 C1CCN(CC1)C1(CCCCC1)c1ccccc1
BDBM82217 CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
BDBM82071 COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
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,)|
BDBM82479 CN1CCN(CC1)C1=c2cc(C)sc2=Nc2ccccc2N1 |c:8,15|
BDBM82423 CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM82437 CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1
BDBM82438 CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CC
BDBM82439 CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12 |t:9|
BDBM82548 CN(C)CCC=C1c2ccccc2CSc2ccccc12 |w:5.4|
BDBM82070 CN1CCC[C@H]1c1cccnc1 |r|
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
BDBM81462 OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
BDBM81790 CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC
BDBM81799 O[Si](CCCN1CCCCC1)(C1CCCCC1)c1ccccc1
BDBM81484 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
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|
BDBM81771 CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
BDBM81780 CN(C)CCON=C(C=Cc1ccc(O)cc1)c1ccccc1F |w:6.5,8.7|
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
BDBM86544 CN1CCCC1c1cncc(c1)C#C
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
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|
BDBM86295 Cc1n(CC#CCN2OCCC2=O)cc[n+]1C
BDBM86187 CN(C)S(=O)(=O)c1ccc2Sc3ccccc3C(=CCCN3CCN(C)CC3)c2c1 |w:18.19|
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|
BDBM85473 NC(CS(O)(=O)=O)C(O)=O
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
BDBM85093 Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM86748 CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
BDBM86698 CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1 |THB:9:7:1:3.4|
BDBM100152 COc1ccc2c(c1)[nH]c1c(C)nccc21
BDBM6384 CN(CCCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM6449 C[C@H](Cc1cccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM6354 CN(CCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM6427 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(c1)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r|
BDBM38242 CN(CCCC(=O)Nc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103744 COc1ccc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103754 CC(Cc1cccc(CC(=O)NCCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103755 C[C@H](Cc1cccc(CC(=O)NCCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103745 CC(Cc1cccc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103746 CC(Cc1cccc(CC(=O)NCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103747 C[C@H](Cc1cccc(CC(=O)NCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103738 CN(CCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103748 CN(CCCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103739 COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103740 COc1cc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103749 COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103750 COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103751 COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103741 CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103742 COc1cc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103752 CN(CCCCC(=O)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103753 CN(CCCCC(=O)Nc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103775 CC(Cc1cccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103793 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1 |r|
BDBM103794 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CC(=O)NCc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
BDBM103801 CC(Cc1cccc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103756 C[C@@H](Cc1cccc(CC(=O)NCCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103757 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cc(ccc1C)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r|
BDBM103758 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(c1)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C |r|
BDBM103776 CC(Cc1ccc(CNC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103795 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CC(=O)NCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)cc1 |r|
BDBM103796 CC(Cc1ccc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103766 CC(Cc1cccc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103767 CC(Cc1cccc(NC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103798 C[C@H](Cc1cccc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103799 C[C@@H](Cc1cccc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103759 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cc(ccc1C)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C |r|
BDBM103777 CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103778 C[C@H](Cc1ccc(CNC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103760 COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103768 C[C@H](Cc1cccc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103779 C[C@@H](Cc1ccc(CNC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103780 C[C@H](Cc1cccc(CNC(=O)c2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103781 C[C@@H](Cc1cccc(CNC(=O)c2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103782 CC(Cc1cccc(CC(=O)Nc2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103802 COc1ccc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CC(C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103783 CC(Cc1ccc(CC(=O)Nc2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103784 COc1ccc(CC(=O)Nc2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CC(C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103785 C[C@H](Cc1cccc(CCNC(=O)c2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103803 CC(Cc1cc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1F)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103810 CC(Cc1ccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103811 COc1ccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CC(C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103786 C[C@@H](Cc1cccc(CCNC(=O)c2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103787 C[C@H](Cc1ccc(CCNC(=O)c2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103788 C[C@@H](Cc1ccc(CCNC(=O)c2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103804 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC(=O)Cc2cccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)cc1 |r|
BDBM103805 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC(=O)Cc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
BDBM103806 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC(=O)Cc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)cc1 |r|
BDBM103807 CC(Cc1cccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103812 COc1ccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1C[C@@H](C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103813 COc1ccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1C[C@H](C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103808 C[C@H](Cc1cccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103809 C[C@@H](Cc1cccc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103814 CC(Cc1cc(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1F)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103769 C[C@@H](Cc1cccc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103770 CC(Cc1ccc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103815 CC(Cc1cccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103761 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(c1)C(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C |r|
BDBM103816 C[C@@H](Cc1cccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103817 CC(Cc1ccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103818 C[C@@H](Cc1ccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103819 C[C@H](Cc1ccc(CCNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103820 CC(Cc1cccc(CCC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103821 C[C@H](Cc1cccc(CCC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103823 COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(cc1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103824 CC(Cc1ccc(F)c(CC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103825 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC(=O)CCc2cccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)cc1 |r|
BDBM103762 COc1cc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103763 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(c1)C(=O)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1 |r|
BDBM103771 CC(Cc1ccc(NC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103772 C[C@H](Cc1ccc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103789 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CC(=O)Nc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1 |r|
BDBM103790 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CC(=O)Nc2cc(C)c(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2C)c1 |r|
BDBM103764 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cc(ccc1C)C(=O)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1 |r|
BDBM103773 C[C@@H](Cc1ccc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103774 CC(Cc1cccc(CNC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103791 COc1cc(NC(=O)Cc2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM103792 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CC(=O)Nc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1 |r|
BDBM103800 CC(Cc1cc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM112777 [#6]-[#7]-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
BDBM123054 C[C@@](C1CCCC1)(C(=O)O[C@@H]1CC2CCC1[N+]2(C)C)c1ccccc1 |r|
BDBM123055 C[N+]1(C)C2CCC1[C@@H](C2)OC(=O)[C@](O)(C1CCCC1)c1ccccc1 |r|
BDBM123056 C[N+]1(C)C2CCC1[C@H](C2)OC(=O)[C@](O)(C1CCCC1)c1ccccc1 |r|
BDBM123057 C[N+]1(C)C2CCC1[C@H](C2)OC(=O)[C@@](O)(C1CCCC1)c1ccccc1 |r|
BDBM103765 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(c1)C(=O)Nc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r|
BDBM50000663 C[C@]12NC(Cc3ccccc13)c1ccccc21
BDBM50000771 CN(CCN1CCCC1)CCc1cc(Cl)c(Cl)cc1I
BDBM50000772 FCCCN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
BDBM50000773 FCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
BDBM50004652 CN(C)Cc1ccc(CSCCNc2cc(NN)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004653 CN(C)CCNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM50004654 CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccn3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004656 C[N+](C)(C)CCOC(N)=O
BDBM50004657 CN(C)Cc1ccc(CSCCNc2cc(F)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004658 CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004659 CN(C)Cc1ccc(CSCCNc2nnccc2[N+]([O-])=O)o1
BDBM50004660 CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004661 CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004662 CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004663 CN(C)Cc1ccc(CSCCNc2cc(Nc3ccc(F)cc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004664 CN(C)Cc1ccc(CSCCNc2cc(N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004000 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
BDBM50004665 O=C1CCCN1CC#CCN1CCCC1
BDBM50004666 C[C-](C)\N=[NH+]\c1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM50004667 CNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM50004669 CCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM50004670 CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50004673 CN(C)Cc1ccc(CSCCNc2ccc(F)cc2[N+]([O-])=O)o1
BDBM50004674 CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50003359 CCCCCCOc1nsnc1C1=CCCN(C)C1 |t:13|
BDBM50003361 COc1nsnc1C1=CCCN(C)C1 |t:8|
BDBM50003365 CCOc1nsnc1C1=CCCN(C)C1 |t:9|
BDBM50003366 CCCCCOc1nsnc1C1=CCCN(C)C1 |t:12|
BDBM50003369 CCCOc1nsnc1C1=CCCN(C)C1 |t:10|
BDBM50003371 CCCCCCOc1nonc1C1=CCCN(C)C1 |t:13|
BDBM50229677 [H][C@@]12CC[N@@](C[C@H]1c1nnn(C)n1)C2
BDBM50229678 Nc1nnn(n1)C12CCN(C1)CCC2
BDBM50229619 C1CC2(CN1CCC2)n1ncnn1
BDBM50229621 Cn1ncc(n1)C12CCN(C1)CCC2
BDBM50229689 [H][C@@]12CC[N@@](C[C@@H]1n1cncn1)C2
BDBM50229694 [H][C@@]12CC[N@@](C[C@@H]1n1nnc(Cl)n1)C2
BDBM50229698 [H][C@@]12CC[N@@](C[C@@H]1n1cnc(C)n1)C2
BDBM50003351 CCCCOc1nsnc1C1=CCCN(C)C1 |t:11|
BDBM50003356 CCCCCCCOc1nsnc1C1=CCCN(C)C1 |t:14|
BDBM50001786 Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
BDBM50001884 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
BDBM50001885 Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
BDBM50001888 CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
BDBM50002338 CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
BDBM50005685 CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
BDBM50005686 CCN(CC)CCOC(=O)C(C)(C1CCCCC1)c1ccccc1
BDBM50004736 CNC(=O)N(C)CC#CCN1CCCC1
BDBM50004737 CC1CCN(CC#CCN2CCCC2)C1=O
BDBM50005856 CN(C)CC#CCN1CCCC1=O
BDBM50005492 CN(C)Cc1ccc(CSCCCCCCCCCSCc2ccc(CN(C)C)o2)o1
BDBM50005493 [#6]-[#7](-[#6])-[#6]-c1ccc(-[#6]-[#16]-[#6]-[#6]-[#7]\[#6](-[#7]-[#6]-[#6]-[#16]-[#6]-c2ccc(-[#6]-[#7](-[#6])-[#6])o2)=[#7]/C#N)o1
BDBM50005494 CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1
BDBM50005495 CN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1
BDBM50005496 CN(C)Cc1ccc(CSCCCCCCCSCc2ccc(CN(C)C)o2)o1
BDBM50005497 CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1
BDBM50005498 CN(C)Cc1ccc(CSCc2ccc(cc2)-c2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1
BDBM50005500 CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
BDBM50005501 CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1
BDBM50005502 CN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1
BDBM50005503 CN(C)Cc1ccc(CSCCSCc2ccc(CN(C)C)o2)o1
BDBM50005504 CN(C)Cc1ccc(CSCCNCC(=NCCSCc2ccc(CN(C)C)o2)[N+]([O-])=O)o1 |w:15.15|
BDBM50005509 CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1
BDBM50004725 CNC(=O)N(C)C(C)C#CCN1CCCC1
BDBM50004726 CC(C#CCN1CCCC1)N1CCCC1=O
BDBM50004727 CC(C#CCN1CCCC1)N1CCNC1=O
BDBM50004728 CC(C#CCN1CCCC1)N(C)C(N)=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
BDBM50004729 CC(=O)N1CCN(CC#CCN2CCCC2)C1=O
BDBM50004730 O=CN1CCN(CC#CCN2CCCC2)C1=O
BDBM50004731 Oc1c[nH]c(=O)n1CC#CCN1CCCC1
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
BDBM50004732 CN(CC#CCN1CCCC1)C(N)=O
BDBM50004733 CN1CCN(CC#CCN2CCCC2)C1=O
BDBM50004734 CC(C#CCN1CCCC1)N(C)C(C)=O
BDBM50004735 O=C1NCCN1CC#CCN1CCCC1
BDBM50007692 O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
BDBM50229617 [H][C@@]12CC[N@@](C[C@@H]1n1nnc(C)n1)C2
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
BDBM50229616 [H][C@@]12CC[N@@](C[C@@H]1n1cnc(N=[N+]=[N-])n1)C2
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
BDBM50006588 CCCCCCCCOc1nsnc1C1=CCCN(C)C1 |t:15|
BDBM50006546 CC(=O)OC1CC2CC1CN2Cc1ccccc1 |TLB:3:4:10.9:7,11:10:4.5:7|
BDBM50007550 CN(C)C1CCC2(C=C1)c1ccccc1C=Cc1ccc(Cl)cc21 |c:7,17|
BDBM50007551 CN(C)C1CCC2(C=C1)c1ccccc1CCc1ccc(Cl)cc21 |c:7|
BDBM50006549 CN1CC2CC(OC(C)=O)C1C2 |TLB:0:1:5.4:11,THB:6:5:1.2:11|
BDBM50006579 CCCCOc1nonc1C1=CCCN(C)C1 |t:11|
BDBM50006580 CSc1nsnc1C1=CCCN(C)C1 |t:8|
BDBM50006584 C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
BDBM50229520 [H][C@]12CC[N@@](C1)C[C@@H](C2)c1nc(C)no1
BDBM50229521 [H][C@@]12CCC[N@](C[C@@H](C1)c1nc(C)no1)C2
BDBM50229522 [H][C@@]12CCC[N@](C[C@@H](C1)C(=O)OC)C2
BDBM50229523 [H][C@@]12C[N@@](C[C@H]1C(=O)OC)CCC2
BDBM50229525 Cc1nnc(o1)C12CCN(CC1)C2
BDBM50229346 CC(C#CCn1ccnc1)N1CCN(C)C1=O
BDBM50229349 Cc1cncn1CC#CCN1CCCC1=O
BDBM50229526 Cc1noc(n1)C1CN2CCC1CC2 |(5.41,-5.22,;4.1,-6,;4.34,-7.52,;2.94,-8.22,;1.87,-7.15,;2.56,-5.75,;.54,-7.93,;.54,-9.47,;-.8,-10.25,;-2.11,-9.47,;-2.11,-7.93,;-.8,-7.16,;-1.21,-8.65,;-.19,-8.97,)|
BDBM50229352 CN1CCN(CC#CCn2cncc2C)C1=O
BDBM50229359 CC1CCC(=O)N1CC#CCn1cncc1C
BDBM50229353 CCOC(=O)N(C)CC#CCn1cncc1C
BDBM50229360 CN(C)C(=O)N(C)CC#CCn1cncc1C
BDBM50229361 CN(C)CC#CCN1CCNC1=O
BDBM50229373 CCOC(=O)N(C)CC#CCN1CCCC1
BDBM50229394 CN(C)C(=O)N(C)CC#CCn1ccnc1
BDBM50229398 [I-].Cc1c[n+](C)cn1CC#CCN1CCCC1=O
BDBM50009291 CN(C)CC#CCN(C)C(C)=O
BDBM50009300 CN(CC#CCN1CCCC1)C(C)=O
BDBM50009073 COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
BDBM50229527 Cc1nnc(o1)C12CCN(C1)CCC2
BDBM50229528 [H][C@]12CC[N@](C[C@H]1c1nc(C)no1)C2
BDBM50229529 Cc1nnc(o1)C1CN2CCC1CC2 |(2.84,.55,;1.53,-.23,;1.75,-1.75,;.38,-2.46,;-.71,-1.38,;-.02,,;-2.02,-2.16,;-2.02,-3.71,;-3.36,-4.46,;-4.67,-3.71,;-4.67,-2.16,;-3.36,-1.38,;-3.77,-2.88,;-2.76,-3.21,)|
BDBM50229539 [H][C@]12CC[N@](C[C@H]1c1noc(C)n1)C2
BDBM50229532 [H][C@]12CC[N@](C[C@H]1C(=O)OC)C2
BDBM50229537 Cc1nc(no1)C12CCN(C1)CCC2
BDBM50229538 Cc1noc(n1)C12CCN(CC1)C2
BDBM50228612 CC1CN(CC#CCN2CCCC2)C1=O
BDBM50454299 C(c1ccncc1)n1ccc2ccccc12
BDBM50454300 OC(=O)\C=C\C(O)=O.CCCN(c1ccnc2cc(Cl)ccc12)n1ccc2ccccc12
BDBM50003626 [Br-].Cc1ccc(COCC[N+]23CCC(CC2)(CC3)C(O)(c2ccccc2)c2ccccc2)cc1
BDBM50454301 CCCN(c1[nH]cnc2ncnc12)n1ccc2ccccc12
BDBM50454302 CCCC(c1ccncc1)n1ccc2ccccc12
BDBM50003635 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(F)cc3)(CC1)CC2
BDBM50003633 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)C2
BDBM50003623 [Br-].OC(c1ccc(F)cc1)(c1ccc(F)cc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
BDBM50003625 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3F)(CC1)CC2
BDBM50003628 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOc3ccccc3)(CC1)CC2
BDBM50003630 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(cc3)C#N)(CC1)CC2
BDBM50003631 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2
BDBM50003629 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2
BDBM50003636 [Br-].N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)C2
BDBM50003637 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Cl)cc3)(CC1)CC2
BDBM50003632 [Br-].N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
BDBM50010588 CNC(C)Cc1ccc2OCOc2c1
BDBM50010591 CN1CCN(CC1)C1=Nc2ccccc2Nc2ccccc12 |t:8|
BDBM50010592 CN1CCN(CC1)C1=Cc2ccccc2C(=C)c2ccc(Cl)cc12 |t:8|
BDBM50010593 [#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-c2cc(Cl)ccc2\[#6](=[#6](/[#6])-[#6])-c2ccccc-12 |t:8|
BDBM50010594 CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(Cl)cc12 |t:8|
BDBM50010595 CN1CCN(CC1)C1=Cc2cc(Cl)ccc2C(=C)c2ccccc12 |t:8|
BDBM50010596 [#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-c2ccccc2\[#6](=[#6](\[#6])-[#6])-c2ccc(Cl)cc-12 |t:8|
BDBM50010597 [#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-c2ccccc2\[#6](=[#6](\[#6])-[#6])-c2ccccc-12 |t:8|
BDBM50010598 CN1CCN(CC1)C1=Cc2ccccc2C(=C)c2ccccc12 |t:8|
BDBM50010859 CN(C)CCCN1c2ccccc2CCc2ccccc12
BDBM50011851 CN1CC2CC1CC(C2)OC(=O)C(C)(c1ccccc1)c1ccccc1 |TLB:9:7:1.2:4,THB:0:1:4:6.7.8|
BDBM50011780 C[n+]1ccccc1CN=O
BDBM50014247 COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1
BDBM50017528 CN1CCN(CC1)C1=Nc2cc(ccc2Nc2nn(C)nc12)C(F)(F)F |t:8|
BDBM50017530 CN1CCN(CC1)C1=Nc2cc(Br)ccc2Nc2nn(C)nc12 |t:8|
BDBM50017533 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c1ncn2C1CCCCC1 |t:8|
BDBM50017534 CN1CCN(CC1)C1=Nc2cc(Cl)c(Cl)cc2Nc2nn(C)nc12 |t:8|
BDBM50017535 CCn1cnc2c1Nc1ccc(F)cc1N=C2N1CCN(C)CC1 |c:17|
BDBM50017536 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2sc(C)cc12 |t:8|
BDBM50017537 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c1ncn2C |t:8|
BDBM50017538 CN1CCN(CC1)C1=Nc2ccccc2Nc2ncccc12 |t:8|
BDBM50017721 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
BDBM50017517 C\C=C1\c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:10|
BDBM50017518 CC1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:9|
BDBM50017613 CN1CCN(CC1)C1=Nc2cc(ccc2Nc2nn(C)cc12)C(F)(F)F |t:8|
BDBM50017614 Cn1cc2c(Nc3ccc(Cl)cc3N=C2N)n1 |c:14|
BDBM50017615 CCn1cc2c(Nc3ccc(Cl)cc3N=C2N2CCN(C)CC2)n1 |c:15|
BDBM50017616 Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCOCC2)n1 |c:14|
BDBM50017617 CN1CCN(CC1)C1=Nc2cc(F)c(F)cc2Nc2nn(C)cc12 |t:8|
BDBM50017618 CN1CCN(CC1)C1=Nc2ccccc2Nc2nn(C)cc12 |t:8|
BDBM50018056 CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50017619 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)c(C)c12 |t:8|
BDBM50017620 CN(C)CCNC1=Nc2cc(F)ccc2Nc2nn(C)cc12 |t:6|
BDBM50017621 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c(C)nn(C)c12 |t:8|
BDBM50017622 CCn1cc2c(Nc3cc(Cl)c(Cl)cc3N=C2N2CCN(C)CC2)n1 |c:16|
BDBM50017623 Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(CCO)CC2)n1 |c:14|
BDBM50017624 Cn1cc2c(Nc3ccc(F)cc3N=C2N2CC[N+](C)([O-])CC2)n1 |c:14|
BDBM50017625 CN1CCN(CC1)C1=Nc2cc(ccc2Nc2nn(C)cc12)C(=O)c1ccccc1 |t:8|
BDBM50017626 CCCCCCn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)CC2)n1 |c:19|
BDBM50017627 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)c(c12)-c1ccccc1 |t:8|
BDBM50017628 CN1CCN(CC1)C1=Nc2cc(Br)ccc2Nc2nn(C)cc12 |t:8|
BDBM50017629 CN1CCN(CC1)C1=Nc2ccc(Cl)cc2Nc2nn(C)cc12 |t:8|
BDBM50017630 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2nn(C)cc12 |t:8|
BDBM50017631 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(Cc3ccccc3)cc12 |t:8|
BDBM50017632 CCOC(=O)N1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)cc12 |t:12|
BDBM50017633 Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(CC3CC3)CC2)n1 |c:14|
BDBM50017634 CCCn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)CC2)n1 |c:16|
BDBM50017635 CC(C)n1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)CC2)n1 |c:16|
BDBM50017636 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)cc12 |t:8|
BDBM50017637 CC(C)Cn1cc2c(Nc3ccc(Cl)cc3N=C2N2CCN(C)CC2)n1 |c:17|
BDBM50017638 CCCCCCCCCCn1cc2c(Nc3ccc(Cl)cc3N=C2N2CCN(C)CC2)n1 |c:23|
BDBM50017639 Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCCCC2)n1 |c:14|
BDBM50017640 Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCNCC2)n1 |c:14|
BDBM50017641 CN1CCN(CC1)C1=Nc2ccc(F)cc2Nc2nn(C)cc12 |t:8|
BDBM50017642 CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cnn2C |t:8|
BDBM50017643 CN1CCN(CC1)C1=Nc2ccc(C)cc2Nc2nn(C)cc12 |t:8|
BDBM50017644 CN1CCN(CC1)C1=Nc2c(Cl)cccc2Nc2nn(C)cc12 |t:8|
BDBM50017645 CN1CCN(CC1)C1=Nc2cc(Cl)c(Cl)cc2Nc2nn(C)cc12 |t:8|
BDBM50017646 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2nn(cc12)C1CCCC1 |t:8|
BDBM50017647 CN1CCN(CC1)C1=Nc2cccc(Cl)c2Nc2nn(C)cc12 |t:8|
BDBM50017648 CCn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)CC2)n1 |c:15|
BDBM50017650 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(cc12)-c1ccccc1 |t:8|
BDBM50017651 Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(Cc3ccccc3)CC2)n1 |c:14|
BDBM50017652 CN1CCN(CC1)C1=Nc2cc(ccc2Nc2nn(C)cc12)S(C)(=O)=O |t:8|
BDBM50017521 CCn1nc2Nc3ccc(F)cc3N=C(N3CCN(C)CC3)c2n1 |t:14|
BDBM50017674 CN(C)CCOC(c1ccccc1)c1ccccc1
BDBM50017522 CN1CNC2=Nc3ccc(F)cc3N=C(C12)N1CCN(C)CC1 |c:14,t:4|
BDBM50017523 CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)nc12 |t:8|
BDBM50017524 CCn1nc2Nc3ccc(Cl)cc3N=C(N3CCN(C)CC3)c2n1 |t:14|
BDBM50017525 CC1N=C2Nc3ccc(F)cc3N=C(C2N1C)N1CCN(C)CC1 |c:13,t:2|
BDBM50017526 CN1CCN(CC1)C1=Nc2ccccc2Nc2nn(C)nc12 |t:8|
BDBM50017527 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2nn(C)nc12 |t:8|
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|
BDBM50019457 CCN(CC)CC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C
BDBM50019458 CC1CCCCN1CCCNCC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C
BDBM50019461 Cc1nn(C)c(N)c1C(=O)c1ccccc1F
BDBM50018551 Fc1ccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)cc1
BDBM50018553 Brc1ccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)cc1
BDBM50018556 O=C1CCC(C2CCN(Cc3ccccc3)CC2)(C(=O)N1)c1ccccc1
BDBM50018560 Clc1ccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)cc1
BDBM50453183 CN1CC2CC1C[C@H]2OC(=O)C(C)(c1ccccc1)c1ccccc1 |r,THB:8:7:1.2:4,0:1:7.6:4|
BDBM50228068 [I-].CN1C(CCC1=O)C#CC[N+](C)(C)C
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|
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|
BDBM50228205 Fc1ccccc1CN1CCC(CC1)C1(CCC(=O)NC1=O)c1ccccc1
BDBM50228206 O=C1CC[C@@](C2CCN(Cc3ccccc3)CC2)(C(=O)N1)c1ccccc1
BDBM50453182 CN1CC2C[C@H](OC(=O)C(C)(c3ccccc3)c3ccccc3)C1C2 |r,TLB:6:5:1.2:24,0:1:5.4:24|
BDBM50020514 COC[n+]1ccn(C)c1CN=O
BDBM50020515 Cn1cc[n+](COCc2cccc3ccccc23)c1CN=O
BDBM50020522 NC(=O)c1cc[n+](COC[n+]2ccccc2CN=O)cc1
BDBM50020529 Cn1cc[n+](COCCCc2ccccc2)c1CN=O
BDBM50020712 [#6]-[#7](-[#6])-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
BDBM50019968 CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
BDBM50021847 CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
BDBM50021850 CN(C)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
BDBM50020521 CC(OC[n+]1ccn(C)c1CN=O)C(C)(C)C
BDBM50025124 Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O
BDBM50024979 CCOc1noc2CC[NH+](C)Cc12
BDBM50024980 CC#CCOc1noc2CC[NH2+]Cc12
BDBM50024981 C\C=C\COc1noc2CC[NH2+]Cc12
BDBM50024982 O=c1[nH]oc2CC[NH2+]Cc12
BDBM50024983 C(Oc1noc2CC[NH2+]Cc12)c1ccccc1
BDBM50024984 COC(=O)C1=CCCNC1 |t:4|
BDBM50024985 C=CCOc1noc2CC[NH2+]Cc12
BDBM50024986 COc1noc2CC[NH+](Cc3ccccc3)Cc12
BDBM50024987 CCCCOc1noc2CC[NH2+]Cc12
BDBM50024988 COc1noc2CC[NH2+]Cc12
BDBM50024989 BrC(=C)COc1noc2CC[NH2+]Cc12
BDBM50024990 CCCOc1noc2CC[NH2+]Cc12
BDBM50024991 CC[NH+]1CCc2onc(OC)c2C1
BDBM50024992 CC(C)Oc1noc2CC[NH2+]Cc12
BDBM50024993 CCOc1noc2CC[NH2+]Cc12
BDBM50024994 CC(C)COc1noc2CC[NH2+]Cc12
BDBM50024995 C#CCOc1noc2CC[NH2+]Cc12
BDBM50024996 COc1noc2CC[NH+](C)Cc12
BDBM50028054 C=CCNC1(CCCCC1)c1ccccc1
BDBM50028066 N[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
BDBM50028598 CN1CCN(CC1)C1=Cc2ccccc2Oc2ccccc12 |t:8|
BDBM50028599 CN1CCN(CC1)C1=Cc2cc(Cl)ccc2Cc2ccccc12 |t:8|
BDBM50028600 CN1CCN(CC1)C1=Cc2ccccc2Oc2ccc(Cl)cc12 |t:8|
BDBM50028601 CN1CCN(CC1)C1=Cc2ccccc2Cc2ccc(Cl)cc12 |t:8|
BDBM50028602 CN1CCN(CC1)C1=Cc2cc(Cl)ccc2Oc2ccccc12 |t:8|
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|
BDBM50028976 CN1CCC(CC1)C1=Cc2cc(Cl)ccc2Cc2ccccc12 |t:8|
BDBM50028978 CC1CCN(CC1)C1=Cc2cc(Cl)ccc2Cc2ccccc12 |t:8|
BDBM50028979 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2N(C)c2ccccc12 |t:8|
BDBM50028980 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Oc2ccccc12 |t:8|
BDBM50028051 C=CCN(CC=C)C1(CCCCC1)c1ccccc1
BDBM50028052 CCN(CC=C)C1(CCCCC1)c1ccccc1
BDBM50028053 CN(CC=C)C1(CCCCC1)c1ccccc1
BDBM50026963 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2cccn2-[#6]-[#6]-c2ccc(cc-12)C#N
BDBM50026964 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(Br)cc-12 |c:15|
BDBM50026966 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(cc-12)-[#6](-[#8])=O |c:15|
BDBM50026967 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(-[#16]C(F)(F)F)cc-12 |c:15|
BDBM50026968 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(Cl)cc-12 |c:15|
BDBM50026969 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]-[#6]-c2ccccc-12
BDBM50026970 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]-[#6]-c2ccc(Cl)cc-12
BDBM50026971 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2cccn2-[#6]=[#6]-c2ccc(cc-12)C#N |c:15|
BDBM50026972 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccccc-12 |c:15|
BDBM50026973 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]-[#6]-c2ccc(-[#16]C(F)(F)F)cc-12
BDBM50026974 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]-[#6]-c2ccc(Br)cc-12
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
BDBM50037480 CCCCCN1CC[C@]2(C)[C@H](C)C1Cc1ccc(O)cc21 |TLB:4:5:10:20.14.13,THB:19:20:10:5.7.6|
BDBM50035398 CN1CCC[C@H]1c1cc(C)no1 |r|
BDBM50035277 C#CCOc1noc2CCCNCc12
BDBM50035278 CCOc1noc2CCCNCc12
BDBM50035279 COc1noc2CCCNCc12
BDBM50035280 CC(C)Oc1noc2CCCNCc12
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,)|
BDBM50040236 CN1CCN(CC1)C1=Nc2cccnc2N(C)c2ccccc12 |t:8|
BDBM50040237 CN1CCN(CC1)C1=Nc2ccccc2Sc2ccc(Cl)cc12 |t:8|
BDBM50040238 CN1CCN(CC1)C1=Nc2cccnc2Nc2cc(Cl)ccc12 |t:8|
BDBM50040239 CN1CCN(CC1)C1=Nc2cnccc2Nc2ccccc12 |t:8|
BDBM50040240 CN1CCN(CC1)C1=Nc2ccccc2N(C=O)c2ncccc12 |t:8|
BDBM50040241 CN1CCN(CC1)C1=Nc2cc(F)ccc2Cc2ccccc12 |t:8|
BDBM50040242 CN1CCN(CC1)C1=Nc2ccccc2N(C=O)c2ccncc12 |t:8|
BDBM50040243 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Sc2ccccc12 |t:8|
BDBM50040244 CN1CCN(CC1)C1=Nc2ccccc2Nc2ccncc12 |t:8|
BDBM50040245 CN1CCN(CC1)C1=Nc2cccnc2Nc2ccc(C)cc12 |t:8|
BDBM50040246 CN1CCN(CC1)C1=Nc2cc(C)cnc2Nc2ccccc12 |t:8|
BDBM50040247 CN1CCN(CC1)C1=Nc2cccnc2N(C=O)c2ccccc12 |t:8|
BDBM50040248 CN1CCN(CC1)C1=Nc2cccnc2Nc2ccc(F)cc12 |t:8|
BDBM50003016 [I-].C[C@H]1COC[C@H](C[N+](C)(C)C)O1
BDBM50040249 CN1CCN(CC1)C1=Nc2cccnc2Nc2ccccc12 |t:8|
BDBM50040250 CN1CCN(CC1)C1=Nc2cccnc2Nc2ccc(Cl)cc12 |t:8|
BDBM50039834 NC1=NCC(CC1)C(=O)OCC#C |t:1|
BDBM50039839 COC(=O)C1CNC=NC1 |c:7|
BDBM50039843 O=C(OCC#C)C1CNC=NC1 |c:9|
BDBM50039844 COC(=O)C1CNC(N)=NC1 |c:8|
BDBM50039848 COC(=O)C1CCC(N)=NC1 |c:8|
BDBM50039849 CCOC(=O)C1CNC=NC1 |c:8|
BDBM50039833 NC1=NCC(CN1)C(=O)OCC#C |t:1|
BDBM50003638 [Br-].COc1cccc(COCC[N+]23CCC(CC2)(CC3)C(O)(c2ccccc2)c2ccccc2)c1
BDBM50003639 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCc3ccccc3)(CC1)CC2
BDBM50003622 [Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(Br)c3)(CC1)CC2
BDBM50003641 [Br-].Cc1cccc(COCC[N+]23CCC(CC2)(CC3)C(O)(c2ccccc2)c2ccccc2)c1
BDBM50003640 [Br-].OC(c1cccc(F)c1)(c1cccc(F)c1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
BDBM50046723 Cc1noc(n1)C1CNC=NC1 |c:10|
BDBM50046728 CN1CCC=C(C1)c1nc(C)no1 |c:4|
BDBM50046730 CCc1noc(n1)C1CNC=NC1 |c:11|
BDBM50045219 CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N\C(NC2CCCCC2)=[NH+]\C2CCCCC2)cc1
BDBM50045775 C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
BDBM50044427 C[C@]12N[C@H](Cc3ccc(cc13)N=C=S)c1ccccc21
BDBM50048609 CCCN(c1ccncn1)n1ccc2ccccc12
BDBM50048610 CCCN(c1ccncc1)n1c2ccccc2c2ccccc12
BDBM50048611 CCCN(c1ccncc1)n1cc(CC)c2ccccc12
BDBM50048803 Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
BDBM50048573 CCCN(c1ccncc1)n1c(C)cc2ccccc12
BDBM50048574 C=CCN(c1ccncc1)n1ccc2ccccc12
BDBM50048576 CCCCN(c1ccncc1)n1ccc2ccccc12
BDBM50048577 CCCN(c1ccncc1)n1ccc2cc(Cl)ccc12
BDBM50048578 CN(c1ccncc1)n1ccc2cc(Br)ccc12
BDBM50048579 N(c1ccncc1)n1c2ccccc2c2ccccc12
BDBM50048580 CCCN(c1ccncc1)n1ccc2ccccc12
BDBM50048581 CN(c1ccncc1)n1ccc2cc(ccc12)[N+]([O-])=O
BDBM50048582 CCCN(c1ccncc1)n1ccc2cc(Br)ccc12
BDBM50048585 Brc1ccc2n(Nc3ccncc3)ccc2c1
BDBM50048586 COc1ccc2n(Nc3ccncc3)ccc2c1
BDBM50048587 CCCN(c1ccncc1)n1cc(C)c2ccccc12
BDBM50048588 CCCN(c1ccncc1)n1cc(C(C)=O)c2ccccc12
BDBM50048589 CN(c1ccncc1)n1ccc2ccccc12
BDBM50048590 CC(C)N(c1ccncc1)n1ccc2ccccc12
BDBM50048591 [O-][N+](=O)c1ccc2n(Nc3ccncc3)ccc2c1
BDBM50048592 CCCN(c1ccncc1)n1cccn1
BDBM50048593 Cc1cn(Nc2ccncc2)c2ccccc12
BDBM50048594 N(c1ccncc1)n1ncc2ccccc12
BDBM50048595 Clc1ccc2n(Nc3ccncc3)ccc2c1
BDBM50048597 CCCN(c1ccncc1)n1cc2ccccc2n1
BDBM50048599 CCCN(c1ccncc1)n1ncc2ccccc12
BDBM50048600 CCN(c1ccncc1)n1ccc2ccccc12
BDBM50048601 Cc1cc2ccccc2n1Nc1ccncc1
BDBM50048602 C#CCN(c1ccncc1)n1ccc2ccccc12
BDBM50048604 CCCN(c1cc(Cl)ncn1)n1ccc2ccccc12
BDBM50048605 N(c1ccncc1)n1cc2ccccc2n1
BDBM50048607 N(c1ccncc1)n1cccn1
BDBM50048608 N(c1ccncc1)n1ccc2ccccc12
BDBM50049750 C(Oc1cccnc1)[C@@H]1CCN1 |r|
BDBM50048575 CCCN(c1ccncc1)n1ccc2cc(OC)ccc12
BDBM50048583 CCCN(c1ccncc1)n1cc(C#N)c2ccccc12
BDBM50048584 CCCN(c1ccncc1)n1cc(C=O)c2ccccc12
BDBM50048392 CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
BDBM50052592 CCc1cncc(c1)C1CCCN1C
BDBM50052593 CN1CCC[C@H]1c1cncc(c1)C#C
BDBM50052594 CN1CCCC1c1cncc(Br)c1
BDBM50057395 COCc1noc(n1)C1CNC=NC1 |c:12|
BDBM50057397 O=C(OCCC#C)C1CNC=NC1 |c:10|
BDBM50057399 CSCc1noc(n1)C1CNC=NC1 |c:12|
BDBM50057400 CC#CCOC(=O)C1CNC=NC1 |c:10|
BDBM50057403 CCCC#Cc1noc(n1)C1CNC=NC1 |c:14|
BDBM50057407 C\C(=C/COC(=O)C1CNC=NC1)C#C |c:10|
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
BDBM50062155 CN1CCC2=C(C1)c1nsnc1SC2 |c:4|
BDBM50062157 C1Cc2ccc3nsnc3c2CN1
BDBM50062158 CSc1nsnc1C1=C(C)CCN(C)C1 |c:8|
BDBM50062598 OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1
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
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
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
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|
BDBM50064176 COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
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|
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
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
BDBM50075360 COc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50079527 CN(C)CC\C=C1\c2ccccc2COc2ccccc12
BDBM50079583 CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2 |TLB:13:14:20:18.17|
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
BDBM50081733 Cc1cc(\C=C2/CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(26.44,-10.99,;26.13,-9.47,;24.73,-8.83,;24.91,-7.3,;23.77,-6.26,;22.3,-6.71,;22.6,-8.11,;21.23,-7.48,;19.68,-8.13,;19.47,-6.75,;20.96,-6.11,;21.02,-4.47,;21.48,-5.59,;26.43,-6.99,;27.19,-8.35,)|
BDBM50083057 Cc1cc(\C=C2/CN3CCC2C3)on1 |THB:4:5:11:9.8|
BDBM50083069 Cc1cc(\C=C2/CN3CC2CCC3)on1 |TLB:4:5:8:12.10.11|
BDBM50083075 Cc1cc(\C=C2\CN3CCC2C3)on1 |THB:4:5:11:9.8|
BDBM50083076 Cc1cc(\C=C2\CN3CC2CCC3)on1
BDBM50083079 Cc1cc(\C=C2\CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(13.29,-18.15,;11.87,-18.74,;11.51,-20.23,;9.97,-20.36,;9.64,-21.86,;8.16,-22.32,;8.44,-23.7,;7.07,-23.07,;5.53,-23.73,;5.33,-22.35,;6.81,-21.72,;6.88,-20.07,;7.33,-21.18,;9.38,-18.92,;10.56,-17.93,)|
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|
BDBM50224977 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2cccn2-[#6]-[#6]-c2ccc(cc-12)-[#6](-[#8])=O
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
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
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
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
BDBM50095890 OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
BDBM50099887 Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099888 CCc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099889 C=Cc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099890 COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099891 FC(F)(F)c1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099892 CSc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099893 Fc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099894 CCCc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
BDBM50099895 C(N1CCN(CC1)c1ccc(cc1)-c1ccccc1)c1c[nH]c2ncccc12
BDBM50106485 COc1ccccc1CN1CCC(CC1)C1CCN(CCCCCCCCN2CCC(CC2)C2CCN(Cc3ccccc3OC)CC2)CC1
BDBM50106486 COc1ccccc1CN1CCC(CC1)C1CCN(CC1)C(=O)CCCCCCC(=O)N1CCC(CC1)C1CCN(Cc2ccccc2OC)CC1
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
BDBM50107696 CN1CCC=C(C1)c1nsnc1OCCCCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:31|
BDBM50111346 Cc1cccc(C(=O)N2CCC(CC2)N2CCC(Cc3ccc(cc3)S(=O)(=O)c3cccc(Cl)c3)CC2)c1N
BDBM50122054 Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1 |c:13|
BDBM50123435 C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
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,)|
BDBM50130290 CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12
BDBM50130293 Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
BDBM50130257 CN(C)CC\C=C1/c2ccccc2Sc2ccc(Cl)cc12
BDBM50130273 OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
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|
BDBM50132097 COc1ccc2c3CCNCc3[nH]c2c1
BDBM50132104 COc1ccc2[nH]c3c(CCN=C3C)c2c1 |c:11|
BDBM50131440 CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O
BDBM50136493 CC1=NCCc2c1[nH]c1ccccc21 |t:1|
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
BDBM50145684 CCC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
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
BDBM50176720 CO[C@@]1(CN2CCC1CC2)C#C[C@](O)(c1ccccc1)c1cccnc1 |wU:12.13,2.1,wD:12.14,2.11,THB:1:2:5.6:9.8,(-3.21,-15.79,;-1.68,-15.76,;-.87,-17.08,;-.31,-18.35,;.98,-17.3,;2.47,-17.53,;1.82,-16.27,;.36,-16.06,;-.02,-14.47,;.71,-15.41,;-2.21,-17.87,;-3.53,-18.65,;-4.86,-19.44,;-5.64,-18.12,;-6.18,-20.23,;-7.53,-19.48,;-8.85,-20.26,;-8.83,-21.81,;-7.48,-22.56,;-6.16,-21.77,;-4.07,-20.76,;-2.54,-20.74,;-1.76,-22.07,;-2.51,-23.4,;-4.05,-23.42,;-4.84,-22.11,)|
BDBM50176721 CO[C@]1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1ccccc1 |wU:2.11,wD:2.1,THB:1:2:5.6:9.8,(13.97,6.29,;15.45,5.91,;15.87,4.41,;16.06,3.03,;17.59,3.69,;18.96,3.06,;18.68,4.45,;17.33,5.06,;17.4,6.69,;17.85,5.59,;14.37,4.02,;12.87,3.62,;11.38,3.22,;10.99,4.71,;11.78,1.74,;10.69,.65,;11.08,-.84,;12.57,-1.24,;13.66,-.14,;13.26,1.34,;9.89,2.83,;8.8,3.92,;7.31,3.53,;6.91,2.04,;8,.94,;9.49,1.34,)|
BDBM50176722 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1ccc(F)cc1)c1ccc(F)cc1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(25.27,-13.99,;26.76,-14.38,;27.17,-15.87,;27.37,-17.25,;28.9,-16.59,;30.27,-17.22,;29.99,-15.83,;28.64,-15.23,;28.71,-13.59,;29.15,-14.7,;25.67,-16.27,;24.18,-16.66,;22.69,-17.06,;22.3,-15.57,;21.2,-17.46,;20.11,-16.36,;18.62,-16.76,;18.22,-18.25,;16.73,-18.64,;19.31,-19.34,;20.8,-18.94,;23.09,-18.55,;22,-19.63,;22.39,-21.12,;23.88,-21.52,;24.28,-23.01,;24.97,-20.43,;24.57,-18.95,)|
BDBM50176723 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1cccs1)c1cccs1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(-4.55,6.62,;-3.06,6.24,;-2.65,4.75,;-2.46,3.37,;-.93,4.03,;.43,3.4,;.16,4.79,;-1.19,5.39,;-1.12,7.02,;-.67,5.92,;-4.15,4.35,;-5.64,3.96,;-7.13,3.56,;-7.52,5.04,;-8.62,3.16,;-9.16,1.72,;-10.68,1.79,;-11.09,3.3,;-9.81,4.14,;-6.73,2.08,;-5.29,1.53,;-5.36,.02,;-6.86,-.39,;-7.7,.89,)|
BDBM50176725 COC1(CN2CCC1CC2)C#CC(O)(C1CCCC1)c1ccccn1 |THB:1:2:5.6:9.8,(-4.54,-3.86,;-3.01,-3.86,;-2.24,-5.21,;-1.71,-6.49,;-.39,-5.47,;1.09,-5.74,;.48,-4.47,;-.98,-4.22,;-1.32,-2.62,;-.61,-3.58,;-3.59,-5.96,;-4.94,-6.72,;-6.28,-7.47,;-7.03,-6.13,;-5.53,-8.81,;-6.17,-10.21,;-5.04,-11.26,;-3.7,-10.5,;-4,-9,;-7.63,-8.23,;-7.65,-9.77,;-8.99,-10.53,;-10.32,-9.74,;-10.3,-8.19,;-8.96,-7.44,)|
BDBM50176726 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1cccnc1F |THB:1:2:5.6:9.8,(22.68,-23.08,;24.21,-23.04,;25.02,-24.36,;25.58,-25.63,;26.87,-24.58,;28.36,-24.82,;27.71,-23.56,;26.25,-23.34,;25.87,-21.75,;26.6,-22.69,;23.68,-25.15,;22.36,-25.94,;21.03,-26.73,;20.25,-25.41,;19.71,-27.52,;18.36,-26.76,;17.04,-27.55,;17.06,-29.09,;18.41,-29.85,;19.73,-29.06,;21.82,-28.05,;21.07,-29.39,;21.85,-30.71,;23.39,-30.69,;24.14,-29.35,;23.35,-28.03,;24.1,-26.68,)|
BDBM50176727 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1cccnn1 |THB:1:2:5.6:9.8,(-4.65,-34.66,;-3.11,-34.63,;-2.3,-35.95,;-1.74,-37.23,;-.45,-36.17,;1.04,-36.41,;.39,-35.14,;-1.07,-34.93,;-1.45,-33.34,;-.72,-34.28,;-3.64,-36.74,;-4.97,-37.53,;-6.29,-38.32,;-7.08,-37,;-7.62,-39.11,;-8.97,-38.35,;-10.29,-39.14,;-10.27,-40.69,;-8.92,-41.44,;-7.6,-40.65,;-5.51,-39.64,;-3.98,-39.62,;-3.19,-40.95,;-3.94,-42.28,;-5.48,-42.31,;-6.27,-40.99,)|
BDBM50176728 CO[C@@]1(CN2CCC1CC2)C#CC(O)C1c2ccccc2C=Cc2ccccc12 |wU:2.1,wD:2.11,c:24,THB:1:2:5.6:9.8,(28.24,-38.26,;29.73,-38.65,;30.15,-40.14,;30.34,-41.52,;31.87,-40.86,;33.24,-41.49,;32.97,-40.1,;31.61,-39.5,;31.68,-37.86,;32.13,-38.97,;28.65,-40.54,;27.15,-40.93,;25.66,-41.33,;24.57,-40.24,;25.26,-42.82,;23.74,-43.1,;22.92,-41.8,;21.38,-41.86,;20.67,-43.23,;21.49,-44.52,;23.02,-44.46,;23.64,-45.87,;25.13,-46.28,;26.36,-45.36,;27.67,-46.17,;29.03,-45.44,;29.08,-43.89,;27.76,-43.08,;26.41,-43.81,)|
BDBM50176729 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1cccnc1 |THB:1:2:5.6:9.8,(-5.03,-13.2,;-3.49,-13.16,;-2.69,-14.49,;-2.13,-15.76,;-.83,-14.71,;.65,-14.94,;0,-13.68,;-1.46,-13.46,;-1.84,-11.87,;-1.11,-12.82,;-4.02,-15.27,;-5.35,-16.06,;-6.67,-16.85,;-7.46,-15.53,;-8,-17.64,;-9.35,-16.88,;-10.67,-17.67,;-10.65,-19.21,;-9.3,-19.97,;-7.98,-19.18,;-5.89,-18.17,;-4.36,-18.15,;-3.58,-19.47,;-4.32,-20.81,;-5.86,-20.83,;-6.65,-19.52,)|
BDBM50176730 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1cccnc1)c1cccnc1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(24.67,-12.3,;26.2,-12.27,;27.01,-13.59,;27.57,-14.86,;28.86,-13.81,;30.34,-14.04,;29.7,-12.78,;28.24,-12.57,;27.86,-10.98,;28.59,-11.92,;25.67,-14.37,;24.35,-15.16,;23.03,-15.95,;22.24,-14.63,;21.7,-16.73,;21.72,-18.27,;20.41,-19.06,;19.06,-18.31,;19.04,-16.77,;20.36,-15.98,;23.81,-17.27,;23.07,-18.61,;23.85,-19.94,;25.38,-19.91,;26.13,-18.57,;25.35,-17.26,)|
BDBM50176731 COC1(CN2CCC1CC2)C#CC(O)(Cc1ccccc1)Cc1ccccc1 |THB:1:2:5.6:9.8,(11.2,-14.77,;12.69,-15.16,;13.1,-16.65,;13.3,-18.03,;14.83,-17.37,;16.2,-18,;15.92,-16.61,;14.57,-16,;14.64,-14.37,;15.09,-15.48,;11.6,-17.05,;10.11,-17.44,;8.62,-17.84,;8.22,-16.35,;7.12,-18.24,;6.72,-19.72,;5.23,-20.11,;4.83,-21.6,;5.92,-22.69,;7.41,-22.29,;7.81,-20.8,;9.01,-19.33,;10.5,-19.73,;10.89,-21.22,;12.37,-21.62,;13.47,-20.54,;13.07,-19.04,;11.58,-18.65,)|
BDBM50176732 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1ccccc1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(-2.54,5.9,;-1.05,5.51,;-.64,4.02,;-.44,2.64,;1.09,3.3,;2.46,2.67,;2.18,4.06,;.83,4.66,;.9,6.3,;1.34,5.19,;-2.14,3.62,;-3.63,3.22,;-5.12,2.83,;-5.52,4.31,;-4.73,1.34,;-5.81,.25,;-5.42,-1.23,;-3.93,-1.63,;-2.84,-.54,;-3.24,.94,;-6.61,2.43,;-7.7,3.53,;-9.19,3.13,;-9.59,1.64,;-8.5,.54,;-7.01,.94,)|
BDBM50176733 CCCCCC(O)(C#CC1(CN2CCC1CC2)OC)c1ccccc1 |THB:17:9:12.13:16.15,(11.05,-11.38,;9.96,-12.47,;8.47,-12.07,;8.08,-10.58,;9.17,-9.49,;8.77,-8,;8.38,-6.51,;10.27,-7.61,;11.76,-7.21,;13.26,-6.81,;13.45,-8.19,;14.99,-7.54,;16.36,-8.17,;16.08,-6.77,;14.73,-6.17,;14.8,-4.53,;15.24,-5.64,;12.85,-5.32,;11.36,-4.93,;7.28,-8.4,;6.19,-7.31,;4.7,-7.7,;4.3,-9.19,;5.39,-10.29,;6.88,-9.89,)|
BDBM50176734 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1cccc(c1)C(F)(F)F)c1cccc(c1)C(F)(F)F |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(13.23,-41.34,;14.72,-41.73,;15.13,-43.22,;15.33,-44.6,;16.86,-43.94,;18.23,-44.57,;17.95,-43.18,;16.6,-42.57,;16.67,-40.94,;17.11,-42.04,;13.63,-43.62,;12.14,-44.01,;10.65,-44.41,;10.25,-42.92,;9.15,-44.8,;8.75,-46.29,;7.26,-46.7,;6.17,-45.6,;6.57,-44.11,;8.06,-43.71,;5.49,-43.02,;4.39,-41.91,;6.58,-41.93,;4.41,-44.12,;11.04,-45.9,;9.95,-46.98,;10.35,-48.47,;11.83,-48.87,;12.93,-47.78,;12.53,-46.3,;14.42,-48.18,;15.89,-48.57,;14.02,-49.66,;14.82,-46.69,)|
BDBM50176735 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1ccsc1)c1ccsc1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(9.1,6.91,;10.59,6.52,;11,5.02,;11.19,3.64,;12.73,4.3,;14.09,3.67,;13.82,5.06,;12.47,5.67,;12.54,7.31,;12.98,6.2,;9.5,4.63,;8,4.23,;6.51,3.83,;6.11,5.32,;5.02,3.44,;4.48,2,;2.91,2.09,;2.52,3.58,;3.83,4.41,;6.91,2.35,;8.33,1.8,;8.24,.24,;6.76,-.15,;5.94,1.16,)|
BDBM50176705 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(-1.92,-25.58,;-.43,-25.96,;-.02,-27.46,;.18,-28.83,;1.71,-28.18,;3.08,-28.81,;2.8,-27.42,;1.45,-26.81,;1.52,-25.18,;1.97,-26.28,;-1.51,-27.85,;-3.01,-28.25,;-4.5,-28.64,;-4.89,-27.16,;-5.99,-29.04,;-7.08,-27.95,;-8.57,-28.34,;-8.97,-29.83,;-10.46,-30.23,;-7.88,-30.93,;-6.39,-30.53,;-4.1,-30.13,;-5.19,-31.22,;-4.8,-32.7,;-3.31,-33.11,;-2.91,-34.59,;-2.22,-32.01,;-2.62,-30.53,)|
BDBM50176706 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1ccc(F)nc1 |THB:1:2:5.6:9.8,(7.82,-23.84,;9.35,-23.8,;10.15,-25.13,;10.72,-26.4,;12.01,-25.35,;13.49,-25.58,;12.85,-24.32,;11.39,-24.11,;11.01,-22.52,;11.74,-23.46,;8.82,-25.91,;7.5,-26.7,;6.17,-27.49,;5.39,-26.17,;4.85,-28.28,;3.5,-27.53,;2.18,-28.31,;2.2,-29.85,;3.55,-30.61,;4.87,-29.82,;6.96,-28.81,;8.48,-28.79,;9.27,-30.12,;8.52,-31.45,;9.31,-32.77,;6.98,-31.47,;6.19,-30.16,)|
BDBM50176707 COC1(CN2CCC1CC2)C#CC(O)(C1CCC1)c1ccccn1 |THB:1:2:5.6:9.8,(8.86,-3.54,;10.4,-3.54,;11.18,-4.88,;11.71,-6.17,;13.03,-5.15,;14.51,-5.42,;13.89,-4.14,;12.44,-3.89,;12.1,-2.29,;12.8,-3.25,;9.82,-5.64,;8.47,-6.4,;7.13,-7.15,;6.37,-5.81,;7.88,-8.5,;7.46,-9.97,;8.94,-10.39,;9.36,-8.91,;5.78,-7.91,;5.76,-9.45,;4.42,-10.21,;3.09,-9.42,;3.11,-7.87,;4.45,-7.12,)|
BDBM50176708 CO[C@@]1(CN2CCC1CC2)C#C[C@@](O)(c1ccccc1)c1cccnc1 |wU:12.14,2.1,wD:12.13,2.11,THB:1:2:5.6:9.8,(16.23,-16.03,;17.77,-16,;18.57,-17.32,;19.13,-18.59,;20.42,-17.54,;21.91,-17.77,;21.26,-16.51,;19.8,-16.3,;19.42,-14.71,;20.15,-15.65,;17.23,-18.11,;15.91,-18.89,;14.58,-19.68,;13.8,-18.36,;13.26,-20.47,;11.91,-19.72,;10.59,-20.5,;10.61,-22.05,;11.96,-22.8,;13.28,-22.01,;15.37,-21,;16.9,-20.98,;17.68,-22.31,;16.93,-23.64,;15.4,-23.66,;14.6,-22.35,)|
BDBM50176709 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1cccc(C)c1)c1cccc(C)c1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(-3.03,-42.39,;-1.54,-42.78,;-1.13,-44.27,;-.93,-45.65,;.6,-44.99,;1.97,-45.62,;1.69,-44.23,;.34,-43.62,;.41,-41.99,;.86,-43.09,;-2.63,-44.67,;-4.12,-45.06,;-5.61,-45.46,;-6.01,-43.97,;-7.11,-45.85,;-7.51,-47.34,;-8.99,-47.75,;-10.09,-46.65,;-9.68,-45.16,;-10.77,-44.07,;-8.2,-44.76,;-5.22,-46.95,;-6.31,-48.03,;-5.91,-49.52,;-4.42,-49.92,;-3.33,-48.83,;-1.84,-49.22,;-3.73,-47.35,)|
BDBM50176710 CO[C@@]1(CN2CCC1CC2)C#C[C@](O)(C1CCCCC1)c1ccccc1 |wU:12.14,2.1,wD:12.13,2.11,THB:1:2:5.6:9.8,(13.9,-6.16,;15.38,-6.55,;15.79,-8.04,;15.99,-9.42,;17.52,-8.76,;18.88,-9.39,;18.61,-8,;17.26,-7.4,;17.33,-5.76,;17.77,-6.87,;14.3,-8.44,;12.81,-8.83,;11.32,-9.23,;10.92,-7.74,;11.71,-10.71,;10.61,-11.8,;11,-13.27,;12.48,-13.68,;13.57,-12.6,;13.18,-11.11,;9.83,-9.62,;8.73,-8.53,;7.25,-8.93,;6.85,-10.42,;7.94,-11.51,;9.42,-11.11,)|
BDBM50176711 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1cccc(F)c1)c1cccc(F)c1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(26.22,-26.56,;27.7,-26.94,;28.12,-28.44,;28.31,-29.81,;29.84,-29.16,;31.21,-29.79,;30.93,-28.4,;29.58,-27.79,;29.65,-26.16,;30.1,-27.26,;26.62,-28.83,;25.13,-29.23,;23.63,-29.62,;23.24,-28.14,;22.14,-30.02,;21.74,-31.51,;20.25,-31.91,;19.16,-30.81,;19.57,-29.32,;18.48,-28.23,;21.05,-28.93,;24.03,-31.11,;22.94,-32.2,;23.34,-33.68,;24.82,-34.09,;25.91,-32.99,;27.4,-33.39,;25.51,-31.51,)|
BDBM50176712 COC1(CN2CCC1CC2)C#CC(O)(C1CCCC1)c1ccccc1 |THB:1:2:5.6:9.8,(26.6,5.4,;28.09,5.01,;28.5,3.51,;28.69,2.14,;30.23,2.79,;31.59,2.16,;31.32,3.55,;29.97,4.16,;30.04,5.8,;30.48,4.69,;27,3.12,;25.5,2.72,;24.01,2.33,;23.61,3.81,;24.41,.84,;23.43,-.35,;24.27,-1.64,;25.76,-1.25,;25.84,.29,;22.52,1.93,;21.42,3.02,;19.94,2.63,;19.53,1.13,;20.63,.04,;22.11,.44,)|
BDBM50176713 CO[C@@]1(CN2CCC1CC2)C#CC(O)(c1ccc(C)cc1)c1ccc(C)cc1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(11.48,-25.76,;12.97,-26.15,;13.39,-27.64,;13.58,-29.02,;15.11,-28.37,;16.48,-29,;16.2,-27.6,;14.85,-27,;14.92,-25.36,;15.37,-26.47,;11.89,-28.04,;10.39,-28.44,;8.9,-28.83,;8.51,-27.35,;7.41,-29.23,;6.32,-28.14,;4.83,-28.53,;4.43,-30.02,;2.94,-30.42,;5.52,-31.12,;7.01,-30.72,;9.3,-30.32,;8.21,-31.41,;8.6,-32.89,;10.09,-33.3,;10.49,-34.78,;11.18,-32.2,;10.78,-30.72,)|
BDBM50176714 COC1(CN2CCC1CC2)C#CC(O)(C1CCC1)c1ccccc1 |THB:1:2:5.6:9.8,(-3.4,-5.54,;-1.91,-5.93,;-1.5,-7.42,;-1.31,-8.8,;.23,-8.14,;1.59,-8.77,;1.32,-7.38,;-.03,-6.78,;.04,-5.14,;.48,-6.25,;-3,-7.82,;-4.49,-8.21,;-5.98,-8.61,;-6.38,-7.12,;-5.59,-10.1,;-6.36,-11.43,;-5.03,-12.2,;-4.26,-10.87,;-7.48,-9.01,;-8.57,-7.91,;-10.05,-8.31,;-10.46,-9.8,;-9.36,-10.9,;-7.88,-10.5,)|
BDBM50176715 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1ccccn1 |THB:1:2:5.6:9.8,(24.36,-2.96,;25.9,-2.93,;26.7,-4.25,;27.26,-5.52,;28.56,-4.47,;30.04,-4.7,;29.4,-3.44,;27.93,-3.23,;27.56,-1.64,;28.29,-2.58,;25.37,-5.04,;24.04,-5.83,;22.72,-6.61,;21.93,-5.29,;21.39,-7.4,;20.04,-6.65,;18.73,-7.43,;18.75,-8.98,;20.09,-9.73,;21.41,-8.94,;23.5,-7.93,;22.75,-9.26,;23.53,-10.59,;25.07,-10.57,;25.83,-9.23,;25.04,-7.91,)|
BDBM50176716 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1ccncc1 |THB:1:2:5.6:9.8,(8.98,-12.42,;10.51,-12.38,;11.32,-13.7,;11.88,-14.97,;13.17,-13.92,;14.65,-14.16,;14.01,-12.9,;12.55,-12.68,;12.17,-11.1,;12.9,-12.04,;9.98,-14.49,;8.66,-15.28,;7.34,-16.07,;6.55,-14.75,;6.01,-16.85,;4.66,-16.1,;3.35,-16.88,;3.37,-18.43,;4.71,-19.18,;6.03,-18.39,;8.12,-17.38,;9.66,-17.37,;10.44,-18.69,;9.69,-20.03,;8.16,-20.06,;7.37,-18.73,)|
BDBM50176717 CCCCC(O)(C#CC1(CN2CCC1CC2)OC)c1ccccc1 |THB:16:8:11.12:15.14,(25.15,-12.89,;23.66,-12.49,;23.27,-11,;24.36,-9.92,;23.96,-8.43,;23.57,-6.94,;25.45,-8.03,;26.94,-7.64,;28.44,-7.24,;28.64,-8.62,;30.17,-7.96,;31.54,-8.59,;31.26,-7.2,;29.91,-6.6,;29.98,-4.96,;30.42,-6.07,;28.03,-5.75,;26.54,-5.36,;22.47,-8.83,;21.38,-7.73,;19.89,-8.13,;19.49,-9.62,;20.58,-10.72,;22.07,-10.31,)|
BDBM50176718 CO[C@@]1(CN2CCC1CC2)C#CC(O)(C1CCCCC1)c1ccccc1 |wU:2.1,wD:2.11,THB:1:2:5.6:9.8,(11.35,5.74,;12.84,5.36,;13.25,3.86,;13.44,2.49,;14.97,3.14,;16.34,2.52,;16.06,3.9,;14.71,4.51,;14.78,6.14,;15.23,5.04,;11.75,3.47,;10.26,3.07,;8.77,2.68,;8.38,4.16,;9.16,1.19,;8.06,.11,;8.45,-1.37,;9.93,-1.78,;11.03,-.69,;10.64,.8,;7.28,2.28,;6.19,3.37,;4.71,2.98,;4.3,1.49,;5.39,.39,;6.88,.8,)|
BDBM50176719 COC1(CN2CCC1CC2)C#CC(O)(Cc1ccccc1)c1ccccc1 |THB:1:2:5.6:9.8,(-3.05,-15.66,;-1.56,-16.04,;-1.15,-17.54,;-.96,-18.91,;.58,-18.26,;1.94,-18.89,;1.67,-17.5,;.32,-16.89,;.39,-15.26,;.83,-16.36,;-2.65,-17.93,;-4.14,-18.33,;-5.63,-18.72,;-6.03,-17.24,;-5.24,-20.21,;-3.75,-20.61,;-3.36,-22.1,;-1.88,-22.5,;-.79,-21.42,;-1.19,-19.92,;-2.67,-19.53,;-7.12,-19.12,;-8.22,-18.03,;-9.7,-18.42,;-10.1,-19.91,;-9.01,-21.01,;-7.53,-20.61,)|
BDBM50176704 COC1(CN2CCC1CC2)C#CC(O)(c1ccccc1)c1cncnc1 |THB:1:2:5.6:9.8,(8.21,-34.77,;9.74,-34.74,;10.54,-36.06,;11.11,-37.33,;12.4,-36.28,;13.88,-36.51,;13.24,-35.25,;11.78,-35.04,;11.4,-33.45,;12.13,-34.39,;9.21,-36.85,;7.89,-37.63,;6.56,-38.42,;5.78,-37.1,;5.24,-39.21,;3.89,-38.46,;2.57,-39.24,;2.59,-40.78,;3.94,-41.54,;5.26,-40.75,;7.35,-39.74,;8.88,-39.72,;9.66,-41.04,;8.91,-42.38,;7.37,-42.4,;6.58,-41.09,)|
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
BDBM50181109 CCC1CCN(CC1)c1nc(nc(NC2CC2)c1C)C1CC1
BDBM50181110 Cc1c(NC2CC2)nc(nc1NC1CCCCCC1)C1CC1
BDBM50181112 Cc1c(NCc2cccs2)nc(nc1NC1CC1)C1CC1
BDBM50181114 Cc1c(NC2(C)CC2)nc(nc1N1CCCCCC1)C1CC1
BDBM50181115 Cc1c(NC2CC2)nc(CC2CC2)nc1N1CCCCCC1
BDBM50181116 Cc1c(NCCc2cccs2)nc(nc1NC1CC1)C1CC1
BDBM50181117 Cc1c(NC2CC2)nc(nc1N1CCC(Cc2ccccc2)CC1)C1CC1
BDBM50181118 C[C@H]1C[C@@H]1Nc1nc(nc(N2CCCCCC2)c1C)C1CC1
BDBM50181119 Cc1c(NC2CC2)nc(nc1NC1CCCCC1)C1CC1
BDBM50181111 Cc1c(NC2CC2)nc(nc1N1CCC=CC1)C1CC1 |c:16|
BDBM50181120 Cc1c(NC2CC2)nc(nc1N1CCC(=C)CC1)C1CC1
BDBM50181121 Cc1c(NC2CC2)nc(nc1N1CCC(C)(C)CC1)C1CC1
BDBM50181122 Cc1c(NC2CC2)nc(nc1N1CCC2(CCCC2)CC1)C1CC1
BDBM50181123 C1CC1Nc1cc(nc(n1)C1CC1)N1CCCCCC1
BDBM50181124 [O-][N+](=O)c1c(NC2CC2)nc(nc1N1CCCCCC1)C1CC1
BDBM50181125 Cc1c(NC2CC2)nc(nc1N1CCc2ccccc2C1)C1CC1
BDBM50181126 Cc1c(NC2CC2)nc(nc1N1CCC(=O)CC1)C1CC1
BDBM50181127 Cc1c(NC2CC2)nc(nc1N1CCCCCC1)C1CCCC1
BDBM50181128 CC(C)c1nc(NC2CC2)c(C)c(n1)N1CCCCCC1
BDBM50181129 Fc1c(NC2CC2)nc(nc1N1CCCCCC1)C1CC1
BDBM50181131 Cc1c(NC2CC2)nc(nc1N1CCCC1)C1CC1
BDBM50181132 Cc1c(NC2CC2)nc(nc1N1CCSCC1)C1CC1
BDBM50181133 Cc1c(NC2CC2)nc(nc1N1CCC(CC1)C(F)(F)F)C1CC1
BDBM50181134 Cc1c(NC2CC2)nc(nc1N1CCCCC1)C1CC1
BDBM50180054 COc1ccc2cccc(N3CCN(CCCCn4ncc(=O)n(C)c4=O)CC3)c2c1
BDBM50181106 Cc1c(NC2CC2)nc(nc1N1CCCCCC1)C1CCC1
BDBM50181107 CC1CCN(CC1)c1nc(nc(NC2CC2)c1C)C1CC1
BDBM50181108 C[C@@H]1C[C@H]1c1nc(NC2CC2)c(C)c(n1)N1CCCCCC1
BDBM50181088 Nc1c(NC2CC2)nc(nc1N1CCCCCC1)C1CC1
BDBM50181089 Cc1c(NC2CC2)nc(nc1N1CCCCCC1)C1CC1
BDBM50181090 Cc1c(NC2CC2)nc(nc1N1CCC(CO)CC1)C1CC1
BDBM50181091 Cc1c(NC2CC2)nc(nc1N1CCC(O)CC1)C1CC1
BDBM50181092 Cc1c(NCc2c(F)cccc2F)nc(nc1NC1CC1)C1CC1
BDBM50181093 C[C@@H]1C[C@H]1c1nc(NC2CC2)cc(n1)N1CCCCCC1
BDBM50181094 Cc1c(NC2CCC2)nc(nc1N1CCCCCC1)C1CC1
BDBM50181095 COc1c(NC2CC2)nc(nc1N1CCSCC1)C1CC1
BDBM50181096 Cc1c(NC2CC2)nc(nc1N1CCCCCCC1)C1CC1
BDBM50181097 Brc1c(NC2CC2)nc(nc1N1CCCCCC1)C1CC1
BDBM50181098 Cc1c(NCc2ccccc2)nc(nc1NC1CC1)C1CC1
BDBM50181099 Cc1c(NC2CC2)nc(Cc2ccccc2)nc1N1CCCCCC1
BDBM50181100 Cc1c(NC2CC2)nc(nc1N1CC2CCC(C2)C1)C1CC1
BDBM50181101 Cc1c(NC2CC2)nc(nc1N1CCC(F)(F)CC1)C1CC1
BDBM50181102 CCc1c(NC2CC2)nc(nc1N1CCSCC1)C1CC1
BDBM50181103 C1CC1c1nc2NCCCc2c(n1)N1CCCCCC1
BDBM50181104 CN(Cc1ccccc1)c1nc(nc(NC2CC2)c1C)C1CC1
BDBM50181105 C1CC1c1nc2NCCCCc2c(n1)N1CCCCCC1
BDBM50182020 COc1cccc(c1)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
BDBM50187377 CC(=O)Nc1cccc(c1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1
BDBM50189576 CN[C@@H]1CCN(C1)c1ccc(cn1)-n1ncc2cc(sc2c1=O)-c1ccc(cc1)C(F)(F)F
BDBM50190513 CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc3OCCOc3c2)CC1
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
BDBM50194650 NCC1CCN(CC1)C(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
BDBM50194651 O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCCNC1
BDBM50194652 O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CCCNC1
BDBM50194653 N[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
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
BDBM50194660 O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)NCCC1CCNCC1
BDBM50194661 NC1CCCC(C1)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
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
BDBM50194648 O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
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
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
BDBM50201282 CN(C)C1(CC2CCCCC2)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
BDBM50201288 COc1ccc(CCNCC2(COc3ccccc3OC2)N(C)C)cc1
BDBM50201289 CN(C)C1(CNCCc2ccccc2)COc2ccccc2OC1
BDBM50201290 CN(CCc1ccccc1)CC1(COc2ccccc2OC1)N(C)C
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,)|
BDBM50201297 C(Cc1ccccc1)NCC1(COc2ccccc2OC1)N1CCCCC1
BDBM50201298 C(Cc1ccccc1)NCC1(COc2ccccc2OC1)N1CCCC1
BDBM50201299 CN(C)C1(CNCCC2CCOCC2)COc2ccc(F)cc2OC1 |w:3.3|
BDBM50201300 CN(C)C1(CCCCC2CCCCC2)COc2ccccc2OC1
BDBM50207986 O=C1NC(Cc2ccccc2)(Cc2ccccc2)CN1C1CCN(Cc2ccccc2)CC1
BDBM50207987 Clc1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)c1
BDBM50207988 Nc1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)c1
BDBM50207989 COc1ccccc1CN1CCC(CC1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50207990 Fc1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2cccs2)c2cccs2)c1
BDBM50207991 O=C1NC(CN1C1CCN(Cc2cccnc2)CC1)(c1ccccc1)c1ccccc1
BDBM50207992 COc1ccc(cc1)C1(CN(C2CCN(Cc3ccccc3)CC2)C(=O)N1)c1ccc(OC)cc1
BDBM50207993 O=C1NC(CN1C1CCN(Cc2cnc[nH]2)CC1)(c1ccccc1)c1ccccc1
BDBM50207994 Clc1ccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)cc1
BDBM50207995 FC(F)(F)c1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)c1
BDBM50207996 O=C1NC(CN1C1CCCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
BDBM50207997 COc1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)c1
BDBM50207998 Cc1cccc(CN2CCC(CC2)N2CC(NC2=O)(C2CCCCC2)c2ccccc2)c1
BDBM50207999 Clc1cccc(CN2CCC(CC2)N2CC(NC2=O)(C2CCCCC2)c2ccccc2)c1
BDBM50208000 O=C1NC(CN1C1CCN(CCOc2ccccc2)CC1)(c1ccccc1)c1ccccc1
BDBM50208001 Fc1ccc(cc1)C1(CN(C2CCN(Cc3ccccc3)CC2)C(=O)N1)c1ccc(F)cc1
BDBM50208002 O=C1NC(CN1C1CCN(Cc2ccccc2)CC1)(C1CCCCC1)c1ccccc1
BDBM50208003 Cc1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)c1
BDBM50208004 Fc1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)c1
BDBM50208005 Clc1ccccc1CN1CCC(CC1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208006 Fc1ccc(cc1)C1(CN(C2CCN(Cc3cccc(F)c3)CC2)C(=O)N1)c1ccc(F)cc1
BDBM50208007 Fc1ccc(cc1)C1(CN(C2CCN(Cc3cccc(Cl)c3)CC2)C(=O)N1)c1ccc(F)cc1
BDBM50208008 Oc1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)c1
BDBM50208009 O=C1NC(CN1C1CCN(CC2CCCCC2)CC1)(c1ccccc1)c1ccccc1
BDBM50208010 O=C1NC(CN1C1CCN(CCc2ccccc2)CC1)(c1ccccc1)c1ccccc1
BDBM50208011 O=C1OC(CN1C1CCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
BDBM50208012 O=C1NC(C(=O)N1C1CCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
BDBM50208013 O=C1NC(CN1C1CCCN(Cc2ccccc2)C1)(c1ccccc1)c1ccccc1
BDBM50208014 O=C1NC(CN1C1CC2CCC(C1)N2Cc1ccccc1)(c1ccccc1)c1ccccc1 |TLB:5:6:13:9.10|
BDBM50208015 O=C1NC(CN1C1CCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
BDBM50208016 O=C1NC(CN1C1CCN(CCCc2ccccc2)CC1)(c1ccccc1)c1ccccc1
BDBM50208017 CN1CCC(CC1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208018 Cc1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2cccs2)c2cccs2)c1
BDBM50208019 O=C1NC(CN1C1CCN(Cc2cccs2)CC1)(c1ccccc1)c1ccccc1
BDBM50208020 O=C1NC(CN1[C@@H]1CCN(Cc2ccccc2)C1)(c1ccccc1)c1ccccc1
BDBM50208021 O=C1NC(CN1C1CCN(CC1)c1ccccc1)(c1ccccc1)c1ccccc1
BDBM50208022 FC(F)(F)Oc1cccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)c1
BDBM50208023 O=C1NC(CN1[C@H]1CCN(Cc2ccccc2)C1)(c1ccccc1)c1ccccc1
BDBM50208024 O=C1NC(CN1C1CCN(Cc2ccccc2)CC1)(c1cccs1)c1cccs1
BDBM50208025 COc1ccc(CN2CCC(CC2)N2CC(NC2=O)(c2ccccc2)c2ccccc2)cc1
BDBM50208026 O=C1N(Cc2ccccc2)C(CN1C1CCN(Cc2ccccc2)CC1)c1ccccc1
BDBM50208027 CN1C(=O)N(CC1(c1ccccc1)c1ccccc1)C1CCN(Cc2ccccc2)CC1
BDBM50208028 O=C1NC(CN1C1CCN(Cc2cccc(c2)C#N)CC1)(c1ccccc1)c1ccccc1
BDBM50208029 C[N+]1(CC(=O)c2cccc(F)c2)CC[C@H](C1)N1CC(NC1=O)(c1ccc(F)cc1)c1ccc(F)cc1
BDBM50208030 C[N+]1(C)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208031 COCC[N+]1(CCOc2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208032 C[N+](C)(C)CCN1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208033 O=C1NC(CN1C1CC[N+](CCOc2ccccc2)(CC#N)C1)(c1ccccc1)c1ccccc1
BDBM50208034 C[N+]1(CC(=O)Nc2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208035 C[N+]1(CC(=O)c2ccsc2)CC[C@H](C1)N1CC(NC1=O)(c1ccc(F)cc1)c1ccc(F)cc1
BDBM50208036 C[N+]1(C[C@H]2O[C@@H]2c2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208037 C[N+]1(Cc2ccccc2)CC[C@H](C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208038 C[N+]1(CCOc2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208039 C[N+]1(CCOCc2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208040 C[N+](C)(C)CCCN1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208041 C[N+]1(CC(=O)c2ccccn2)CC[C@H](C1)N1CC(NC1=O)(c1ccc(F)cc1)c1ccc(F)cc1
BDBM50208042 C[N+](C)(CCCN1CC(NC1=O)(c1ccccc1)c1ccccc1)Cc1ccccc1
BDBM50208043 C[N+]1(CCc2ccccc2)CC[C@H](C1)N1CC(NC1=O)(c1ccc(F)cc1)c1ccc(F)cc1
BDBM50208044 C[N+]1(CCOc2ccccc2)CC[C@H](C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208045 C[N+]1(C)CCC(CC1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208046 C[N+]1(CC(=O)c2cccnc2)CC[C@H](C1)N1CC(NC1=O)(c1ccc(F)cc1)c1ccc(F)cc1
BDBM50208047 C[N+]1(CCc2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208048 C[N+]1(Cc2ccccc2)CC[C@@H](C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208049 C[N+]1(Cc2ccccc2)C2CCC1CC(C2)N1CC(NC1=O)(c1ccccc1)c1ccccc1 |TLB:2:1:14.15.13:10.11,THB:0:1:14.15.13:10.11,(3.03,-8.76,;2.59,-7.29,;3.91,-6.51,;5.25,-7.26,;5.26,-8.8,;6.6,-9.56,;7.93,-8.78,;7.91,-7.23,;6.56,-6.48,;1.8,-5.94,;2.24,-4.34,;1.4,-5.42,;1.3,-6.89,;-.33,-7.54,;-1.12,-6.18,;.07,-6.59,;-2.58,-6.65,;-3.06,-8.12,;-4.6,-8.12,;-5.07,-6.65,;-3.83,-5.75,;-3.84,-4.21,;-3.89,-9.48,;-4.73,-10.78,;-4.02,-12.14,;-2.48,-12.21,;-1.66,-10.91,;-2.37,-9.54,;-6.15,-8.12,;-6.92,-6.77,;-8.47,-6.77,;-9.24,-8.11,;-8.46,-9.46,;-6.92,-9.45,)|
BDBM50208050 C[N+]1(C)C2CCC1CC(C2)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208051 C[N+]1(CC(=O)c2ccccc2)CC[C@H](C1)N1CC(NC1=O)(c1ccc(F)cc1)c1ccc(F)cc1
BDBM50208052 C[N+]1(Cc2ccccc2)CCC(CC1)N1CC(NC1=O)(c1ccccc1)c1ccccc1 |(1.29,2.89,;.49,4.2,;1.57,5.3,;3.07,4.97,;3.54,3.51,;5.04,3.17,;6.08,4.31,;5.6,5.78,;4.1,6.11,;.16,2.7,;-1.3,2.23,;-2.45,3.26,;-2.12,4.77,;-.65,5.24,;-3.91,2.78,;-4.39,1.32,;-5.93,1.32,;-6.4,2.78,;-5.16,3.69,;-5.16,5.23,;-5.22,-.04,;-6.06,-1.34,;-5.35,-2.7,;-3.81,-2.77,;-2.98,-1.46,;-3.7,-.1,;-7.48,1.32,;-8.25,2.67,;-9.79,2.67,;-10.57,1.33,;-9.79,-.02,;-8.24,-.01,)|
BDBM50208053 C[N+]1(Cc2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208054 C[N+]1(CCOc2ccccc2)CC[C@@H](C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208055 C[N+](C)(CCN1CC(NC1=O)(c1ccccc1)c1ccccc1)Cc1ccccc1
BDBM50208056 C[N+]1(CCCOc2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208057 C[N+]1(CCCc2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50208058 C[N+]1(CC(=O)c2ccccc2)CCC(C1)N1CC(NC1=O)(c1ccccc1)c1ccccc1
BDBM50209319 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CC(=O)C1
BDBM50209320 COC1CN(C1)c1nc(nc(N2CCCCCC2)c1C)C1CC1
BDBM50209321 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CC(F)C1
BDBM50209322 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CC(Br)C1
BDBM50209323 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CC(C)(C)C1
BDBM50209324 CC1CN(C1)c1cc(nc(n1)C1CC1)N1CCCCCC1
BDBM50209325 CC1CN(C1)c1nc(nc(N2CCCCCC2)c1C)C1CC1
BDBM50209326 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CCC1
BDBM50209327 C1CC1c1nc(cc(n1)N1CCCCCC1)N1CCC1
BDBM50209328 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CCCC1
BDBM50209329 FC1CN(C1)c1cc(nc(n1)C1CC1)N1CCCCCC1
BDBM50209330 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CC(O)C1
BDBM50209331 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CC(C1)C#N
BDBM50209332 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CCCCC1
BDBM50209318 Cc1c(nc(nc1N1CCCCCC1)C1CC1)N1CCCCCC1
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
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|
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|
BDBM50240701 Cc1cc2c(Nc3ccccc3N=C2N2CCNCC2)s1 |c:13|
BDBM50232153 COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
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
BDBM50258656 COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc23)cc1
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|
BDBM50241912 CCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(n1)-c1ccccc1O)C(C)C(=O)NC1CCCCN(O)C1=O
BDBM50241913 CCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(n1)-c1ccccc1O)C(C)C(=O)NC1CCCCN(O)C1=O
BDBM50241914 CCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(n1)-c1ccccc1O)C(C)C(=O)NC1CCCCNC1=O
BDBM50241915 CCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(n1)-c1ccccc1O)C(C)C(=O)NC1CCCCN(O)C1=O
BDBM50241916 CCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(n1)-c1ccccc1O)C(C)C(=O)NC1CCCCNC1=O
BDBM50241917 CCCCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(n1)-c1ccccc1O)C(C)C(=O)NC1CCCCN(O)C1=O
BDBM50244809 C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
BDBM50258439 Brc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
BDBM50259847 CC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1CCN2CCC[C@@H]12 |r|
BDBM50262678 CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1 |r|
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,)|
BDBM50267470 OC(C1C[N+]2(CCc3ccccc3)CCC1CC2)(c1ccccc1)c1ccccc1 |(10.91,-21.64,;10.13,-22.98,;8.8,-22.2,;8.8,-20.65,;7.46,-19.87,;7.44,-18.33,;8.77,-17.55,;8.75,-16.01,;10.08,-15.23,;10.07,-13.69,;8.72,-12.93,;7.39,-13.72,;7.41,-15.26,;6.12,-20.65,;6.12,-22.2,;7.46,-22.97,;8.11,-21.68,;6.82,-21.05,;9.37,-24.32,;7.83,-24.32,;7.07,-25.65,;7.85,-26.99,;9.4,-26.97,;10.15,-25.63,;11.46,-23.75,;11.45,-25.28,;12.77,-26.05,;14.1,-25.28,;14.1,-23.75,;12.78,-22.99,)|
BDBM50267471 OC(CC1C[N+]2(CCc3ccccc3)CCC1CC2)(c1ccccc1)c1ccccc1 |(27.38,-21.98,;28.16,-23.31,;26.82,-24.08,;25.49,-23.31,;25.49,-21.76,;24.14,-20.98,;24.12,-19.44,;25.45,-18.65,;25.44,-17.11,;26.77,-16.33,;26.75,-14.79,;25.41,-14.03,;24.07,-14.82,;24.1,-16.36,;22.8,-21.76,;22.8,-23.31,;24.14,-24.08,;24.79,-22.79,;23.51,-22.15,;29.48,-22.53,;30.82,-23.29,;32.14,-22.51,;32.13,-20.97,;30.78,-20.21,;29.46,-21,;28.92,-24.64,;28.14,-25.96,;28.9,-27.28,;30.43,-27.29,;31.19,-25.96,;30.43,-24.64,)|
BDBM50267472 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCc3ccccc3)(CC1)CC2
BDBM50267473 C[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
BDBM50267727 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3C#N)(CC1)CC2
BDBM50267765 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3Br)(CC1)CC2
BDBM50267809 COc1cccc(c1)C(O)(c1cccc(OC)c1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
BDBM50267811 COc1ccc(cc1)C(O)(c1ccc(OC)cc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
BDBM50267812 Cc1ccc(cc1)C(O)(c1ccc(C)cc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
BDBM50267529 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CC3CC3)(CC1)CC2
BDBM50267530 CC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
BDBM50267531 CCC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
BDBM50267532 CCCC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
BDBM50267533 COCC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
BDBM50267571 NCC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
BDBM50267572 OCC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
BDBM50267573 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2
BDBM50267389 OC(C1CC2CC[NH+]1CC2)(c1ccccc1)c1ccccc1 |(-4.05,-3.64,;-4.83,-2.31,;-6.17,-3.08,;-6.17,-4.63,;-7.51,-5.4,;-8.84,-4.63,;-8.84,-3.08,;-7.51,-2.3,;-8.14,-3.48,;-6.86,-4.11,;-3.51,-1.53,;-2.18,-2.29,;-.85,-1.51,;-.87,.02,;-2.22,.78,;-3.53,-.01,;-5.6,-.98,;-4.83,.35,;-5.6,1.69,;-7.14,1.69,;-7.91,.35,;-7.14,-.98,)|
BDBM50267390 OC(C1C[NH+]2CCC1CC2)(c1ccccc1)c1ccccc1 |(9.93,.18,;9.15,-1.16,;7.82,-.39,;7.82,1.17,;6.47,1.95,;5.14,1.17,;5.14,-.39,;6.47,-1.16,;7.13,.14,;5.84,.77,;8.39,-2.5,;6.85,-2.5,;6.08,-3.84,;6.86,-5.17,;8.41,-5.16,;9.17,-3.82,;10.48,-1.93,;10.47,-3.46,;11.79,-4.23,;13.12,-3.47,;13.12,-1.93,;11.8,-1.17,)|
BDBM50267391 OC(c1ccccc1)(c1ccccc1)C12CC[NH+](CC1)CC2
BDBM50267392 OC(CC1C[NH+]2CCC1CC2)(c1ccccc1)c1ccccc1 |(-5.84,-18.12,;-5.06,-19.46,;-6.4,-20.23,;-7.74,-19.46,;-7.74,-17.9,;-9.09,-17.12,;-10.42,-17.9,;-10.42,-19.46,;-9.09,-20.23,;-8.43,-18.93,;-9.72,-18.3,;-3.74,-18.68,;-2.39,-19.44,;-1.07,-18.65,;-1.08,-17.11,;-2.44,-16.36,;-3.76,-17.14,;-4.3,-20.79,;-5.08,-22.11,;-4.32,-23.44,;-2.79,-23.44,;-2.02,-22.11,;-2.78,-20.79,)|
BDBM50267611 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCOc3ccccc3)(CC1)CC2
BDBM50267612 OCCC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
BDBM50267613 COCCC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
BDBM50267614 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
BDBM50267647 OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCCOc3ccccc3)(CC1)CC2
BDBM50267649 CC(C)(C)c1ccc(COCC[N+]23CCC(CC2)(CC3)C(O)(c2ccccc2)c2ccccc2)cc1
BDBM50267684 Cc1ccccc1COCC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1
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|
BDBM50212715 [I-].CNC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
BDBM50280559 CCO\N=C1/CN2CCC1C2 |THB:3:4:10:8.7|
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|
BDBM50280815 Fc1ccc2[nH]cc(CC3CCN(CCNS(=O)(=O)c4ccccc4)CC3)c2c1
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|
BDBM50280816 CN(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)S(=O)(=O)c1ccccc1
BDBM50280817 Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)Nc5ccccc5S4(=O)=O)CC3)c2c1
BDBM50280818 Fc1ccc2[nH]cc(CC3CCN(CCN4c5cccc6cccc(NS4(=O)=O)c56)CC3)c2c1
BDBM50280819 Fc1ccc2[nH]cc(CC3CCN(CCn4c5cccc6cccc([nH]c4=O)c56)CC3)c2c1
BDBM50280820 COc1nc2cccc3cccc(n1CCN1CCC(Cc4c[nH]c5ccc(F)cc45)CC1)c23
BDBM50280821 C[Si]1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S(=O)(=O)c2ccccc12
BDBM50280822 Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)CSc5ccccc45)CC3)c2c1
BDBM50280823 CN1c2cccc3cccc(N(CCN4CCC(Cc5c[nH]c6ccc(F)cc56)CC4)S1(=O)=O)c23
BDBM50280824 Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)Cc5ccccc45)CC3)c2c1
BDBM50280825 Cn1c(=O)n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2ccccc2c1=O
BDBM50280826 Fc1ccc2[nH]cc(CC3CCN(CCN4Cc5ccccc5S4(=O)=O)CC3)c2c1
BDBM50280827 Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)C5(CC5)c5ccccc45)CC3)c2c1
BDBM50280828 C[Si]1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)C(=O)c2ccccc12
BDBM50280829 OC1=CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S(=O)(=O)c2ccccc12 |t:1|
BDBM50280830 Fc1ccc2[nH]cc(CC3CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC3)c2c1
BDBM50280831 Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)c5cccc6cccc(C4=O)c56)CC3)c2c1
BDBM50280832 CC1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)C(=O)c2ccccc12
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|
BDBM50284689 Cc1nc2cnccc2n1-c1ccc(OCc2cccc(\C=C\c3ccc4ccc(Cl)cc4n3)c2)cc1
BDBM50284690 Cc1nc2cnccc2n1-c1ccc(OCc2cccc(\C=C\c3nc4cc(F)ccc4s3)c2)cc1
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
BDBM50271019 Fc1ccc(cc1)C(=O)Nc1ccc2[nH]cc(C3CCN(CCCCCCCN4CCC(CC4)c4c[nH]c5ccc(NC(=O)c6ccc(F)cc6)cc45)CC3)c2c1
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
BDBM50292665 CC(=O)N1CCCC(C1)(C1CCN(Cc2ccc(Br)cc2)CC1)c1ccccc1
BDBM50292671 NC(=O)CN1CCCC(C1)(C1CCN(Cc2ccc(Br)cc2)CC1)c1ccccc1
BDBM50070647 [H][C@]12C[N@](C[C@@H]1c1nsnc1SCCCc1ccccc1)CCC2
BDBM50070684 [H][C@@]12CC[N@@](C[C@@H]1c1nsnc1SCCCc1ccccc1)C2
BDBM50070685 [H][C@@]12CC[N@@](C[C@H]1c1nsnc1OCCCCCC)C2
BDBM50070690 CN1CCC=C(C1)c1nsnc1OCc1ccccc1 |c:4|
BDBM50070691 CN1CCC=C(C1)c1nsnc1OCCCc1ccccc1 |c:4|
BDBM50070725 CN1CCC=C(C1)c1nsnc1SCCCc1ccccc1 |c:4|
BDBM50070735 [H][C@]12C[N@](C[C@@H]1c1nsnc1OCCCCCC)CCC2
BDBM50213836 [H][C@]12C[N@](C[C@H]1c1nsnc1OCCCCCC)CCC2
BDBM50213837 C(CSc1nsnc1C1CN2CCC1CC2)Cc1ccccc1 |(1.52,2.86,;.85,4.27,;-.68,4.4,;-1.57,3.12,;-1.05,1.66,;-2.27,.73,;-3.54,1.61,;-3.11,3.08,;-4.04,4.31,;-5.55,4.12,;-6.49,5.36,;-5.36,5.1,;-4.53,5.88,;-3.43,5.75,;-4.36,6.97,;-5.89,6.78,;3.06,2.73,;3.71,1.34,;5.25,1.21,;5.92,-.17,;5.03,-1.45,;3.49,-1.32,;2.84,.09,)|
BDBM50213838 [H][C@@]12CC[N@@](C[C@H]1c1nsnc1SCCCc1ccccc1)C2
BDBM50213839 CCCCCCOc1nsnc1C1CN2CCC1CC2 |(14.95,-12.38,;14.22,-11.01,;12.68,-10.94,;11.97,-9.56,;10.43,-9.5,;9.72,-8.13,;8.18,-8.07,;7.36,-9.37,;7.92,-10.78,;6.73,-11.78,;5.43,-10.94,;5.8,-9.46,;4.83,-8.26,;3.54,-9.08,;2.17,-8.39,;3.19,-7.15,;3.83,-7.92,;4.77,-6.73,;3.41,-6.02,;2.13,-7.08,)|
BDBM50291550 C(OC1=NOCC1)C#CCN1CCCC1 |t:2|
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
BDBM50289291 CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(CO)cc12 |t:8|
BDBM50289292 Cc1cc2c(Nc3ccccc3N=C2N2CC[N+](C)([O-])CC2)s1 |c:13|
BDBM50288954 OC12C3C4C5C3C(C3C5CC4C13)N2Cc1ccccc1 |TLB:3:2:12:11.7,4:5:12:11.7,10:11:12:2.5,8:7:12:2.5,THB:13:12:11.7:2.5|
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
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
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,)|
BDBM50286369 [#6]-[#6]-[#6]-[#6][P+]([#6]-[#6]-[#6]-[#6])([#6]-[#6]-[#6]-[#6])[#6]-c1ccc(-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](\[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1 |r|
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
BDBM50297310 C[C@H](c1c(CCN(C)C)oc2ccccc12)c1ccccn1 |r|
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,)|
BDBM50301291 Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
BDBM50314590 CCN1CCN(CC1)c1ccc(NC(=O)c2ccccc2Cl)cc1Cl
BDBM50314591 CCN1CCN(CC1)c1ccc(NC(=O)c2ccccc2OC)cc1Cl
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|
BDBM50318159 CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50323040 CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1cccs1 |w:2.2|
BDBM50326218 O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc23)CC1
BDBM50326219 CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
BDBM50313639 Cn1cc(cn1)-c1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
BDBM50312766 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1C |r|
BDBM50312767 COc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
BDBM50312768 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccc(OC(F)(F)F)cc1 |r|
BDBM50312769 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccc(F)cc1 |r|
BDBM50312770 O=C(N1CCN(CC1)C(=O)c1ccc2cc[nH]c2c1)c1ccc(cc1)-c1ccccc1
BDBM50312771 COc1cccc(c1)-c1ccc(cc1)C(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
BDBM50312772 COc1cccc(c1)-c1ccc(cc1)C(=O)N1CCN([C@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
BDBM50312773 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1cccc(OC(F)(F)F)c1 |r|
BDBM50312774 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1cccc(c1)C(F)(F)F |r|
BDBM50312775 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1cccc(F)c1 |r|
BDBM50312776 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1 |r|
BDBM50312777 COc1ccccc1-c1ccc(cc1)C(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
BDBM50312778 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1F |r|
BDBM50312779 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1Cl |r|
BDBM50312780 C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1C(F)(F)F |r|
BDBM50330441 Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
BDBM50337854 CN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337855 CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337856 CCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337857 CCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337858 CCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337859 CCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337860 CCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337861 CCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337862 CCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337863 CCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337864 CCCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337865 NCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337866 NCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337867 NCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337868 NCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337869 NCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337870 NCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337871 NCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337872 NCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337873 NCCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337874 NCCCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337875 NCCCCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
BDBM50337876 O[C@@H](CNCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50337877 O[C@@H](CNCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50337878 O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50337879 O=C(Nc1ccccc1-c1ccccc1)OC1CCNCC1
BDBM50337880 O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c(NC=O)c1 |r|
BDBM50337881 OCc1cc(ccc1O)[C@@H](O)CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM50336843 Fc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
BDBM50337882 NC(=O)C([C@@H]1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)C1)(c1ccccc1)c1ccccc1 |r|
BDBM50337883 OC(CNCCCCCCCCCN1CCC(CC1)NC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
BDBM50337885 C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |r,TLB:33:32:1:28.29.30,0:1:34.32:28.29.30,THB:35:29:1:34.32,2:1:34.32:28.29.30|
BDBM50337886 O[C@@H](CNCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50336544 C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O |r|
BDBM50342538 C(c1ccccc1)c1ncc2CCNCCc2n1
BDBM50334150 Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
BDBM50333880 Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O
BDBM50343158 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O)C(C)C |r|
BDBM50343159 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(O)c3)cc2)ccc1O)C(C)C |r|
BDBM50343160 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C |r|
BDBM50343161 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C |r|
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,)|
BDBM50343152 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O)C(C)C |r|
BDBM50343153 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C |r|
BDBM50343154 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)c2)ccc1O)C(C)C |r|
BDBM50343155 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C |r|
BDBM50343156 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)CCCCCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C |r|
BDBM50343157 CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1O)C(C)C |r|
BDBM50334455 Fc1cccc(CCN[C@@H]2C3C4CC5C6CC(C3C46)C25)c1 |r,THB:10:17:15:13.19,9:19:17.18:15,11:18:15:13.19,12:13:17.18:15|
BDBM50345674 CN1[C@@H]2CC[C@@H]1CC(CC(O)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.23.6:3.4,THB:8:7:1:3.4|
BDBM50345675 CN1[C@@H]2CC[C@@H]1CC(C2)C(O)(c1ccccc1)c1ccccc1 |r,TLB:0:1:7.8.6:3.4,THB:9:7:1:3.4|
BDBM50345676 CN1[C@@H]2CC[C@@H]1CC(CCC(O)(c1ccccc1)c1ccccc1)C2 |r,TLB:0:1:7.24.6:3.4,THB:8:7:1:3.4|
BDBM50345677 CN1[C@@H]2CC[C@@H]1CC(CC(O)(c1ccccc1)c1ccccn1)C2 |r,TLB:0:1:7.23.6:3.4,THB:8:7:1:3.4|
BDBM50345679 Cc1ccccc1C(O)(CC1C[C@H]2CC[C@H](C1)[N+]2(C)C)c1ccccc1C |r,TLB:9:10:17:13.14|
BDBM50345680 COc1ccccc1C(O)(CC1C[C@H]2CC[C@H](C1)[N+]2(C)C)c1ccccc1OC |r,TLB:10:11:18:14.15|
BDBM50345681 C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(O)(c1cccc(F)c1)c1cccc(F)c1)C2 |r,THB:9:8:1:4.5|
BDBM50345682 C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2 |r,THB:9:8:1:4.5|
BDBM50345683 COc1ccc(cc1)C(O)(CC1C[C@H]2CC[C@H](C1)[N+]2(C)C)c1ccc(OC)cc1 |r,TLB:10:11:18:14.15|
BDBM50345684 C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2 |r,THB:9:8:1:4.5|
BDBM50345685 Cc1c(F)cccc1C(O)(CC1C[C@H]2CC[C@H](C1)[N+]2(C)C)c1cccc(F)c1C |r,TLB:10:11:18:14.15|
BDBM50345686 Cc1ccc(F)cc1C(O)(CC1C[C@H]2CC[C@H](C1)[N+]2(C)C)c1cc(F)ccc1C |r,TLB:10:11:18:14.15|
BDBM50345687 C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(O)(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1)C2 |r,THB:9:8:1:4.5|
BDBM50345688 C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1)C2 |r,THB:9:8:1:4.5|
BDBM50345689 C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(O)(c1ccsc1)c1ccsc1)C2 |r,THB:9:8:1:4.5|
BDBM50345690 Cc1cc(cs1)C(O)(CC1C[C@H]2CC[C@H](C1)[N+]2(C)C)c1csc(C)c1 |r,TLB:8:9:16:12.13|
BDBM50345691 Cc1ccccc1C(O)(CC1C[C@H]2CCC[C@H](C1)[N+]2(C)C)c1ccccc1C |r,TLB:9:10:18:13.15.14|
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|
BDBM50354566 O[C@@H](CNCCCCCCCCCN1CCC(CC1)Oc1nn(c2CCCCc12)-c1c(O)cccc1F)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:1.0,(-3.94,-14.4,;-3.93,-15.94,;-2.6,-16.71,;-1.27,-15.93,;.07,-16.7,;1.4,-15.92,;2.74,-16.69,;4.07,-15.91,;5.41,-16.68,;6.74,-15.9,;8.07,-16.67,;9.4,-15.89,;10.74,-16.66,;12.07,-15.88,;13.4,-16.65,;14.72,-15.88,;14.73,-14.34,;13.39,-13.57,;12.05,-14.35,;16.06,-13.57,;16.06,-12.03,;14.64,-11.42,;14.79,-9.89,;16.3,-9.56,;17.05,-8.23,;18.58,-8.22,;19.36,-9.55,;18.6,-10.88,;17.07,-10.88,;13.45,-9.14,;12.14,-9.94,;12.18,-11.48,;10.79,-9.2,;10.76,-7.66,;12.08,-6.86,;13.43,-7.61,;14.75,-6.82,;-5.26,-16.72,;-6.6,-15.95,;-7.93,-16.72,;-7.93,-18.27,;-9.26,-19.04,;-6.59,-19.03,;-6.59,-20.56,;-5.26,-21.34,;-5.26,-22.88,;-3.93,-20.57,;-3.93,-19.03,;-5.26,-18.27,)|
BDBM50354567 Fc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc12 |(8.15,4.15,;9.69,4.17,;10.44,5.51,;11.99,5.53,;12.77,4.2,;12.01,2.86,;12.79,1.54,;10.47,2.86,;9.71,1.52,;10.62,.27,;9.72,-.98,;10.51,-2.3,;12.04,-2.28,;12.82,-3.6,;14.36,-3.59,;15.11,-2.25,;14.33,-.92,;12.78,-.94,;8.25,-.5,;6.92,-1.28,;5.58,-.51,;5.59,1.03,;6.91,1.8,;8.25,1.04,)|
BDBM50354568 Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc12 |(25.39,1.6,;24.61,2.93,;25.37,4.26,;24.59,5.59,;23.04,5.57,;22.29,4.24,;20.75,4.22,;23.07,2.92,;22.31,1.58,;23.22,.33,;22.32,-.91,;23.11,-2.24,;24.64,-2.21,;25.42,-3.54,;26.96,-3.52,;27.71,-2.18,;26.93,-.86,;25.38,-.87,;20.85,-.44,;19.52,-1.22,;18.18,-.45,;18.19,1.1,;19.51,1.87,;20.85,1.1,)|
BDBM50354569 Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2CCCCc12 |(36.87,1.24,;36.09,2.57,;36.85,3.91,;36.07,5.24,;34.52,5.22,;33.77,3.88,;32.23,3.86,;34.56,2.56,;33.8,1.22,;34.71,-.02,;33.8,-1.27,;34.59,-2.59,;36.13,-2.57,;36.91,-3.9,;38.44,-3.88,;39.2,-2.54,;38.41,-1.22,;36.87,-1.23,;32.33,-.8,;31,-1.58,;29.67,-.81,;29.67,.74,;31,1.51,;32.33,.75,)|
BDBM50347782 Fc1ccc(OCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)cc1
BDBM50347783 Cc1cc2n(C3CCN(CC3)C3CCOCC3)c(=O)[nH]c2cc1F
BDBM50345678 CCC(O)(CC1C[C@H]2CC[C@H](C1)N2C)c1ccccc1 |r,TLB:13:12:5.6.11:8.9,4:5:12:8.9|
BDBM50356966 CCOC(=O)N1CCC(CC1)N1CCC[C@H](C1)NC(=O)c1ccccc1C |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,)|
BDBM50355611 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(CC1)Oc1ccccc1
BDBM50355612 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1ccccc1
BDBM50355613 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](C1)Oc1ccccc1 |r|
BDBM50355614 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](C1)Oc1ccccc1 |r|
BDBM50355615 NC(=O)C(CCCN1CC[C@@H](C1)Oc1ccccc1)(c1ccccc1)c1ccccc1 |r|
BDBM50355616 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](C1)Oc1cccc(O)c1 |r|
BDBM50355617 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](C1)Oc1cccc(O)c1 |r|
BDBM50355618 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](C1)Oc1ccccc1O |r|
BDBM50355619 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](C1)Oc1ccc(O)cc1 |r|
BDBM50355620 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(CC1)Oc1cccc(O)c1
BDBM50355621 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1ccccc1O
BDBM50355622 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1cccc(O)c1
BDBM50355623 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)OCc1cccc(O)c1
BDBM50355624 NC(=O)C(CCC1(CCCC1)N1CC(C1)Oc1cccc(O)c1)(c1ccccc1)c1ccccc1
BDBM50355625 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](C1)Oc1ccc(Cl)c(O)c1 |r|
BDBM50355626 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](C1)Oc1cc(O)cc(F)c1 |r|
BDBM50355627 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1ccc(Cl)c(O)c1
BDBM50355628 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1cc(O)cc(Cl)c1
BDBM50355629 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1cc(O)cc(F)c1
BDBM50355630 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1cc(O)c(Cl)cc1Cl
BDBM50355631 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1cccc(O)c1F
BDBM50355632 CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(C1)Oc1cc(O)ccc1F
BDBM50362394 O=C(CCNS(=O)(=O)c1cccc2ncccc12)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
BDBM50383117 C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
BDBM50381637 C[N+]1(CC2CCCCC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:14.16,TLB:0:1:14.13.31:11.10,THB:2:1:14.13.31:11.10,15:14:1:11.10,(-9.32,-23.68,;-7.82,-24.09,;-7.06,-22.75,;-7.84,-21.42,;-7.08,-20.08,;-7.85,-18.76,;-9.39,-18.76,;-10.16,-20.1,;-9.38,-21.44,;-6.77,-24.92,;-7.37,-26.26,;-8.55,-26.97,;-7.56,-25.63,;-5.72,-25.63,;-4.74,-26.43,;-3.97,-27.77,;-2.43,-27.76,;-2.04,-26.27,;-1.65,-24.77,;-1.66,-29.1,;-2.43,-30.42,;-1.65,-31.76,;-.11,-31.75,;.65,-30.41,;-.12,-29.08,;-.95,-27.35,;.14,-28.44,;1.62,-28.03,;2.01,-26.54,;.91,-25.46,;-.57,-25.87,;-5.01,-24.89,)|
BDBM50381638 C[N+]1(Cc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:14.16,TLB:0:1:14.13.31:11.10,THB:2:1:14.13.31:11.10,15:14:1:11.10,(3.57,-24.52,;5.06,-24.93,;5.83,-23.59,;5.05,-22.26,;5.81,-20.92,;5.04,-19.6,;3.5,-19.6,;2.73,-20.94,;3.51,-22.28,;6.12,-25.76,;5.52,-27.1,;4.34,-27.81,;5.33,-26.47,;7.17,-26.47,;8.14,-27.27,;8.92,-28.61,;10.46,-28.6,;10.85,-27.11,;11.24,-25.61,;11.23,-29.94,;10.46,-31.26,;11.23,-32.6,;12.78,-32.59,;13.54,-31.25,;12.77,-29.92,;11.94,-28.19,;13.03,-29.28,;14.51,-28.87,;14.9,-27.38,;13.8,-26.3,;12.32,-26.71,;7.88,-25.73,)|
BDBM50381639 C[N+]1(CCC2CCCCC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:15.17,TLB:0:1:15.14.32:12.11,THB:2:1:15.14.32:12.11,16:15:1:12.11,(16.43,-25.46,;17.93,-25.86,;18.69,-24.52,;17.91,-23.19,;18.67,-21.86,;20.21,-21.86,;20.97,-20.52,;20.2,-19.19,;18.66,-19.2,;17.89,-20.54,;18.98,-26.7,;18.38,-28.03,;17.2,-28.75,;18.19,-27.4,;20.03,-27.4,;21.01,-28.21,;21.78,-29.54,;23.32,-29.54,;23.71,-28.04,;24.11,-26.54,;24.1,-30.87,;23.33,-32.2,;24.1,-33.53,;25.64,-33.53,;26.41,-32.18,;25.63,-30.86,;24.8,-29.13,;25.9,-30.21,;27.38,-29.8,;27.76,-28.31,;26.66,-27.23,;25.18,-27.65,;20.74,-26.66,)|
BDBM50381640 CCC[N+]1(C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:10.11,TLB:4:3:10.9.27:7.6,THB:2:3:10.9.27:7.6,11:10:3:7.6,(34.82,5.42,;34.06,4.08,;34.84,2.75,;34.08,1.42,;32.58,1.82,;35.13,.58,;34.53,-.76,;33.35,-1.47,;34.34,-.12,;36.18,-.12,;37.16,-.93,;37.93,-2.26,;39.47,-2.26,;39.86,-.76,;40.26,.74,;40.25,-3.59,;39.48,-4.92,;40.25,-6.26,;41.79,-6.25,;42.56,-4.91,;41.78,-3.58,;40.95,-1.85,;42.05,-2.94,;43.53,-2.53,;43.92,-1.04,;42.81,.04,;41.34,-.37,;36.89,.61,)|
BDBM50381641 COCCOCC[N+]1(C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:14.15,TLB:8:7:14.13.31:11.10,THB:6:7:14.13.31:11.10,15:14:7:11.10,(-7.22,-32.85,;-7.99,-34.19,;-7.21,-35.52,;-7.97,-36.86,;-7.19,-38.19,;-7.95,-39.53,;-7.17,-40.86,;-7.93,-42.2,;-9.43,-41.79,;-6.88,-43.03,;-7.48,-44.37,;-8.66,-45.08,;-7.67,-43.73,;-5.83,-43.73,;-4.85,-44.54,;-4.08,-45.87,;-2.54,-45.87,;-2.15,-44.37,;-1.75,-42.87,;-1.77,-47.2,;-2.53,-48.53,;-1.76,-49.86,;-.22,-49.86,;.55,-48.51,;-.23,-47.19,;-1.06,-45.46,;.03,-46.54,;1.51,-46.14,;1.9,-44.65,;.8,-43.57,;-.68,-43.98,;-5.12,-43,)|
BDBM50381642 C[N+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:13.14,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(30.98,-25.88,;32.47,-26.28,;33.23,-24.94,;32.46,-23.61,;33.22,-22.28,;32.44,-20.95,;33.2,-19.61,;32.42,-18.28,;33.53,-27.12,;32.93,-28.45,;31.75,-29.17,;32.73,-27.82,;34.57,-27.82,;35.55,-28.63,;36.33,-29.96,;37.87,-29.96,;38.26,-28.46,;38.65,-26.96,;38.64,-31.29,;37.87,-32.62,;38.64,-33.95,;40.18,-33.95,;40.95,-32.6,;40.17,-31.28,;39.35,-29.55,;40.44,-30.63,;41.92,-30.22,;42.31,-28.73,;41.2,-27.65,;39.73,-28.07,;35.29,-27.08,)|
BDBM50381643 CCCCCCCCCCCC[N+]1(C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:19.20,TLB:13:12:19.18.36:16.15,THB:11:12:19.18.36:16.15,20:19:12:16.15,(4.9,-32.84,;5.68,-34.17,;4.92,-35.51,;5.7,-36.84,;4.94,-38.18,;5.72,-39.5,;4.96,-40.84,;5.74,-42.17,;4.97,-43.51,;5.75,-44.84,;4.99,-46.18,;5.77,-47.51,;5.01,-48.85,;3.52,-48.44,;6.07,-49.68,;5.47,-51.02,;4.29,-51.73,;5.27,-50.38,;7.11,-50.38,;8.09,-51.19,;8.86,-52.52,;10.4,-52.52,;10.8,-51.02,;11.19,-49.52,;11.18,-53.85,;10.41,-55.18,;11.18,-56.51,;12.72,-56.51,;13.49,-55.16,;12.71,-53.84,;11.88,-52.11,;12.98,-53.19,;14.46,-52.79,;14.84,-51.3,;13.74,-50.22,;12.26,-50.63,;7.82,-49.65,)|
BDBM50381644 C[N@@+]1(CC2CC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.0,wD:11.13,1.1,TLB:2:1:11.10.28:8.7,THB:12:11:1:8.7,0:1:11.10.28:8.7,(32.95,-38.67,;31.86,-39.76,;30.37,-39.36,;29.98,-37.87,;30.37,-36.38,;28.88,-36.78,;32.92,-40.6,;32.32,-41.94,;31.14,-42.65,;32.12,-41.3,;33.97,-41.3,;34.95,-42.11,;35.72,-43.44,;37.26,-43.44,;37.65,-41.94,;38.05,-40.44,;38.04,-44.77,;37.26,-46.1,;38.04,-47.43,;39.58,-47.43,;40.35,-46.09,;39.57,-44.76,;38.74,-43.03,;39.84,-44.12,;41.32,-43.71,;41.7,-42.22,;40.6,-41.14,;39.12,-41.55,;34.68,-40.56,)|
BDBM50381645 C[N@@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.0,wD:13.14,1.1,TLB:2:1:13.12.30:10.9,THB:0:1:13.12.30:10.9,14:13:1:10.9,(8.47,.51,;7.71,-.83,;6.21,-.43,;5.82,1.06,;4.33,1.46,;3.94,2.95,;2.45,3.36,;2.06,4.84,;8.76,-1.67,;8.16,-3.01,;6.98,-3.72,;7.97,-2.37,;9.81,-2.37,;10.79,-3.18,;11.56,-4.51,;13.1,-4.51,;13.49,-3.01,;13.89,-1.51,;13.88,-5.84,;13.11,-7.17,;13.88,-8.5,;15.42,-8.5,;16.19,-7.15,;15.41,-5.83,;14.58,-4.1,;15.68,-5.18,;17.16,-4.77,;17.54,-3.29,;16.44,-2.21,;14.96,-2.62,;10.52,-1.63,)|
BDBM50381646 C[N+]1(CC2CC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:11.13,TLB:0:1:11.10.28:8.7,THB:2:1:11.10.28:8.7,12:11:1:8.7,(5.68,2.81,;7.18,2.4,;7.94,3.74,;7.16,5.07,;7.16,6.61,;5.83,5.83,;8.23,1.57,;7.63,.23,;6.45,-.48,;7.44,.86,;9.28,.86,;10.26,.06,;11.04,-1.28,;12.58,-1.27,;12.97,.23,;13.36,1.72,;13.35,-2.61,;12.58,-3.94,;13.35,-5.27,;14.9,-5.27,;15.66,-3.92,;14.89,-2.59,;14.06,-.86,;15.15,-1.95,;16.63,-1.54,;17.02,-.05,;15.92,1.03,;14.44,.62,;10,1.6,)|
BDBM50381647 CC[N+]1(C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:9.10,TLB:3:2:9.8.26:6.5,THB:1:2:9.8.26:6.5,10:9:2:6.5,(20.18,4.9,;20.96,3.57,;20.2,2.23,;18.7,2.64,;21.25,1.4,;20.65,.06,;19.47,-.65,;20.46,.69,;22.3,.69,;23.28,-.12,;24.05,-1.45,;25.59,-1.44,;25.99,.05,;26.38,1.55,;26.37,-2.78,;25.6,-4.11,;26.37,-5.44,;27.91,-5.44,;28.68,-4.09,;27.9,-2.76,;27.08,-1.04,;28.17,-2.12,;29.65,-1.71,;30.04,-.22,;28.93,.86,;27.46,.45,;23.01,1.43,)|
BDBM50381648 C[N+]1(CCO)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:10.11,TLB:0:1:10.9.27:7.6,THB:2:1:10.9.27:7.6,11:10:1:7.6,(-9.08,-9.39,;-7.59,-9.8,;-6.82,-8.46,;-7.6,-7.13,;-6.84,-5.79,;-6.53,-10.63,;-7.13,-11.97,;-8.31,-12.68,;-7.32,-11.34,;-5.48,-11.34,;-4.5,-12.15,;-3.73,-13.48,;-2.19,-13.48,;-1.8,-11.98,;-1.41,-10.48,;-1.42,-14.81,;-2.19,-16.14,;-1.41,-17.47,;.13,-17.47,;.9,-16.12,;.12,-14.79,;-.71,-13.07,;.38,-14.15,;1.87,-13.74,;2.25,-12.25,;1.15,-11.17,;-.33,-11.59,;-4.77,-10.6,)|
BDBM50381649 C[N+]1(CC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:10.11,TLB:0:1:10.9.27:7.6,THB:2:1:10.9.27:7.6,11:10:1:7.6,(4.71,-10.44,;6.21,-10.84,;6.97,-9.5,;6.19,-8.18,;6.95,-6.84,;7.26,-11.68,;6.66,-13.02,;5.48,-13.73,;6.47,-12.38,;8.31,-12.38,;9.29,-13.19,;10.06,-14.52,;11.6,-14.52,;11.99,-13.02,;12.39,-11.52,;12.37,-15.85,;11.61,-17.18,;12.38,-18.51,;13.92,-18.51,;14.69,-17.16,;13.91,-15.84,;13.08,-14.11,;14.17,-15.19,;15.65,-14.78,;16.04,-13.3,;14.94,-12.22,;13.46,-12.63,;9.02,-11.64,)|
BDBM50381650 COCC[N+]1(C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:11.12,TLB:5:4:11.10.28:8.7,THB:3:4:11.10.28:8.7,12:11:4:8.7,(18.45,-5.24,;19.23,-6.57,;18.46,-7.91,;19.24,-9.24,;18.48,-10.58,;16.99,-10.17,;19.54,-11.41,;18.94,-12.75,;17.76,-13.46,;18.74,-12.12,;20.58,-12.12,;21.56,-12.93,;22.34,-14.26,;23.88,-14.25,;24.27,-12.76,;24.66,-11.26,;24.65,-15.59,;23.88,-16.92,;24.65,-18.25,;26.19,-18.24,;26.96,-16.9,;26.18,-15.57,;25.36,-13.85,;26.45,-14.93,;27.93,-14.52,;28.32,-13.03,;27.21,-11.95,;25.74,-12.37,;21.3,-11.38,)|
BDBM50381651 C[N+]1(CCCC#N)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:12.13,TLB:0:1:12.11.29:9.8,THB:2:1:12.11.29:9.8,13:12:1:9.8,(31.05,-10.98,;32.55,-11.38,;33.31,-10.04,;32.53,-8.71,;33.29,-7.37,;34.83,-7.36,;36.36,-7.35,;33.6,-12.21,;33,-13.55,;31.82,-14.26,;32.81,-12.92,;34.65,-12.92,;35.63,-13.73,;36.4,-15.06,;37.94,-15.06,;38.33,-13.56,;38.72,-12.06,;38.71,-16.39,;37.94,-17.72,;38.72,-19.05,;40.26,-19.05,;41.02,-17.7,;40.25,-16.37,;39.42,-14.65,;40.51,-15.73,;41.99,-15.32,;42.38,-13.83,;41.28,-12.75,;39.8,-13.17,;35.36,-12.18,)|
BDBM50381652 C[N@+]1(CC2CC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:11.13,1.0,TLB:0:1:11.10.28:8.7,THB:2:1:11.10.28:8.7,12:11:1:8.7,(16.85,-39.66,;18.34,-40.07,;19.1,-38.73,;18.32,-37.4,;18.31,-35.87,;16.98,-36.65,;19.4,-40.91,;18.8,-42.24,;17.62,-42.96,;18.6,-41.61,;20.45,-41.61,;21.43,-42.42,;22.2,-43.75,;23.74,-43.75,;24.13,-42.25,;24.53,-40.75,;24.52,-45.08,;23.75,-46.41,;24.52,-47.74,;26.06,-47.74,;26.83,-46.4,;26.05,-45.07,;25.22,-43.34,;26.32,-44.42,;27.8,-44.02,;28.19,-42.53,;27.08,-41.44,;25.6,-41.86,;21.16,-40.87,)|
BDBM50381653 C[N@+]1(CCCOCc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:18.20,1.0,TLB:0:1:18.17.35:15.14,THB:2:1:18.17.35:15.14,19:18:1:15.14,(6.69,-36.05,;8.18,-36.46,;8.95,-35.12,;8.17,-33.79,;8.93,-32.45,;8.15,-31.12,;8.91,-29.78,;8.13,-28.46,;8.9,-27.12,;8.12,-25.79,;6.58,-25.8,;5.82,-27.15,;6.6,-28.47,;9.24,-37.29,;8.64,-38.63,;7.46,-39.34,;8.45,-38,;10.29,-38,;11.26,-38.8,;12.04,-40.14,;13.58,-40.13,;13.97,-38.64,;14.36,-37.14,;14.35,-41.47,;13.58,-42.79,;14.35,-44.13,;15.9,-44.12,;16.66,-42.78,;15.89,-41.45,;15.06,-39.72,;16.15,-40.81,;17.63,-40.4,;18.02,-38.91,;16.92,-37.83,;15.44,-38.24,;11,-37.26,)|
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,)|
BDBM50381655 CCCCCCCC[N@@+]1(C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:8.7,wD:15.16,8.8,TLB:9:8:15.14.32:12.11,THB:7:8:15.14.32:12.11,16:15:8:12.11,(22.9,-27.86,;23.68,-29.18,;22.92,-30.52,;23.69,-31.85,;22.93,-33.19,;23.71,-34.52,;22.95,-35.86,;23.73,-37.19,;22.97,-38.52,;21.47,-38.12,;24.02,-39.36,;23.42,-40.7,;22.24,-41.41,;23.23,-40.06,;25.07,-40.06,;26.05,-40.87,;26.82,-42.2,;28.36,-42.2,;28.75,-40.7,;29.15,-39.2,;29.14,-43.53,;28.37,-44.86,;29.14,-46.19,;30.68,-46.19,;31.45,-44.84,;30.67,-43.52,;29.84,-41.79,;30.94,-42.87,;32.42,-42.47,;32.8,-40.98,;31.7,-39.9,;30.22,-40.31,;25.78,-39.32,)|
BDBM50382118 CCOC(=O)N1C2CCC1CC(C2)N1CCC[C@H](C1)NC(=O)c1ccccc1C |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|
BDBM50212717 [I-].CCCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
BDBM50212716 [I-].CCCCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
BDBM50212718 [I-].CCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
BDBM50212719 [I-].CC(C)OC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
BDBM50212720 COC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
BDBM50212900 [H][C@@]12CC[N@@](C[C@@H]1c1cnnc(OC)n1)C2
BDBM50212965 COc1oc(nc1C)C1=CCCN(C)C1 |t:9|
BDBM50212975 CCC(C)c1nc(oc1OC)C1=CCCN(C)C1 |t:12|
BDBM50212964 CCCCc1nc(oc1OC)C1=CCCN(C)C1 |t:12|
BDBM50366923 CCN(C)C1CCCc2ccncc12
BDBM50366495 CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
BDBM50366538 C(Oc1nsnc1[C@H]1CN2CC[C@@H]1C2)C#Cc1ccccc1 |r,TLB:6:7:11.10:13|
BDBM50377964 C[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
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,)|
BDBM50368046 CN(CC#CCN1CCCC1)C(=O)CCCCCCN
BDBM50368047 CN(CC#CCN1CCCC1)C(=O)CCCCCCCN
BDBM50368048 CN(CC#CCN1CCCC1)C(=O)CCCCCCNC(=O)OC(C)(C)C
BDBM50368049 CN(CC#CCN1CCCC1)C(=O)CCCCCCCNC(=O)OC(C)(C)C
BDBM50369150 CN1CCC[C@@H]1c1cncc(c1)C#C |r|
BDBM50229618 Cc1ncn(n1)C1CN2CCC1CC2 |(17.8,-12.62,;17.41,-14.06,;18.48,-15.44,;17.28,-16.78,;15.88,-16.13,;16.04,-14.6,;14.52,-16.91,;14.52,-18.45,;13.19,-19.11,;11.88,-18.45,;11.88,-16.91,;13.19,-16.13,;13.59,-17.62,;12.57,-17.96,)|
BDBM50229669 OC(c1nnn(n1)C1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |(9.08,-4.44,;7.54,-4.44,;6.01,-4.28,;5.24,-2.95,;3.73,-3.27,;3.57,-4.81,;4.97,-5.43,;2.22,-5.58,;2.22,-7.12,;.9,-7.89,;-.44,-7.12,;-.44,-5.58,;.9,-4.81,;1.58,-6.16,;.11,-6.56,;8.45,-3.21,;7.81,-1.81,;8.71,-.56,;10.25,-.72,;10.88,-2.13,;9.98,-3.37,;8.16,-5.85,;7.26,-7.1,;7.87,-8.5,;9.41,-8.66,;10.31,-7.41,;9.69,-6.01,)|
BDBM50229679 Cc1ncn(n1)[C@@]12CC[N@@](CC1)C2 |r|
BDBM50229680 Brc1nnn(n1)C1CN2CCC1CC2 |(7.54,-4.44,;6.01,-4.28,;5.24,-2.95,;3.73,-3.27,;3.57,-4.81,;4.97,-5.43,;2.22,-5.58,;2.22,-7.12,;.9,-7.89,;-.44,-7.12,;-.44,-5.58,;.9,-4.81,;1.58,-6.16,;.11,-6.56,)|
BDBM50229681 [H][C@@]12CC[N@@](C[C@@H]1c1cnn(C)n1)C2
BDBM50230011 CN(C(C#CCN1CCCC1)c1ccccc1)C(C)=O
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|
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,)|
BDBM50383522 C[C@@H]1[C@H]2CN(CCC3(CCCCC3)C(O)=O)CC[C@@H]2Cc2[nH]c3ccc(cc3c12)C(F)(F)F |r|
BDBM50384945 C[C@]12CCC[C@@]3(C)[C@H]1[C@@H](C[C@@]1(CO1)[C@]3(O)CCc1ccoc1)OC2=O |r|
BDBM50387760 O=C(C1CN(C1)S(=O)(=O)c1cccc2cnccc12)N1CC2CN(CC2C1)c1ccncc1
BDBM50387762 O=C(C1CN(C1)S(=O)(=O)c1cccc2cnccc12)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|
BDBM50395966 CN1CCN(CC1)C(=O)[C@@](F)(Cc1ccccc1)c1ccccc1 |r|
BDBM50396483 CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
BDBM50229044 OC(=O)C(O)=O.CCCCCc1noc(n1)C1=CCCN(C)C1 |t:16|
BDBM50229053 OC(=O)C(O)=O.CN1CCC=C(C1)c1nc(no1)C1CCCC1 |c:9|
BDBM50229054 OC(=O)C(O)=O.CCOCCc1noc(n1)C1=CCCN(C)C1 |t:16|
BDBM50401358 OC12C3C4C5C3C(C3C5CC4C13)N2CCc1cccnc1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
BDBM50401359 OC12C3C4C5C3C(C3C5CC4C13)N2CCc1ccccn1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
BDBM50401361 COc1cccc(CCN2C3C4C5C6C4C2(O)C2C6CC5C32)c1 |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|
BDBM50401362 COc1ccccc1CCN1C2C3C4C5C3C1(O)C1C5CC4C21 |TLB:11:22:13.14:20,16:18:13.14:20,THB:12:13:22.18:20,21:22:12.15:10,13:12:22.18:10,15:14:22.18:20,19:18:12.15:10,14:15:22.18:10,9:10:12.15:22.18|
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|
BDBM50401367 OC12C3C4C5C3C(C3C5CC4C13)N2Cc1ccc2OCOc2c1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
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|
BDBM50401382 COc1ccc(CN2C3C4C5C6C4C2(O)C2C6CC5C32)cc1 |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|
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|
BDBM50071866 [H][C@]12C[N@](C[C@H]1c1nsnc1SCCCc1ccccc1)CCC2
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,)|
BDBM50222215 CN1CCC2C(C1)CN1c3ccccc3CCc3cccc2c13
BDBM50411206 COc1nsnc1OCCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1 |t:30|
BDBM50411207 COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1 |t:27|
BDBM50411208 COc1nsc(OCCOCCOCCOCCOc2nsnc2C2C=CCCN2C)n1 |c:26|
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|
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|
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|
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|
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|
BDBM50417457 Cc1nc(cs1)C(=O)N1CCOC2(CCN(Cc3ccccc3Cl)CC2)C1
BDBM50417458 CC(C)c1nc(cs1)C(=O)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
BDBM50417459 CC(C)c1nc(cs1)C(=O)N1CCOC2(CCN(Cc3cccc(Cl)c3)CC2)C1
BDBM50417461 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2cccnc2)cc1
BDBM50417428 Cc1cccc(CN2CCC3(CC2)CCN(CC3)C(=O)c2ccccc2)c1
BDBM50417429 O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)c1ccccc1
BDBM50417430 O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)c1ccco1
BDBM50417431 O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)c1ccsc1
BDBM50417432 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2ccccc2)cc1
BDBM50417433 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2ccc3occc3c2)cc1
BDBM50417434 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2cccs2)cc1
BDBM50417435 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2cnsn2)cc1
BDBM50417436 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2ncccn2)cc1
BDBM50417437 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2cscn2)cc1
BDBM50417438 Cc1nc(cs1)C(=O)N1CCOC2(CCN(Cc3cccc(Cl)c3)CC2)C1
BDBM50417439 CCc1nc(cs1)C(=O)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
BDBM50417440 CC(C)(C)c1nc(cs1)C(=O)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
BDBM50417441 CC(C)c1nc(cs1)C(=O)N1CCOC2(CCN(Cc3ccccc3)CC2)C1
BDBM50417442 CC(C)c1nc(cs1)C(=O)N1CCOC2(CCN(Cc3ccccc3Cl)CC2)C1
BDBM50417443 CC(C)c1nc(cs1)C(=O)N1CCOC2(CCN(Cc3ccccc3C)CC2)C1
BDBM50417444 Cc1nc(cs1)C(=O)N1CCCC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
BDBM50417445 C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)c1ccccc1
BDBM50417447 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2ccco2)cc1
BDBM50417448 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2ccoc2)cc1
BDBM50417449 Clc1ccc(CN2CCC3(CC2)CN(CCO3)C(=O)c2ccon2)cc1
BDBM50417450 Cc1nc(cs1)C(=O)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
BDBM50417451 Cc1nc(cs1)C(=O)N1CCCC2(CCN(Cc3ccccc3)CC2)C1
BDBM50417452 Clc1cccc(CN2CCC3(CC2)CCN(CC3)C(=O)c2ccccc2)c1
BDBM50417453 O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)c1cccnc1
BDBM50417454 CCOc1ccccc1C(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
BDBM50417455 Cc1ccc(o1)C(=O)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
BDBM50417456 OCc1ccc(o1)C(=O)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
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
BDBM50416145 C[C@H]1CNCC[C@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1 |r|
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
BDBM50416157 Clc1cccc(c1)-c1ccccc1CNC(=O)C1CCNCC1
BDBM50416159 Clc1cccc(c1)-c1ccccc1CC(=O)NC1CCNCC1
BDBM50416164 Clc1cccc(c1)-c1ccccc1S(=O)(=O)CCC1CCNCC1
BDBM50416165 Fc1cccc(-c2cc(Cl)ccc2Cl)c1-c1nc(no1)C1CCNCC1
BDBM50416166 Clc1csc(n1)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416206 Clc1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1
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,)|
BDBM50416240 Cc1ccc(cc1Cl)-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416244 Fc1ccc(Cl)cc1-c1ccccc1C(=O)NCC1CCNCC1
BDBM50416249 CC1CNCCC1CNC(=O)c1ccccc1-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|
BDBM50413409 CN1CCN(Cc2cccc(c2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CC1
BDBM50413410 CCN1CCN(Cc2cccc(c2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CC1
BDBM50413411 O=C(NCc1cccc(c1)-c1cccc(CN2CCCCC2)c1)c1ccc2OCOc2c1
BDBM50413412 O=C(NCc1cccc(c1)-c1cccc(CN2CCOCC2)c1)c1ccc2OCOc2c1
BDBM50413413 CN1CCCN(Cc2cccc(c2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CC1
BDBM50413414 O=C(NCc1cccc(c1)-c1cccc(CN2C[C@@H]3C[C@H]2CN3)c1)c1ccc2OCOc2c1 |r|
BDBM50413415 O=C(NCc1cccc(c1)-c1cccc(c1)C(=O)N1CCNCC1)c1ccc2OCOc2c1
BDBM50413416 O=C(NCc1cccc(c1)-c1cccc(CN2CCNC(=O)C2)c1)c1ccc2OCOc2c1
BDBM50413417 CC(=O)N1CCN(Cc2cccc(c2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CC1
BDBM50413418 CC1CN(Cc2cccc(c2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CCN1
BDBM50413419 C[C@H]1CN(Cc2cccc(c2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CCN1 |r|
BDBM50413420 C[C@@H]1CN(Cc2cccc(c2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CCN1 |r|
BDBM50413421 C[N+]1(Cc2cccc(c2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CCNCC1
BDBM50413422 C[N+]1(C)CCN(Cc2cccc(c2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CC1
BDBM50413423 COc1ccc(CN2CCNCC2)cc1-c1cccc(CNC(=O)c2ccc3OCOc3c2)c1
BDBM50413424 Fc1ccc(cc1CN1CCNCC1)-c1cccc(CNC(=O)c2ccc3OCOc3c2)c1
BDBM50413425 CC1CN(Cc2cccc(n2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CCN1
BDBM50413426 Fc1ccc(CNC(=O)c2ccc3OCOc3c2)cc1-c1cccc(CN2CCNCC2)c1
BDBM50413427 COc1ccc(CNC(=O)c2ccc3OCOc3c2)cc1-c1cccc(CN2CCNCC2)c1
BDBM50413428 Cc1ccc(cc1CNC(=O)c1ccc2OCOc2c1)-c1cccc(CN2CCNCC2)c1
BDBM50413429 Fc1c(CNC(=O)c2ccc3OCOc3c2)cccc1-c1cccc(CN2CCNCC2)c1
BDBM50413430 O=S(=O)(NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1)c1ccc2OCOc2c1
BDBM50413431 O=C(Nc1cccc(c1)-c1cccc(CN2CCNCC2)c1)c1ccc2OCOc2c1
BDBM50413432 O=C(NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1)c1ccccc1C#N
BDBM50413433 O=C(NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1)c1cccc(c1)C#N
BDBM50413434 COc1ccccc1C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413435 COc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413436 COc1ccc(cc1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413437 Clc1ccccc1C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413438 Clc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413439 Clc1ccc(cc1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413440 FC(F)(F)c1ccccc1C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413441 FC(F)(F)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413442 FC(F)(F)c1ccc(cc1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413443 Fc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413444 COC(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413445 CS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413446 CN(C)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413447 Nc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413448 CC(=O)Nc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413449 FC(F)(F)Oc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413450 CCOc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413451 O=C(NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1)c1cccc(Oc2ccccc2)c1
BDBM50413452 CC(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413453 Oc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413454 Cc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413455 CCc1cccc(c1)C(=O)NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1
BDBM50413456 CN1CCN(Cc2cccc(c2)C(=O)NCc2cccc(c2)-c2cccc(CN3CCNCC3)c2)CC1
BDBM50413457 CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCN(C)CC4)c3)ccc2F)CCN1
BDBM50413458 CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCN(CCCO)CC4)c3)ccc2F)CCN1
BDBM50413459 CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCCN(C)CC4)c3)ccc2F)CCN1
BDBM50413460 CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN(C)CCCN(C)C)c3)ccc2F)CCN1
BDBM50413461 CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCN(CC4)C=O)c3)ccc2F)CCN1
BDBM50413462 CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCOCC4)c3)ccc2F)CCN1
BDBM50413463 CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CCCCC4)c3)ccc2F)CCN1
BDBM50413464 CC1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN(C)C)c3)ccc2F)CCN1
BDBM50413465 C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(C[N+]4(C)CCNCC4)c3)ccc2F)CCN1 |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|
BDBM50413467 CCC[N+]1(C)CCN(Cc2cccc(c2)C(=O)NCc2ccc(F)c(c2)-c2cccc(CN3CCN[C@@H](C)C3)c2)CC1 |r|
BDBM50413468 C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CC[N+](C)(Cc5ccccc5)CC4)c3)ccc2F)CCN1 |r|
BDBM50413469 COc1ccc(cc1CN1CCNCC1)-c1cccc(CNC(=O)c2ccc3OCOc3c2)c1
BDBM50413470 CC1CN(Cc2ccc(s2)-c2cccc(CNC(=O)c3ccc4OCOc4c3)c2)CCN1
BDBM50413471 Fc1ccc(cc1CNC(=O)c1ccc2OCOc2c1)-c1cccc(CN2CCNCC2)c1
BDBM50413472 Cc1c(CNC(=O)c2ccc3OCOc3c2)cccc1-c1cccc(CN2CCNCC2)c1
BDBM50413473 O=C(NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1)Nc1ccc2OCOc2c1
BDBM50413474 O=C(NCc1cccc(c1)-c1cccc(CN2CCNCC2)c1)c1ccc(cc1)C#N
BDBM50413475 O=C(NCc1cccc(c1)-c1cccc(CN2CCCNCC2)c1)c1ccc2OCOc2c1
BDBM50413476 C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CN4CC[N+]5(CCCCC5)CC4)c3)ccc2F)CCN1 |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|
BDBM50426233 COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2cccc(F)c2)cc1OC |t:11|
BDBM50426236 CN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccccc1F |c:4|
BDBM50426241 CN1CCC(=C(C1)C(=O)OCCc1cccc2ccccc12)c1ccccc1 |c:4|
BDBM50426242 COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2ccccc2)cc1OC |t:11|
BDBM50426253 CN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccccc1 |c:4|
BDBM50426266 CCN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccccc1 |c:5|
BDBM50426274 CCN1CCC(=C(C1)C(=O)OCCCc1ccc(OC)cc1)c1ccccc1 |c:5|
BDBM50426284 CCCCc1[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c2c1C(=O)OCC
BDBM50423968 Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
BDBM50419511 C[C@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.8,wD:1.0,11.11,(20.34,-48.13,;20.35,-46.58,;20.35,-45.04,;21.69,-44.27,;21.69,-42.73,;20.35,-41.95,;19.01,-42.73,;19,-44.28,;21.69,-47.36,;21.7,-48.9,;23.03,-46.58,;24.37,-47.35,;24.37,-48.89,;25.71,-49.65,;25.75,-51.19,;24.44,-52,;24.49,-53.54,;23.18,-54.35,;21.83,-53.62,;21.79,-52.08,;20.44,-51.35,;19.12,-52.16,;19.18,-53.71,;20.53,-54.43,;27.04,-48.89,;27.04,-47.35,;25.71,-46.56,;24.93,-47.89,;26.41,-48.29,;19.01,-47.34,;17.69,-46.55,;16.35,-47.31,;16.34,-48.85,;17.67,-49.63,;19,-48.87,)|
BDBM50419512 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(6.96,-48.42,;6.97,-46.88,;6.97,-45.33,;8.31,-44.56,;8.31,-43.03,;6.97,-42.25,;5.63,-43.02,;5.63,-44.57,;8.31,-47.65,;8.32,-49.2,;9.65,-46.87,;10.99,-47.64,;10.99,-49.19,;12.33,-49.95,;12.37,-51.49,;11.07,-52.3,;11.11,-53.83,;9.8,-54.64,;8.45,-53.91,;8.41,-52.38,;7.06,-51.65,;5.75,-52.46,;5.8,-54,;7.15,-54.72,;13.67,-49.19,;13.67,-47.64,;12.33,-46.86,;11.55,-48.19,;13.03,-48.58,;5.63,-47.64,;4.31,-46.85,;2.97,-47.61,;2.96,-49.15,;4.29,-49.93,;5.62,-49.17,)|
BDBM50419513 CC(N1CCCC1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |r,wD:10.10,(-6.35,-51.23,;-6.34,-49.7,;-6.34,-48.16,;-5.11,-47.25,;-5.59,-45.78,;-7.13,-45.79,;-7.6,-47.26,;-5,-50.47,;-5,-52.01,;-3.67,-49.69,;-2.33,-50.46,;-2.33,-52,;-1,-52.76,;.33,-52,;.33,-50.46,;-1,-49.68,;-1.78,-51,;-.3,-51.4,;-7.67,-50.45,;-8.99,-49.67,;-10.32,-50.42,;-10.34,-51.96,;-9.01,-52.73,;-7.68,-51.98,)|
BDBM50419514 CC(N1CCCCC1)(C(=O)OC1CC[N+](C)(C)CC1)c1ccc(Cl)cc1
BDBM50419515 CN1CCC(CC1)OC(=O)C(C)(N1CCCC1)c1ccccc1
BDBM50419516 CCCN(CCC)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
BDBM50419517 CN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
BDBM50419518 CC1CCN(CC1)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
BDBM50419519 CC(N1CCSCC1)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
BDBM50419520 CC(N1C=CC=CC=C1)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 |c:3,5,7|
BDBM50419521 CC(N1CCCCC1)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
BDBM50419522 C[C@@](C1CCCC1)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 |r|
BDBM50419523 CC(C1CCCC1)(C(=O)O[C@@H]1CC[N+](C)(C)C1)c1ccccc1 |r|
BDBM50419525 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(Cc3noc(n3)-c3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:11.11,1.8,(28.15,-48.94,;28.16,-47.39,;28.16,-45.85,;29.5,-45.08,;29.49,-43.54,;28.16,-42.76,;26.82,-43.54,;26.81,-45.09,;29.5,-48.17,;29.51,-49.71,;30.84,-47.39,;32.18,-48.16,;32.18,-49.71,;33.52,-50.47,;33.53,-52,;34.87,-52.76,;34.88,-54.3,;36.34,-54.77,;37.24,-53.53,;36.33,-52.28,;38.78,-53.52,;39.55,-54.86,;41.09,-54.85,;41.85,-53.52,;41.07,-52.18,;39.54,-52.19,;34.85,-49.71,;34.85,-48.16,;33.52,-47.37,;32.74,-48.7,;34.22,-49.1,;26.83,-48.16,;25.38,-47.68,;24.46,-48.91,;25.35,-50.17,;26.82,-49.71,)|
BDBM50419526 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCOCc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(34.33,-23.01,;34.34,-21.47,;34.33,-19.92,;35.67,-19.15,;35.67,-17.61,;34.33,-16.84,;32.99,-17.61,;32.99,-19.16,;35.68,-22.24,;35.68,-23.79,;37.02,-21.46,;38.36,-22.23,;38.36,-23.78,;39.69,-24.54,;39.74,-26.08,;41.09,-26.81,;42.4,-26,;43.76,-26.73,;45.07,-25.92,;46.42,-26.66,;47.73,-25.85,;47.68,-24.31,;46.32,-23.58,;45.01,-24.39,;41.03,-23.78,;41.03,-22.23,;39.69,-21.45,;38.91,-22.78,;40.39,-23.17,;33,-22.24,;31.68,-21.47,;30.35,-22.23,;30.35,-23.77,;31.69,-24.54,;33.01,-23.77,)|
BDBM50419527 Cc1cc(CCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@@](C)(N2CCCCC2)c2ccccc2)ccn1 |r,wU:18.20,wD:18.19,13.16,(4.91,-28.76,;4.86,-27.22,;3.51,-26.49,;3.47,-24.96,;2.11,-24.23,;.8,-25.03,;-.55,-24.3,;-.6,-22.76,;.74,-22.01,;.74,-20.46,;-.6,-19.67,;-1.38,-21,;.1,-21.4,;-1.94,-20.46,;-1.94,-22.01,;-3.28,-19.68,;-4.62,-20.47,;-4.61,-22.01,;-5.96,-19.69,;-5.97,-21.24,;-5.97,-18.14,;-4.63,-17.37,;-4.63,-15.83,;-5.97,-15.05,;-7.31,-15.83,;-7.31,-17.38,;-7.29,-20.47,;-8.62,-19.7,;-9.95,-20.48,;-9.94,-22.02,;-8.6,-22.78,;-7.27,-22,;4.77,-24.14,;6.12,-24.87,;6.17,-26.41,)|
BDBM50419528 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccccc3F)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(-7.52,-20.69,;-7.51,-19.15,;-7.51,-17.6,;-6.18,-16.83,;-6.18,-15.29,;-7.52,-14.52,;-8.85,-15.29,;-8.85,-16.84,;-6.17,-19.92,;-6.16,-21.46,;-4.83,-19.14,;-3.49,-19.91,;-3.49,-21.46,;-2.16,-22.21,;-2.11,-23.75,;-.76,-24.48,;.55,-23.67,;.49,-22.15,;1.79,-21.34,;3.15,-22.06,;3.2,-23.6,;1.89,-24.41,;1.82,-25.94,;-.82,-21.46,;-.82,-19.91,;-2.16,-19.13,;-2.94,-20.45,;-1.46,-20.85,;-8.76,-20.04,;-10.22,-19.55,;-11.14,-20.79,;-10.25,-22.04,;-8.78,-21.58,)|
BDBM50419529 CC(N1CCC(F)(F)CC1)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
BDBM50419530 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(-6.76,.93,;-6.75,2.48,;-6.76,4.02,;-5.42,4.79,;-5.42,6.33,;-6.76,7.11,;-8.1,6.33,;-8.1,4.78,;-5.41,1.7,;-5.41,.16,;-4.07,2.48,;-2.73,1.71,;-2.73,.16,;-1.39,-.6,;-1.35,-2.14,;.01,-2.87,;1.32,-2.06,;2.67,-2.78,;3.98,-1.96,;5.33,-2.69,;6.64,-1.88,;6.59,-.34,;5.22,.39,;3.92,-.43,;-.06,.16,;-.06,1.71,;-1.39,2.5,;-2.18,1.17,;-.69,.77,;-8.01,1.59,;-9.47,2.09,;-10.39,.86,;-9.51,-.4,;-8.03,.05,)|
BDBM50419531 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccc(Cl)s3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(43.85,-32.51,;43.86,-30.96,;43.86,-29.42,;45.2,-28.65,;45.19,-27.11,;43.86,-26.33,;42.52,-27.11,;42.51,-28.66,;45.2,-31.74,;45.21,-33.28,;46.54,-30.96,;47.88,-31.73,;47.88,-33.28,;49.22,-34.03,;49.26,-35.57,;50.62,-36.3,;51.89,-35.43,;51.93,-33.89,;53.4,-33.45,;54.27,-34.72,;55.81,-34.76,;53.34,-35.94,;50.56,-33.28,;50.56,-31.73,;49.22,-30.94,;48.44,-32.27,;49.92,-32.67,;42.52,-31.72,;41.2,-30.94,;39.86,-31.69,;39.85,-33.23,;41.18,-34.01,;42.52,-33.25,)|
BDBM50419532 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCC#N)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(37,.4,;37.01,1.95,;37,3.49,;38.35,4.26,;38.35,5.8,;37.01,6.58,;35.67,5.8,;35.67,4.25,;38.35,1.17,;38.35,-.37,;39.69,1.95,;41.03,1.18,;41.03,-.37,;42.36,-1.12,;42.41,-2.66,;43.76,-3.39,;45.07,-2.58,;46.43,-3.31,;47.78,-4.04,;43.7,-.37,;43.7,1.18,;42.36,1.97,;41.58,.64,;43.06,.24,;35.67,1.19,;34.34,1.97,;33,1.22,;32.99,-.32,;34.33,-1.1,;35.66,-.34,)|
BDBM50419533 CC(N1CCCCC1)(C(=O)OC1CC[N+](C)(C)CC1)c1cccs1
BDBM50419534 CC(N1CCCC1)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
BDBM50419535 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cncc(Cl)n3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(-7.42,-34.35,;-7.41,-32.8,;-7.41,-31.26,;-6.07,-30.49,;-6.07,-28.95,;-7.41,-28.18,;-8.75,-28.95,;-8.75,-30.5,;-6.06,-33.58,;-6.06,-35.12,;-4.73,-32.8,;-3.39,-33.57,;-3.39,-35.11,;-2.05,-35.87,;-2.04,-37.41,;-.7,-38.17,;-.69,-39.71,;.62,-37.39,;1.96,-38.15,;3.27,-37.37,;4.61,-38.12,;4.63,-39.67,;3.3,-40.45,;3.31,-41.99,;1.96,-39.69,;-.72,-35.11,;-.72,-33.57,;-2.05,-32.78,;-2.83,-34.11,;-1.35,-34.51,;-8.74,-33.57,;-10.19,-33.09,;-11.11,-34.32,;-10.22,-35.57,;-8.75,-35.12,)|
BDBM50419536 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccncn3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(11.44,-11.44,;11.45,-9.9,;11.44,-8.35,;12.78,-7.58,;12.78,-6.04,;11.44,-5.27,;10.1,-6.04,;10.1,-7.59,;12.79,-10.67,;12.8,-12.22,;14.13,-9.89,;15.47,-10.66,;15.47,-12.21,;16.81,-12.97,;16.82,-14.51,;18.16,-15.27,;18.17,-16.81,;19.48,-14.49,;20.82,-15.25,;20.82,-16.79,;22.16,-17.55,;23.49,-16.77,;23.47,-15.22,;22.14,-14.47,;18.14,-12.21,;18.14,-10.66,;16.81,-9.88,;16.02,-11.21,;17.51,-11.6,;10.12,-10.67,;8.79,-9.9,;7.46,-10.66,;7.46,-12.2,;8.8,-12.97,;10.13,-12.2,)|
BDBM50419537 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-5.89,.59,;-5.88,2.13,;-5.89,3.68,;-4.55,4.45,;-4.55,5.99,;-5.88,6.76,;-7.22,5.99,;-7.23,4.44,;-4.54,1.36,;-4.53,-.19,;-3.2,2.14,;-1.86,1.37,;-1.86,-.18,;-.52,-.94,;-.51,-2.48,;.83,-3.24,;.84,-4.78,;2.15,-2.46,;3.49,-3.22,;3.49,-4.76,;4.83,-5.52,;6.16,-4.74,;6.14,-3.19,;4.81,-2.44,;.81,-.18,;.81,1.37,;-.52,2.15,;-1.31,.82,;.18,.43,;-7.21,1.36,;-8.54,2.13,;-9.87,1.37,;-9.87,-.17,;-8.53,-.94,;-7.2,-.17,)|
BDBM50419538 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(41.55,-11.62,;41.56,-10.08,;41.55,-8.53,;42.89,-7.77,;42.89,-6.23,;41.55,-5.45,;40.21,-6.23,;40.21,-7.78,;42.9,-10.85,;42.9,-12.4,;44.24,-10.07,;45.58,-10.85,;45.58,-12.39,;46.92,-13.15,;46.96,-14.69,;48.31,-15.42,;49.62,-14.61,;50.98,-15.34,;52.29,-14.53,;53.64,-15.27,;54.94,-14.46,;54.9,-12.92,;53.54,-12.19,;52.23,-13,;48.25,-12.39,;48.25,-10.85,;46.92,-10.06,;46.13,-11.39,;47.62,-11.79,;40.32,-10.99,;38.84,-10.53,;37.95,-11.79,;38.86,-13.02,;40.32,-12.54,)|
BDBM50419539 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCOc3ccc(F)cc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(26.62,2.16,;26.63,3.7,;26.63,5.25,;27.97,6.01,;27.96,7.56,;26.63,8.34,;25.29,7.56,;25.29,6,;27.97,2.93,;27.98,1.38,;29.31,3.71,;30.65,2.94,;30.65,1.39,;31.99,.63,;32.03,-.91,;33.39,-1.64,;34.69,-.83,;36.05,-1.55,;36.1,-3.08,;37.45,-3.8,;38.75,-2.99,;40.11,-3.71,;38.69,-1.45,;37.34,-.73,;33.32,1.39,;33.32,2.94,;31.99,3.72,;31.2,2.39,;32.69,2,;25.29,2.94,;23.97,3.73,;22.63,2.97,;22.62,1.43,;23.95,.65,;25.28,1.41,)|
BDBM50419540 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(11.44,-32.62,;11.45,-31.07,;11.44,-29.53,;12.78,-28.76,;12.78,-27.22,;11.44,-26.44,;10.1,-27.22,;10.1,-28.77,;12.79,-31.85,;12.8,-33.39,;14.13,-31.07,;15.47,-31.84,;15.47,-33.38,;16.81,-34.14,;16.85,-35.68,;18.21,-36.41,;19.52,-35.6,;20.87,-36.33,;20.91,-37.87,;22.27,-38.6,;23.58,-37.79,;23.53,-36.25,;22.17,-35.52,;18.14,-33.38,;18.14,-31.84,;16.81,-31.05,;16.02,-32.38,;17.51,-32.78,;10.12,-31.85,;8.79,-31.08,;7.46,-31.86,;7.47,-33.4,;8.81,-34.16,;10.14,-33.38,)|
BDBM50419541 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(9.05,-9.08,;9.06,-7.54,;9.05,-5.99,;10.39,-5.22,;10.39,-3.68,;9.05,-2.91,;7.71,-3.68,;7.71,-5.23,;10.4,-8.31,;10.41,-9.86,;11.74,-7.53,;13.08,-8.3,;13.08,-9.85,;14.42,-10.61,;14.46,-12.15,;15.82,-12.88,;17.13,-12.07,;18.48,-12.8,;18.52,-14.34,;19.88,-15.06,;21.19,-14.26,;21.14,-12.71,;19.78,-11.99,;15.75,-9.85,;15.75,-8.3,;14.42,-7.52,;13.63,-8.85,;15.12,-9.24,;7.73,-8.3,;6.39,-7.53,;5.06,-8.3,;5.06,-9.84,;6.4,-10.61,;7.73,-9.84,)|
BDBM50419542 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3cc4ccccc4o3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-6.64,2.04,;-6.63,3.58,;-6.63,5.13,;-5.29,5.91,;-5.29,7.45,;-6.63,8.22,;-7.97,7.45,;-7.97,5.9,;-5.28,2.81,;-5.28,1.26,;-3.95,3.59,;-2.6,2.81,;-2.6,1.27,;-1.27,.51,;-1.22,-1.03,;.13,-1.76,;1.44,-.95,;1.45,.58,;2.91,1.06,;3.54,2.46,;5.07,2.62,;5.97,1.37,;5.35,-.03,;3.81,-.19,;2.9,-1.43,;.07,1.27,;.07,2.81,;-1.27,3.6,;-2.05,2.27,;-.57,1.87,;-7.97,2.82,;-9.29,3.61,;-10.63,2.85,;-10.64,1.31,;-9.31,.53,;-7.97,1.29,)|
BDBM50419482 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(N)=O)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:11.11,1.8,(12.77,-33.6,;12.78,-32.06,;12.77,-30.52,;14.11,-29.75,;14.11,-28.22,;12.77,-27.44,;11.44,-28.22,;11.43,-29.76,;14.12,-32.84,;14.12,-34.38,;15.45,-32.06,;16.79,-32.83,;16.79,-34.37,;18.13,-35.13,;18.14,-36.67,;19.47,-37.42,;20.8,-36.65,;19.48,-38.96,;19.46,-34.37,;19.46,-32.83,;18.13,-32.04,;17.34,-33.37,;18.83,-33.77,;11.45,-32.83,;10.13,-32.06,;8.8,-32.83,;8.8,-34.37,;10.14,-35.13,;11.46,-34.36,)|
BDBM50419483 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCOCCc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-5.49,-33.45,;-5.48,-31.9,;-5.48,-30.36,;-4.14,-29.59,;-4.14,-28.05,;-5.48,-27.27,;-6.82,-28.05,;-6.82,-29.6,;-4.13,-32.68,;-4.13,-34.22,;-2.8,-31.89,;-1.45,-32.67,;-1.45,-34.22,;-.12,-34.97,;-.11,-36.51,;1.23,-37.27,;2.56,-36.5,;3.9,-37.26,;5.22,-36.48,;6.56,-37.24,;6.56,-38.78,;7.9,-39.54,;9.23,-38.76,;9.22,-37.22,;7.88,-36.46,;1.22,-34.22,;1.22,-32.67,;-.12,-31.88,;-.9,-33.21,;.58,-33.61,;-6.81,-32.67,;-8.13,-31.9,;-9.47,-32.67,;-9.47,-34.21,;-8.12,-34.98,;-6.8,-34.21,)|
BDBM50419484 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(12.44,-21.32,;12.45,-19.78,;12.45,-18.23,;13.78,-17.46,;13.78,-15.93,;12.45,-15.15,;11.11,-15.92,;11.1,-17.48,;13.79,-20.55,;13.8,-22.1,;15.13,-19.77,;16.47,-20.54,;16.47,-22.09,;17.81,-22.85,;17.85,-24.39,;19.21,-25.12,;20.52,-24.31,;21.87,-25.04,;23.18,-24.23,;24.53,-24.97,;25.84,-24.16,;25.79,-22.62,;27.1,-21.81,;24.43,-21.89,;23.13,-22.7,;19.14,-22.09,;19.14,-20.54,;17.81,-19.76,;17.02,-21.09,;18.51,-21.48,;11.21,-20.69,;9.73,-20.23,;8.84,-21.48,;9.75,-22.72,;11.21,-22.23,)|
BDBM50419485 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-6.76,-20.47,;-6.75,-18.93,;-6.75,-17.38,;-5.41,-16.61,;-5.42,-15.08,;-6.75,-14.3,;-8.09,-15.07,;-8.09,-16.62,;-5.41,-19.7,;-5.4,-21.25,;-4.07,-18.92,;-2.73,-19.69,;-2.73,-21.24,;-1.39,-22,;-1.42,-23.54,;-.1,-24.33,;1.24,-23.58,;2.56,-24.37,;3.91,-23.63,;5.22,-24.43,;6.57,-23.68,;6.59,-22.14,;7.94,-21.4,;5.27,-21.35,;3.93,-22.1,;-.06,-21.24,;-.06,-19.69,;-1.39,-18.91,;-2.18,-20.24,;-.69,-20.63,;-8.09,-19.68,;-9.41,-18.9,;-10.75,-19.65,;-10.76,-21.19,;-9.43,-21.97,;-8.1,-21.21,)|
BDBM50419486 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCOc3ccncc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(24.78,-10.22,;24.79,-8.68,;24.79,-7.13,;26.12,-6.37,;26.12,-4.83,;24.79,-4.05,;23.45,-4.83,;23.44,-6.38,;26.13,-9.45,;26.14,-11,;27.47,-8.67,;28.81,-9.45,;28.81,-10.99,;30.15,-11.75,;30.19,-13.29,;31.55,-14.02,;32.85,-13.21,;34.21,-13.93,;34.26,-15.46,;35.61,-16.18,;36.91,-15.37,;36.86,-13.83,;35.5,-13.12,;31.48,-10.99,;31.48,-9.45,;30.15,-8.66,;29.36,-9.99,;30.85,-10.39,;23.45,-9.44,;22.13,-8.65,;20.79,-9.41,;20.78,-10.95,;22.11,-11.73,;23.44,-10.97,)|
BDBM50419487 Cc1cccc(OCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@@](C)(N2CCCCC2)c2ccccc2)c1 |r,wU:20.22,wD:20.21,15.18,(19.6,-16.86,;19.55,-15.32,;20.85,-14.51,;20.8,-12.96,;19.44,-12.25,;18.15,-13.06,;16.79,-12.34,;15.49,-13.15,;14.13,-12.42,;14.09,-10.88,;15.42,-10.12,;15.42,-8.58,;14.09,-7.79,;13.3,-9.12,;14.79,-9.52,;12.75,-8.58,;12.75,-10.12,;11.41,-7.8,;10.07,-8.59,;10.07,-10.13,;8.73,-7.81,;8.72,-9.35,;8.72,-6.27,;10.06,-5.5,;10.06,-3.96,;8.72,-3.18,;7.38,-3.96,;7.38,-5.51,;7.39,-8.57,;6.06,-7.78,;4.73,-8.54,;4.71,-10.08,;6.05,-10.86,;7.38,-10.1,;18.2,-14.6,)|
BDBM50419488 Cc1ccc(OCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@@](C)(N2CCCCC2)c2ccccc2)cc1 |r,wU:19.21,wD:19.20,14.17,(6.31,-15.61,;4.95,-14.89,;3.64,-15.7,;2.29,-14.98,;2.24,-13.45,;.89,-12.73,;-.42,-13.54,;-1.77,-12.81,;-1.82,-11.27,;-.48,-10.51,;-.48,-8.96,;-1.82,-8.18,;-2.6,-9.51,;-1.12,-9.9,;-3.15,-8.96,;-3.15,-10.51,;-4.5,-8.19,;-5.83,-8.97,;-5.83,-10.52,;-7.17,-8.2,;-7.19,-9.74,;-7.18,-6.65,;-5.84,-5.89,;-5.84,-4.35,;-7.18,-3.57,;-8.52,-4.35,;-8.52,-5.9,;-8.51,-8.96,;-9.84,-8.17,;-11.18,-8.93,;-11.2,-10.47,;-9.86,-11.25,;-8.52,-10.49,;3.54,-12.64,;4.89,-13.35,)|
BDBM50419489 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(43.19,1.76,;43.2,3.3,;43.2,4.84,;44.53,5.61,;44.53,7.15,;43.2,7.94,;41.86,7.15,;41.85,5.6,;44.54,2.52,;44.55,.98,;45.88,3.31,;47.22,2.53,;47.22,.99,;48.56,.23,;48.6,-1.31,;49.96,-2.04,;51.26,-1.23,;52.62,-1.95,;52.67,-3.49,;54.02,-4.21,;55.32,-3.39,;56.68,-4.11,;55.27,-1.85,;53.91,-1.14,;49.89,.99,;49.89,2.53,;48.56,3.32,;47.77,1.99,;49.26,1.59,;41.86,2.54,;40.54,3.33,;39.2,2.57,;39.19,1.03,;40.52,.25,;41.85,1.01,)|
BDBM50419490 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(9.51,2.28,;9.52,3.82,;9.52,5.36,;10.86,6.13,;10.86,7.68,;9.52,8.46,;8.18,7.68,;8.18,6.12,;10.87,3.04,;10.87,1.5,;12.2,3.83,;13.55,3.05,;13.55,1.51,;14.88,.75,;14.87,-.79,;16.19,-1.57,;17.53,-.81,;18.86,-1.59,;18.85,-3.12,;20.17,-3.89,;21.5,-3.13,;21.5,-1.59,;20.18,-.82,;16.22,1.51,;16.22,3.05,;14.88,3.84,;14.1,2.51,;15.58,2.11,;8.19,3.06,;6.86,3.85,;5.52,3.09,;5.51,1.55,;6.84,.77,;8.18,1.53,)|
BDBM50419491 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(27.45,-44.75,;27.46,-43.2,;27.46,-41.66,;28.8,-40.89,;28.79,-39.35,;27.46,-38.57,;26.12,-39.35,;26.11,-40.9,;28.8,-43.98,;28.81,-45.52,;30.14,-43.2,;31.48,-43.97,;31.48,-45.52,;32.82,-46.28,;32.87,-47.82,;34.22,-48.55,;35.53,-47.74,;36.89,-48.46,;38.19,-47.64,;39.55,-48.37,;40.85,-47.56,;40.8,-46.02,;39.43,-45.29,;38.13,-46.11,;34.16,-45.52,;34.16,-43.97,;32.82,-43.18,;32.04,-44.51,;33.52,-44.91,;26.13,-43.98,;24.8,-43.22,;23.47,-43.99,;23.48,-45.53,;24.82,-46.29,;26.15,-45.51,)|
BDBM50419492 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(11.38,-45.15,;11.39,-43.61,;11.38,-42.06,;12.72,-41.3,;12.72,-39.76,;11.38,-38.98,;10.04,-39.76,;10.04,-41.31,;12.73,-44.38,;12.73,-45.93,;14.06,-43.6,;15.4,-44.37,;15.4,-45.92,;16.74,-46.68,;16.78,-48.21,;18.14,-48.94,;19.45,-48.14,;20.8,-48.86,;20.8,-50.4,;22.13,-51.17,;23.46,-50.41,;24.92,-50.89,;25.84,-49.65,;24.94,-48.4,;23.47,-48.87,;22.13,-48.09,;18.07,-45.92,;18.07,-44.37,;16.74,-43.59,;15.96,-44.92,;17.44,-45.31,;10.06,-44.38,;8.73,-43.62,;7.4,-44.39,;7.41,-45.93,;8.75,-46.69,;10.07,-45.92,)|
BDBM50419493 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-8.09,-43.98,;-8.08,-42.44,;-8.08,-40.89,;-6.75,-40.12,;-6.75,-38.58,;-8.09,-37.8,;-9.43,-38.58,;-9.43,-40.13,;-6.74,-43.21,;-6.73,-44.76,;-5.4,-42.43,;-4.06,-43.2,;-4.06,-44.75,;-2.72,-45.51,;-2.68,-47.05,;-1.32,-47.78,;-.01,-46.97,;1.34,-47.7,;.87,-49.17,;2.13,-50.06,;2.3,-51.59,;3.71,-52.2,;4.95,-51.28,;4.77,-49.75,;3.36,-49.14,;2.87,-47.69,;-1.38,-44.75,;-1.38,-43.2,;-2.72,-42.42,;-3.5,-43.75,;-2.02,-44.14,;-9.41,-43.21,;-10.74,-42.45,;-12.07,-43.22,;-12.06,-44.76,;-10.71,-45.53,;-9.39,-44.75,)|
BDBM50419494 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-1.16,-4.27,;-1.15,-2.72,;-1.16,-1.18,;.18,-.41,;.18,1.13,;-1.16,1.91,;-2.5,1.13,;-2.5,-.42,;.19,-3.5,;.2,-5.05,;1.53,-2.72,;2.88,-3.49,;2.88,-5.04,;4.21,-5.8,;4.26,-7.34,;5.61,-8.07,;6.92,-7.26,;8.28,-7.99,;9.52,-7.08,;10.77,-7.99,;12.26,-7.67,;13.28,-8.81,;12.81,-10.27,;11.31,-10.58,;10.29,-9.44,;8.75,-9.45,;5.55,-5.04,;5.55,-3.49,;4.21,-2.7,;3.43,-4.03,;4.91,-4.43,;-2.48,-3.5,;-3.81,-2.73,;-5.14,-3.51,;-5.13,-5.05,;-3.79,-5.81,;-2.46,-5.03,)|
BDBM50419495 Cc1ccc(CCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@@](C)(N2CCCCC2)c2ccccc2)cn1 |r,wU:19.21,wD:19.20,14.17,(6.96,-38.62,;5.6,-37.89,;5.55,-36.34,;4.2,-35.62,;2.9,-36.43,;1.54,-35.7,;.23,-36.51,;-1.12,-35.78,;-1.17,-34.24,;.17,-33.48,;.17,-31.94,;-1.17,-31.15,;-1.95,-32.48,;-.47,-32.88,;-2.5,-31.94,;-2.5,-33.48,;-3.85,-31.16,;-5.18,-31.94,;-5.18,-33.49,;-6.53,-31.17,;-6.54,-32.71,;-6.53,-29.62,;-5.2,-28.85,;-5.2,-27.31,;-6.54,-26.53,;-7.88,-27.31,;-7.88,-28.86,;-7.86,-31.95,;-9.19,-31.18,;-10.52,-31.96,;-10.51,-33.5,;-9.16,-34.26,;-7.84,-33.48,;2.94,-37.97,;4.29,-38.7,)|
BDBM50419496 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3cccnc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(27.34,-20.68,;27.35,-19.14,;27.34,-17.6,;28.68,-16.83,;28.68,-15.29,;27.34,-14.51,;26,-15.29,;26,-16.84,;28.69,-19.91,;28.69,-21.46,;30.03,-19.13,;31.37,-19.91,;31.37,-21.45,;32.7,-22.21,;32.75,-23.75,;34.1,-24.48,;35.41,-23.67,;36.77,-24.4,;38.07,-23.59,;39.42,-24.31,;39.47,-25.86,;38.16,-26.67,;36.81,-25.94,;34.04,-21.45,;34.04,-19.91,;32.7,-19.12,;31.92,-20.45,;33.4,-20.85,;26.02,-19.92,;24.69,-19.15,;23.36,-19.93,;23.37,-21.47,;24.71,-22.23,;26.03,-21.45,)|
BDBM50419497 Cc1cc(CCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@@](C)(N2CCCCC2)c2ccccc2)cc(C)n1 |r,wU:18.20,wD:18.19,13.16,(22.09,-28.47,;22.04,-26.93,;20.69,-26.2,;20.65,-24.67,;19.29,-23.93,;17.98,-24.74,;16.63,-24.01,;16.58,-22.47,;17.92,-21.71,;17.92,-20.17,;16.58,-19.38,;15.8,-20.71,;17.28,-21.11,;15.24,-20.17,;15.24,-21.71,;13.9,-19.39,;12.56,-20.17,;12.57,-21.72,;11.22,-19.4,;11.21,-20.94,;11.21,-17.85,;12.55,-17.08,;12.55,-15.54,;11.21,-14.77,;9.87,-15.54,;9.87,-17.1,;9.89,-20.18,;8.56,-19.41,;7.23,-20.19,;7.23,-21.73,;8.58,-22.49,;9.9,-21.71,;21.95,-23.85,;23.3,-24.58,;24.61,-23.76,;23.35,-26.12,)|
BDBM50419498 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(24.92,-9.35,;24.93,-7.81,;24.92,-6.26,;26.26,-5.49,;26.26,-3.95,;24.93,-3.18,;23.58,-3.95,;23.58,-5.51,;26.27,-8.58,;26.28,-10.13,;27.61,-7.8,;28.95,-8.58,;28.95,-10.12,;30.29,-10.88,;30.34,-12.42,;31.69,-13.15,;33,-12.34,;34.36,-13.07,;34.4,-14.61,;35.75,-15.34,;37.06,-14.53,;37.01,-12.99,;35.66,-12.26,;31.63,-10.12,;31.63,-8.58,;30.29,-7.79,;29.51,-9.12,;30.99,-9.52,;23.67,-8.69,;22.22,-8.19,;21.29,-9.42,;22.17,-10.68,;23.64,-10.24,)|
BDBM50419499 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCC3CCCCC3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(27.17,1.58,;27.18,3.12,;27.18,4.67,;28.52,5.44,;28.52,6.98,;27.18,7.76,;25.84,6.98,;25.84,5.43,;28.52,2.35,;28.53,.8,;29.86,3.13,;31.2,2.36,;31.2,.81,;32.54,.05,;32.59,-1.49,;33.94,-2.22,;35.25,-1.41,;36.6,-2.15,;37.91,-1.35,;37.87,.19,;36.51,.93,;35.2,.12,;33.88,.81,;33.88,2.36,;32.54,3.14,;31.76,1.81,;33.24,1.41,;25.93,2.23,;24.47,2.72,;23.55,1.49,;24.44,.23,;25.91,.69,)|
BDBM50419500 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3c[nH]c4ccccc34)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(11.32,1.41,;11.33,2.95,;11.33,4.5,;12.68,5.27,;12.67,6.81,;11.34,7.58,;10,6.81,;9.99,5.26,;12.68,2.18,;12.68,.63,;14.01,2.96,;15.36,2.18,;15.36,.64,;16.69,-.12,;16.74,-1.66,;18.09,-2.39,;19.43,-1.62,;20.68,-2.51,;21.91,-1.6,;21.43,-.14,;22.18,1.2,;21.4,2.53,;19.86,2.51,;19.11,1.17,;19.89,-.15,;18.03,.64,;18.03,2.18,;16.69,2.97,;15.91,1.64,;17.39,1.24,;9.99,2.19,;8.67,2.98,;7.33,2.22,;7.32,.68,;8.65,-.1,;9.99,.66,)|
BDBM50419501 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCC3=CC4CCOC4C=C3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,c:25,t:17,(45.85,-43.25,;45.86,-41.71,;45.85,-40.16,;47.19,-39.39,;47.19,-37.85,;45.85,-37.08,;44.51,-37.85,;44.51,-39.4,;47.2,-42.48,;47.2,-44.03,;48.54,-41.7,;49.88,-42.47,;49.88,-44.02,;51.22,-44.78,;51.26,-46.32,;52.62,-47.05,;53.95,-46.28,;55.28,-47.05,;56.61,-46.28,;58.07,-46.75,;58.98,-45.51,;58.07,-44.27,;56.61,-44.74,;55.28,-43.97,;53.95,-44.74,;52.55,-44.02,;52.55,-42.47,;51.22,-41.69,;50.43,-43.02,;51.92,-43.41,;44.52,-42.46,;43.19,-41.68,;41.85,-42.44,;41.84,-43.98,;43.18,-44.76,;44.51,-44,)|
BDBM50419502 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3cccnc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(30.06,-41.49,;30.07,-39.95,;30.06,-38.4,;31.4,-37.63,;31.4,-36.09,;30.06,-35.32,;28.72,-36.09,;28.72,-37.64,;31.41,-40.72,;31.41,-42.27,;32.75,-39.94,;34.09,-40.71,;34.09,-42.26,;35.43,-43.02,;35.47,-44.56,;36.83,-45.29,;38.16,-44.52,;38.15,-42.98,;39.48,-42.21,;40.82,-42.98,;40.82,-44.52,;39.49,-45.29,;36.76,-42.26,;36.76,-40.71,;35.43,-39.93,;34.64,-41.26,;36.13,-41.65,;28.73,-40.7,;27.41,-39.92,;26.07,-40.68,;26.05,-42.22,;27.39,-43,;28.72,-42.23,)|
BDBM50419503 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccc4ccccc4c3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(10.47,-40.88,;10.48,-39.34,;10.47,-37.79,;11.81,-37.02,;11.81,-35.48,;10.47,-34.7,;9.13,-35.48,;9.13,-37.03,;11.82,-40.11,;11.83,-41.66,;13.16,-39.33,;14.51,-40.1,;14.51,-41.65,;15.84,-42.41,;15.89,-43.95,;17.24,-44.68,;18.58,-43.91,;18.57,-42.38,;19.89,-41.6,;21.24,-42.37,;22.56,-41.6,;23.89,-42.37,;23.9,-43.91,;22.56,-44.68,;21.24,-43.91,;19.91,-44.68,;17.18,-41.65,;17.18,-40.1,;15.84,-39.32,;15.06,-40.65,;16.54,-41.04,;9.14,-40.09,;7.81,-39.31,;6.48,-40.07,;6.46,-41.61,;7.8,-42.39,;9.13,-41.63,)|
BDBM50419504 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3cccc(Br)c3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(28.27,-31.58,;28.28,-30.04,;28.28,-28.49,;29.62,-27.73,;29.62,-26.19,;28.28,-25.41,;26.94,-26.19,;26.94,-27.74,;29.63,-30.81,;29.63,-32.36,;30.96,-30.03,;32.31,-30.81,;32.31,-32.35,;33.64,-33.11,;33.69,-34.65,;35.04,-35.38,;36.35,-34.57,;36.3,-33.04,;37.6,-32.23,;38.96,-32.96,;39.01,-34.5,;40.36,-35.23,;37.7,-35.31,;34.98,-32.35,;34.98,-30.81,;33.64,-30.02,;32.86,-31.35,;34.34,-31.75,;26.94,-30.8,;25.62,-30.01,;24.28,-30.77,;24.27,-32.31,;25.6,-33.09,;26.94,-32.33,)|
BDBM50419505 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccc(F)cc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(42.03,-22.57,;42.04,-21.03,;42.04,-19.49,;43.38,-18.72,;43.38,-17.18,;42.04,-16.4,;40.7,-17.18,;40.7,-18.73,;43.39,-21.81,;43.39,-23.35,;44.72,-21.02,;46.07,-21.8,;46.07,-23.34,;47.4,-24.1,;47.45,-25.64,;48.8,-26.37,;50.11,-25.56,;51.46,-26.3,;52.77,-25.49,;52.72,-23.95,;54.03,-23.14,;51.36,-23.22,;50.06,-24.03,;48.74,-23.34,;48.74,-21.8,;47.4,-21.01,;46.62,-22.34,;48.1,-22.74,;40.7,-21.79,;39.38,-21,;38.04,-21.76,;38.03,-23.3,;39.36,-24.08,;40.69,-23.32,)|
BDBM50419506 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCc3ccccc3F)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(38.09,-9.95,;38.1,-8.41,;38.1,-6.86,;39.44,-6.1,;39.43,-4.56,;38.1,-3.78,;36.76,-4.56,;36.75,-6.11,;39.44,-9.18,;39.45,-10.73,;40.78,-8.4,;42.12,-9.18,;42.12,-10.72,;43.46,-11.48,;43.5,-13.02,;44.86,-13.75,;46.17,-12.94,;46.11,-11.41,;47.41,-10.6,;48.78,-11.33,;48.82,-12.87,;47.51,-13.68,;47.55,-15.21,;44.79,-10.72,;44.79,-9.18,;43.46,-8.39,;42.67,-9.72,;44.16,-10.12,;36.76,-9.17,;35.44,-8.38,;34.1,-9.14,;34.09,-10.68,;35.42,-11.46,;36.75,-10.7,)|
BDBM50419507 CC(C)=CCC[N+]12CCC(CC1)[C@H](C2)OC(=O)[C@@](C)(N1CCCCC1)c1ccccc1 |r,wU:17.19,wD:17.18,12.15,(3.92,-13.41,;2.61,-14.22,;2.65,-15.76,;1.25,-13.49,;-.05,-14.3,;-1.41,-13.57,;-1.45,-12.03,;-.12,-11.27,;-.12,-9.73,;-1.45,-8.94,;-2.24,-10.27,;-.75,-10.67,;-2.79,-9.73,;-2.79,-11.27,;-4.13,-8.95,;-5.47,-9.73,;-5.46,-11.28,;-6.81,-8.96,;-6.82,-10.5,;-6.82,-7.42,;-5.48,-6.64,;-5.48,-5.1,;-6.82,-4.33,;-8.16,-5.1,;-8.16,-6.65,;-8.15,-9.72,;-9.47,-8.93,;-10.81,-9.69,;-10.83,-11.23,;-9.49,-12.01,;-8.16,-11.25,)|
BDBM50419508 CCCC[N+]12CCC(CC1)[C@H](C2)OC(=O)[C@@](C)(N1CCCCC1)c1ccccc1 |r,wU:15.17,wD:10.13,15.16,(29.06,-1.69,;27.71,-.96,;26.4,-1.77,;25.05,-1.04,;25,.5,;26.34,1.26,;26.34,2.8,;25,3.59,;24.22,2.26,;25.7,1.86,;23.67,2.8,;23.67,1.26,;22.33,3.57,;20.99,2.79,;21,1.25,;19.65,3.57,;19.64,2.03,;19.65,5.11,;20.99,5.88,;20.99,7.42,;19.65,8.2,;18.32,7.42,;18.31,5.87,;18.31,2.81,;16.99,3.6,;15.65,2.84,;15.64,1.3,;16.97,.52,;18.3,1.28,)|
BDBM50419509 CCC(CC)[N+]12CCC(CC1)[C@H](C2)OC(=O)[C@@](C)(N1CCCCC1)c1ccccc1 |r,wU:16.18,wD:16.17,11.14,(9.66,-2.39,;11.02,-3.12,;12.32,-2.31,;13.68,-3.04,;14.99,-2.23,;12.28,-.78,;13.61,-.02,;13.61,1.53,;12.28,2.31,;11.5,.99,;12.98,.59,;10.94,1.53,;10.94,-.02,;9.6,2.3,;8.26,1.52,;8.27,-.02,;6.92,2.29,;6.91,.75,;6.92,3.84,;8.26,4.61,;8.26,6.15,;6.93,6.93,;5.59,6.15,;5.58,4.6,;5.58,1.54,;4.26,2.32,;2.92,1.57,;2.91,.03,;4.24,-.75,;5.58,.01,)|
BDBM50419510 CC(C)[N+]12CCC(CC1)[C@H](C2)OC(=O)[C@@](C)(N1CCCCC1)c1ccccc1 |r,wU:14.16,wD:9.12,14.15,(-2.78,-2.4,;-1.48,-1.59,;-.12,-2.32,;-1.52,-.05,;-.19,.71,;-.19,2.25,;-1.52,3.03,;-2.3,1.71,;-.82,1.31,;-2.86,2.25,;-2.86,.71,;-4.2,3.02,;-5.53,2.24,;-5.53,.7,;-6.87,3.01,;-6.88,1.47,;-6.88,4.56,;-5.54,5.34,;-5.54,6.87,;-6.87,7.65,;-8.21,6.88,;-8.21,5.33,;-8.21,2.26,;-9.53,3.04,;-10.87,2.29,;-10.88,.75,;-9.55,-.03,;-8.22,.73,)|
BDBM50419469 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(Cc3cc(no3)-c3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:11.11,1.8,(9.92,-45.47,;9.93,-43.93,;9.93,-42.38,;11.27,-41.61,;11.27,-40.08,;9.93,-39.3,;8.59,-40.07,;8.59,-41.63,;11.27,-44.7,;11.28,-46.25,;12.61,-43.92,;13.96,-44.69,;13.96,-46.24,;15.29,-47,;15.3,-48.54,;16.64,-49.3,;18.1,-48.82,;19.01,-50.06,;18.11,-51.3,;16.65,-50.84,;20.55,-50.06,;21.32,-51.39,;22.86,-51.39,;23.62,-50.05,;22.85,-48.72,;21.31,-48.73,;16.63,-46.24,;16.63,-44.69,;15.29,-43.91,;14.51,-45.24,;15.99,-45.63,;8.6,-44.7,;7.15,-44.21,;6.23,-45.44,;7.12,-46.7,;8.59,-46.24,)|
BDBM50419470 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(Cc3nc(no3)-c3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-5.9,-46.24,;-5.89,-44.7,;-5.9,-43.15,;-4.56,-42.38,;-4.56,-40.85,;-5.9,-40.07,;-7.24,-40.84,;-7.24,-42.4,;-4.55,-45.47,;-4.55,-47.02,;-3.21,-44.69,;-1.87,-45.46,;-1.87,-47.01,;-.54,-47.77,;-.53,-49.31,;.81,-50.07,;2.28,-49.59,;3.18,-50.83,;2.28,-52.07,;.82,-51.6,;4.72,-50.82,;5.49,-52.16,;7.03,-52.16,;7.8,-50.82,;7.02,-49.49,;5.48,-49.5,;.8,-47.01,;.8,-45.46,;-.54,-44.68,;-1.32,-46.01,;.16,-46.4,;-7.23,-45.47,;-8.55,-44.69,;-9.88,-45.46,;-9.89,-47,;-8.54,-47.77,;-7.22,-47,)|
BDBM50419471 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(Cc3cc(on3)-c3ccccc3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(23.03,-34.84,;23.05,-33.3,;23.04,-31.76,;24.38,-30.99,;24.38,-29.45,;23.04,-28.67,;21.7,-29.45,;21.7,-31,;24.39,-34.07,;24.39,-35.62,;25.72,-33.29,;27.07,-34.07,;27.07,-35.61,;28.4,-36.37,;28.41,-37.91,;29.75,-38.67,;31.22,-38.19,;32.12,-39.43,;31.22,-40.67,;29.76,-40.21,;33.66,-39.43,;34.43,-40.76,;35.97,-40.76,;36.73,-39.43,;35.95,-38.09,;34.42,-38.1,;29.74,-35.61,;29.74,-34.07,;28.4,-33.28,;27.62,-34.61,;29.1,-35.01,;21.71,-34.07,;20.38,-33.3,;19.05,-34.07,;19.05,-35.6,;20.39,-36.37,;21.72,-35.6,)|
BDBM50419473 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:11.11,1.31,(23.99,-24.2,;24,-22.66,;24,-21.12,;25.34,-20.35,;25.33,-18.81,;24,-18.04,;22.66,-18.81,;22.66,-20.36,;25.34,-23.43,;25.35,-24.98,;26.68,-22.65,;28.02,-23.43,;28.02,-24.97,;29.36,-25.73,;29.37,-27.27,;30.7,-28.03,;30.71,-29.56,;32.03,-27.25,;33.37,-28.01,;34.82,-27.53,;35.73,-28.77,;34.83,-30.01,;33.37,-29.55,;30.69,-24.97,;30.69,-23.43,;29.36,-22.64,;28.57,-23.97,;30.06,-24.37,;22.67,-23.43,;21.22,-22.94,;20.3,-24.18,;21.19,-25.43,;22.66,-24.97,)|
BDBM50419474 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:11.11,1.31,(9,-23.29,;9.01,-21.75,;9,-20.2,;10.34,-19.43,;10.34,-17.89,;9,-17.12,;7.66,-17.89,;7.66,-19.44,;10.35,-22.52,;10.36,-24.07,;11.69,-21.74,;13.03,-22.51,;13.03,-24.06,;14.37,-24.82,;14.38,-26.36,;15.72,-27.12,;15.73,-28.66,;17.04,-26.34,;18.38,-27.1,;19.84,-26.62,;20.75,-27.86,;19.85,-29.11,;18.39,-28.64,;15.7,-24.06,;15.7,-22.51,;14.37,-21.73,;13.58,-23.06,;15.07,-23.45,;7.68,-22.52,;6.35,-21.75,;5.02,-22.51,;5.02,-24.05,;6.36,-24.82,;7.69,-24.05,)|
BDBM50419476 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccnn3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(29.37,-11.65,;29.38,-10.1,;29.37,-8.56,;30.71,-7.79,;30.71,-6.25,;29.37,-5.48,;28.03,-6.25,;28.03,-7.8,;30.72,-10.88,;30.72,-12.42,;32.06,-10.1,;33.4,-10.87,;33.4,-12.42,;34.73,-13.17,;34.74,-14.71,;36.08,-15.47,;36.09,-17.01,;37.41,-14.7,;38.75,-15.46,;38.75,-16.99,;40.08,-17.75,;41.41,-16.98,;41.4,-15.43,;40.06,-14.68,;36.07,-12.42,;36.07,-10.87,;34.73,-10.08,;33.95,-11.41,;35.44,-11.81,;28.05,-10.87,;26.72,-10.1,;25.39,-10.87,;25.39,-12.41,;26.73,-13.18,;28.06,-12.41,)|
BDBM50419477 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccn3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(-5.78,-11.14,;-5.77,-9.6,;-5.77,-8.05,;-4.43,-7.28,;-4.44,-5.75,;-5.77,-4.97,;-7.11,-5.74,;-7.12,-7.29,;-4.43,-10.37,;-4.42,-11.92,;-3.09,-9.59,;-1.75,-10.36,;-1.75,-11.91,;-.41,-12.67,;-.4,-14.21,;.93,-14.97,;.94,-16.5,;2.26,-14.19,;3.6,-14.95,;3.6,-16.49,;4.94,-17.25,;6.27,-16.47,;6.25,-14.92,;4.91,-14.17,;.92,-11.91,;.92,-10.36,;-.41,-9.58,;-1.2,-10.91,;.29,-11.3,;-7.1,-10.37,;-8.43,-9.6,;-9.76,-10.36,;-9.76,-11.9,;-8.42,-12.67,;-7.09,-11.9,)|
BDBM50419478 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(43.88,2.13,;43.89,3.67,;43.89,5.22,;45.23,5.98,;45.23,7.53,;43.89,8.31,;42.55,7.53,;42.55,5.97,;45.24,2.9,;45.24,1.35,;46.57,3.68,;47.92,2.91,;47.92,1.36,;49.25,.6,;49.26,-.94,;50.6,-1.7,;50.61,-3.24,;51.93,-.92,;53.26,-1.68,;53.27,-3.22,;54.6,-3.98,;55.93,-3.2,;55.92,-1.65,;57.24,-.87,;54.58,-.9,;50.59,1.36,;50.59,2.91,;49.25,3.69,;48.47,2.36,;49.95,1.97,;42.65,2.76,;41.2,3.23,;40.3,1.99,;41.21,.75,;42.67,1.23,)|
BDBM50419479 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)c1ccccc1 |r,wU:1.0,wD:1.8,11.11,(26.17,1.93,;26.18,3.47,;26.18,5.02,;27.52,5.78,;27.52,7.32,;26.18,8.11,;24.84,7.32,;24.84,5.77,;27.53,2.7,;27.53,1.15,;28.86,3.48,;30.21,2.7,;30.21,1.16,;31.54,.4,;31.55,-1.14,;32.89,-1.9,;32.9,-3.44,;34.22,-1.12,;35.55,-1.88,;35.56,-3.42,;36.89,-4.18,;38.22,-3.4,;38.21,-1.86,;39.53,-1.07,;36.87,-1.1,;32.88,1.16,;32.88,2.7,;31.54,3.49,;30.76,2.16,;32.24,1.76,;24.85,2.7,;23.53,3.47,;22.2,2.7,;22.19,1.16,;23.54,.39,;24.86,1.17,)|
BDBM50419480 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.0,wD:1.8,11.11,(10.86,1.34,;10.87,2.89,;10.87,4.43,;12.2,5.2,;12.2,6.74,;10.87,7.53,;9.53,6.74,;9.52,5.19,;12.21,2.11,;12.22,.57,;13.55,2.89,;14.89,2.12,;14.89,.57,;16.23,-.18,;16.24,-1.72,;17.57,-2.48,;17.58,-4.02,;18.9,-1.71,;20.24,-2.47,;20.24,-4,;21.58,-4.76,;22.9,-3.98,;22.89,-2.44,;21.55,-1.69,;17.56,.57,;17.56,2.12,;16.23,2.91,;15.44,1.58,;16.93,1.18,;9.63,1.98,;8.17,2.45,;7.27,1.2,;8.18,-.04,;9.64,.44,)|
BDBM50419481 C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(N)=O)CCC1CC2)c1cccs1 |r,wU:1.0,wD:11.11,1.8,(27.7,-33.54,;27.71,-32,;27.7,-30.46,;29.04,-29.69,;29.04,-28.15,;27.7,-27.38,;26.37,-28.15,;26.36,-29.7,;29.05,-32.77,;29.05,-34.31,;30.38,-31.99,;31.72,-32.76,;31.72,-34.31,;33.06,-35.06,;33.07,-36.6,;34.4,-37.36,;35.73,-36.58,;34.41,-38.9,;34.39,-34.31,;34.39,-32.76,;33.06,-31.98,;32.27,-33.31,;33.76,-33.7,;26.48,-32.92,;25.02,-32.47,;24.13,-33.73,;25.05,-34.96,;26.51,-34.46,)|
BDBM50423967 Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
BDBM38243 C[C@@H](Cc1ccc(NC(=O)CCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM6387 CN(CCCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM103822 C[C@@H](Cc1cccc(CCC(=O)NCc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM6363 CN(CCCC(=O)Nc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM6382 C[C@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cccc(CC(=O)NCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1 |r|
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|
BDBM50019289 [Br-].C[N+]1(C)CCC[C@@H](C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 |r|
BDBM50019290 [Br-].C[N+]1(C)CCC[C@H](C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 |r|
BDBM50018019 Fc1ccc2c(noc2c1)C1CCN(CCCCNS(=O)(=O)c2cc3ccccc3s2)CC1
BDBM50084436 Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM50084437 COc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084439 COc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084440 O[C@@H](CNCc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1Cl)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084442 O[C@@H](CNCc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)c1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084425 COc1cc(ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM50084426 COc1cc(N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084428 Cc1cc(C(=O)NCCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084429 COc1cc(ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)NCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM50084443 O[C@@H](CNCc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
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,)|
BDBM50084422 COc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM50084423 O[C@@H](CNCCc1cccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084421 COc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084431 O[C@@H](CNC[C@H]1CC[C@@H](CC1)NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:5.4,wD:1.0,8.11,(.27,-3.7,;1.33,-3.08,;2.67,-3.85,;2.67,-5.39,;4.01,-6.16,;4.01,-7.7,;5.35,-8.47,;5.35,-10.01,;4.01,-10.78,;2.68,-10.01,;2.68,-8.47,;4.01,-12.32,;5.35,-13.09,;6.42,-12.47,;5.35,-14.63,;6.69,-15.4,;6.69,-16.94,;8.03,-17.71,;8.03,-19.25,;6.69,-20.02,;5.36,-19.25,;5.36,-17.71,;6.69,-21.56,;5.35,-22.33,;4.29,-21.71,;5.35,-23.87,;4.02,-24.64,;2.68,-23.86,;1.35,-24.63,;1.34,-26.17,;2.67,-26.94,;4.01,-26.18,;5.34,-26.95,;6.68,-26.19,;8.01,-26.96,;8,-28.5,;6.66,-29.27,;5.33,-28.49,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;1.33,2.77,;,.77,;-1.33,1.54,;-2.68,.77,;-3.75,1.39,;-2.68,-.77,;-1.33,-1.54,;,-.77,)|
BDBM50084432 O[C@@H](CNCCCCCNC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084433 COc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084434 COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1C |r|
BDBM50084435 Cc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
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,)|
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,)|
BDBM50066869 [Br-].OC(C(=O)N[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wU:6.4,(14.66,-2.25,;2.05,-3.79,;.82,-3.79,;1.6,-2.46,;2.83,-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,;-.72,-3.78,;-1.61,-5.02,;-3.07,-4.54,;-3.06,-3,;-1.6,-2.53,;1.58,-5.13,;3.1,-5.28,;3.41,-6.78,;2.08,-7.55,;.94,-6.51,)|
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,)|
BDBM50066868 OC(C(=O)N[C@@H]1CN2CCC1CC2)(c1cccs1)c1cccs1 |r,wU: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,)|
BDBM50084424 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C |r|
BDBM50084427 CN(CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)C(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r|
BDBM50084430 O[C@@H](CNCc1ccc(cc1)C(=O)NCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50084438 COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1Cl |r|
BDBM50084441 COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM50030196 CCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
BDBM50030221 CN1CCC=C(C1)c1nsnc1OCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1 |c:4|
BDBM50030222 CN1CCC=C(C1)c1nsnc1OCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1 |c:4|
BDBM50030223 CN1CCC=C(C1)c1nsnc1OCCCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1 |c:4|
BDBM50030224 CN1CCC=C(C1)c1nsnc1OCCCCCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1 |c:4|
BDBM50030225 CN1CCC=C(C1)c1nsnc1OCCCCCCCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1 |c:4|
BDBM50030242 CN1CCC=C(C1)c1nsnc1OCCCCCCCCCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1 |c:4|
BDBM50030243 OCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
BDBM50030245 OCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
BDBM50030246 OCCCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
BDBM50030247 OCCCCCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
BDBM50030248 OCCCCCCCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
BDBM50030249 OCCCCCCCCCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
BDBM50030251 O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc34)CC2)CC1
BDBM50048349 [I-].C[C@H]1OCCO[C@@H]1C[N+](C)(C)C |r|
BDBM50023229 CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2[nH]ncc2c1
BDBM50023230 CCN(Cc1ccccc1)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2OCCOc2c1
BDBM221906 CN(CCC(=O)Nc1cc(F)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1F)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:15.15,35.41,wD:32.34,(4.61,5.39,;4.61,3.85,;3.27,3.08,;1.94,3.85,;.61,3.08,;.61,1.54,;-.73,3.85,;-2.06,3.08,;-2.06,1.54,;-3.39,.77,;-3.39,-.77,;-4.73,1.54,;-6.06,.77,;-7.39,1.54,;-8.73,.77,;-10.06,1.54,;-10.06,3.08,;-11.4,.77,;-12.73,1.54,;-14.06,.77,;-14.06,-.77,;-15.4,-1.54,;-12.73,-1.54,;-12.73,-3.08,;-11.4,-3.85,;-11.4,-5.39,;-10.06,-3.08,;-10.06,-1.54,;-11.4,-.77,;-4.73,3.08,;-3.39,3.85,;-3.39,5.39,;5.94,3.08,;5.94,1.54,;7.28,.77,;8.61,1.54,;8.61,3.08,;7.28,3.85,;9.94,.77,;11.28,1.54,;11.28,3.08,;12.61,.77,;13.94,,;13.38,2.1,;12.9,3.57,;14.15,4.47,;15.4,3.57,;14.92,2.1,;11.84,-.56,;10.38,-1.04,;10.38,-2.58,;11.84,-3.06,;12.75,-1.81,)|
BDBM221907 COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,15.18,wD:12.11,(-4.06,3.86,;-2.73,3.09,;-2.73,1.55,;-1.39,.78,;-1.39,-.76,;-.06,-1.53,;1.27,-.76,;1.27,.78,;2.61,-1.53,;3.94,-.76,;5.28,-1.53,;5.28,-3.07,;6.61,-.76,;7.94,-1.53,;9.28,-.76,;9.28,.78,;7.94,1.55,;6.61,.78,;10.61,1.55,;11.94,.78,;11.94,-.76,;13.28,1.55,;14.61,2.32,;14.05,.22,;13.57,-1.25,;14.82,-2.15,;16.06,-1.25,;15.59,.22,;12.51,2.89,;13.41,4.13,;12.51,5.38,;11.04,4.9,;11.04,3.36,;-2.73,-1.53,;-2.73,-3.07,;-4.06,-.76,;-4.06,.78,;-5.39,1.55,;-6.73,.78,;-8.06,1.55,;-9.39,.78,;-10.73,1.55,;-10.73,3.09,;-12.06,.78,;-13.4,1.55,;-14.73,.78,;-14.73,-.76,;-16.06,-1.53,;-13.4,-1.53,;-13.4,-3.07,;-12.06,-3.84,;-12.06,-5.38,;-10.73,-3.07,;-10.73,-1.53,;-12.06,-.76,)|
BDBM221908 COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C#N |r,wU:40.44,16.19,wD:13.12,(-5.39,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;-.06,-.76,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;5.28,-.76,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,;-4.06,3.09,;-4.06,4.63,)|
BDBM221898 CN(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:13.13,30.35,(5.28,4.23,;5.28,2.69,;3.94,1.93,;2.61,2.69,;1.27,1.93,;-.06,2.69,;-1.39,1.93,;-2.73,2.69,;-4.06,1.93,;-5.39,2.69,;-6.73,1.93,;-8.06,2.69,;-9.39,1.93,;-10.73,2.69,;-10.73,4.23,;-12.06,1.93,;-13.4,2.69,;-14.73,1.93,;-14.73,.38,;-16.06,-.38,;-13.4,-.38,;-13.4,-1.93,;-12.06,-2.69,;-12.06,-4.23,;-10.73,-1.93,;-10.73,-.38,;-12.06,.38,;6.61,1.93,;6.61,.38,;7.94,-.38,;9.28,.38,;9.28,1.93,;7.94,2.69,;10.61,-.38,;11.94,.38,;11.94,1.93,;13.28,-.38,;14.61,-1.15,;12.51,-1.72,;10.97,-1.72,;10.49,-3.18,;11.74,-4.09,;12.98,-3.18,;14.05,.95,;15.59,.95,;16.06,2.41,;14.82,3.32,;13.57,2.41,)|
BDBM221899 CN(CCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:13.13,32.38,(4.61,3.07,;4.61,1.53,;3.27,.76,;1.94,1.53,;.61,.76,;-.73,1.53,;-2.06,.76,;-3.39,1.53,;-3.39,3.07,;-4.73,3.84,;-6.06,3.07,;-7.39,3.84,;-8.73,3.07,;-10.06,3.84,;-10.06,5.38,;-11.4,3.07,;-12.73,3.84,;-14.06,3.07,;-14.06,1.53,;-15.4,.76,;-12.73,.76,;-12.73,-.78,;-11.4,-1.55,;-11.4,-3.09,;-10.06,-.78,;-10.06,.76,;-11.4,1.53,;-2.06,3.84,;-.73,3.07,;5.94,.76,;5.94,-.78,;7.28,-1.55,;8.61,-.78,;8.61,.76,;7.28,1.53,;9.94,-1.55,;11.28,-.78,;11.28,.76,;12.61,-1.55,;13.94,-2.32,;13.38,-.22,;14.92,-.22,;15.4,1.25,;14.15,2.15,;12.9,1.25,;11.84,-2.89,;10.38,-3.36,;10.38,-4.9,;11.84,-5.38,;12.75,-4.13,)|
BDBM221912 COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,16.19,22.30,wD:13.12,22.23,(-5.85,-3.78,;-4.52,-3.01,;-4.52,-1.47,;-3.19,-.7,;-3.19,.84,;-1.85,1.61,;-.52,.84,;-.52,-.7,;.82,1.61,;2.15,.84,;3.48,1.61,;4.82,.84,;4.82,-.7,;6.15,1.61,;7.48,.84,;8.82,1.61,;8.82,3.15,;7.48,3.92,;6.15,3.15,;10.15,3.92,;11.49,3.15,;11.49,1.61,;12.82,3.92,;14.15,4.69,;12.05,5.26,;12.52,6.72,;11.28,7.63,;10.03,6.72,;10.51,5.26,;14.15,3.15,;14.15,1.61,;15.62,1.14,;16.52,2.38,;15.62,3.63,;-4.52,1.61,;-4.52,3.15,;-5.85,.84,;-5.85,-.7,;-7.19,-1.47,;-8.52,-.7,;-9.85,-1.47,;-11.19,-.7,;-11.19,.84,;-12.52,-1.47,;-13.85,-.7,;-15.19,-1.47,;-15.19,-3.01,;-16.52,-3.78,;-13.85,-3.78,;-13.85,-5.32,;-12.52,-6.09,;-12.52,-7.63,;-11.19,-5.32,;-11.19,-3.78,;-12.52,-3.01,)|
BDBM221900 COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-7.85,3.08,;-6.52,3.85,;-5.19,3.08,;-3.85,3.85,;-2.52,3.08,;-1.18,3.85,;.15,3.08,;.15,1.54,;1.48,3.85,;2.82,3.08,;4.15,3.85,;4.15,5.39,;5.48,3.08,;5.48,1.54,;6.82,.77,;8.15,1.54,;8.15,3.08,;6.82,3.85,;9.48,.77,;10.82,1.54,;10.82,3.08,;12.15,.77,;13.49,,;12.15,-.77,;10.91,-1.68,;11.38,-3.14,;12.92,-3.14,;13.4,-1.68,;13.49,1.54,;14.95,1.06,;15.86,2.31,;14.95,3.56,;13.49,3.08,;-2.52,1.54,;-1.18,.77,;-3.85,.77,;-5.19,1.54,;-6.52,.77,;-7.85,1.54,;-9.19,.77,;-10.52,1.54,;-10.52,3.08,;-11.85,.77,;-13.19,1.54,;-14.52,.77,;-14.52,-.77,;-15.86,-1.54,;-13.19,-1.54,;-13.19,-3.08,;-11.85,-3.85,;-11.85,-5.39,;-10.52,-3.08,;-10.52,-1.54,;-11.85,-.77,)|
BDBM50133679 CN(CCN1CCOCC1)CC(=O)c1c([nH]c2ccccc12)-c1ccccc1
BDBM221901 CN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1Cl)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:14.14,34.40,wD:31.33,(4.15,5.39,;4.15,3.85,;2.82,3.08,;1.48,3.85,;.15,3.08,;.15,1.54,;-1.18,3.85,;-2.52,3.08,;-2.52,1.54,;-3.85,.77,;-5.19,1.54,;-6.52,.77,;-7.85,1.54,;-9.19,.77,;-10.52,1.54,;-10.52,3.08,;-11.85,.77,;-13.19,1.54,;-14.52,.77,;-14.52,-.77,;-15.86,-1.54,;-13.19,-1.54,;-13.19,-3.08,;-11.85,-3.85,;-11.85,-5.39,;-10.52,-3.08,;-10.52,-1.54,;-11.85,-.77,;-5.19,3.08,;-3.85,3.85,;-3.85,5.39,;5.48,3.08,;5.48,1.54,;6.82,.77,;8.15,1.54,;8.15,3.08,;6.82,3.85,;9.48,.77,;10.82,1.54,;10.82,3.08,;12.15,.77,;13.49,,;12.15,-.77,;13.4,-1.68,;12.92,-3.14,;11.38,-3.14,;10.91,-1.68,;13.49,1.54,;14.95,1.06,;15.86,2.31,;14.95,3.56,;13.49,3.08,)|
BDBM221902 COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,13.12,wD:16.19,(-5.85,-3.32,;-4.52,-2.55,;-4.52,-1.01,;-3.19,-.24,;-3.19,1.3,;-1.85,2.07,;-.52,1.3,;-.52,-.24,;.82,2.07,;2.15,1.3,;3.48,2.07,;4.82,1.3,;4.82,-.24,;6.15,2.07,;6.15,3.61,;7.48,4.38,;8.82,3.61,;8.82,2.07,;7.48,1.3,;10.15,4.38,;11.49,3.61,;11.49,2.07,;12.82,4.38,;12.05,5.72,;13.59,3.05,;15.13,3.05,;15.6,1.58,;14.36,.68,;13.11,1.58,;14.15,5.15,;14.15,6.69,;15.62,7.17,;16.52,5.92,;15.62,4.68,;-4.52,2.07,;-4.52,3.61,;-5.85,1.3,;-5.85,-.24,;-7.19,-1.01,;-8.52,-.24,;-9.85,-1.01,;-11.19,-.24,;-11.19,1.3,;-12.52,-1.01,;-13.85,-.24,;-15.19,-1.01,;-15.19,-2.55,;-16.52,-3.32,;-13.85,-3.32,;-13.85,-4.86,;-12.52,-5.63,;-12.52,-7.17,;-11.19,-4.86,;-11.19,-3.32,;-12.52,-2.55,)|
BDBM221909 COc1cc(OCCCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-5.39,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;5.28,-.76,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-4.06,3.09,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,)|
BDBM221903 COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@](C)(CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,15.19,wD:12.11,15.15,(-4.73,-1.54,;-3.39,-.77,;-3.39,.77,;-2.06,1.54,;-2.06,3.08,;-.73,3.85,;.61,3.08,;.61,1.54,;1.94,3.85,;3.27,3.08,;4.61,3.85,;4.61,5.39,;5.94,3.08,;5.94,1.54,;7.28,.77,;8.61,1.54,;9.94,2.31,;8.61,3.08,;7.28,3.85,;9.94,.77,;11.28,1.54,;11.28,3.08,;12.61,.77,;13.94,,;13.38,2.1,;12.9,3.57,;14.15,4.47,;15.4,3.57,;14.92,2.1,;11.84,-.56,;10.38,-1.04,;10.38,-2.58,;11.84,-3.06,;12.75,-1.81,;-3.39,3.85,;-3.39,5.39,;-4.73,3.08,;-4.73,1.54,;-6.06,.77,;-7.39,1.54,;-8.73,.77,;-10.06,1.54,;-10.06,3.08,;-11.4,.77,;-12.73,1.54,;-14.06,.77,;-14.06,-.77,;-15.4,-1.54,;-12.73,-1.54,;-12.73,-3.08,;-11.4,-3.85,;-11.4,-5.39,;-10.06,-3.08,;-10.06,-1.54,;-11.4,-.77,)|
BDBM221904 COc1cc(NC(=O)CCCN[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-5.39,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;-.06,-.76,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-4.06,3.09,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,)|
BDBM221905 COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-2.06,-1.54,;-3.39,-.77,;-3.39,.77,;-2.06,1.54,;-2.06,3.08,;-.73,3.85,;.61,3.08,;.61,1.54,;1.94,3.85,;3.27,3.08,;4.61,3.85,;4.61,5.39,;5.94,3.08,;5.94,1.54,;7.28,.77,;8.61,1.54,;8.61,3.08,;7.28,3.85,;9.94,.77,;11.28,1.54,;11.28,3.08,;12.61,.77,;13.94,,;13.38,2.1,;12.9,3.57,;14.15,4.47,;15.4,3.57,;14.92,2.1,;11.84,-.56,;10.38,-1.04,;10.38,-2.58,;11.84,-3.06,;12.75,-1.81,;-3.39,3.85,;-3.39,5.39,;-4.73,3.08,;-4.73,1.54,;-6.06,.77,;-7.39,1.54,;-8.73,.77,;-10.06,1.54,;-10.06,3.08,;-11.4,.77,;-12.73,1.54,;-14.06,.77,;-14.06,-.77,;-15.4,-1.54,;-12.73,-1.54,;-12.73,-3.08,;-11.4,-3.85,;-11.4,-5.39,;-10.06,-3.08,;-10.06,-1.54,;-11.4,-.77,)|
BDBM221910 COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2NC(=O)COc12 |r,wU:41.45,16.19,wD:13.12,(-2.73,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;-.06,-.76,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;5.28,-.76,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-4.06,3.09,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,)|
BDBM221911 COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:42.46,16.19,22.22,wD:13.12,22.23,(-6.31,-3.88,;-4.98,-3.11,;-4.98,-1.57,;-3.64,-.8,;-3.64,.74,;-2.31,1.51,;-.98,.74,;-.98,-.8,;.36,1.51,;1.69,.74,;3.02,1.51,;4.36,.74,;4.36,-.8,;5.69,1.51,;7.03,.74,;8.36,1.51,;8.36,3.05,;7.03,3.82,;5.69,3.05,;9.69,3.82,;11.03,3.05,;11.03,1.51,;12.36,3.82,;13.13,2.49,;12.36,5.36,;13.61,6.27,;13.13,7.73,;11.59,7.73,;11.11,6.27,;13.9,3.82,;14.67,2.49,;16.21,2.49,;16.98,3.82,;16.21,5.15,;14.67,5.15,;-4.98,1.51,;-4.98,3.05,;-6.31,.74,;-6.31,-.8,;-7.64,-1.57,;-8.98,-.8,;-10.31,-1.57,;-11.65,-.8,;-11.65,.74,;-12.98,-1.57,;-14.31,-.8,;-15.65,-1.57,;-15.65,-3.11,;-16.98,-3.88,;-14.31,-3.88,;-14.31,-5.42,;-12.98,-6.19,;-12.98,-7.73,;-11.65,-5.42,;-11.65,-3.88,;-12.98,-3.11,)|
BDBM50133676 CN(CC(=O)N1CCOCC1)CC(=O)c1c([nH]c2ccccc12)-c1ccccc1
BDBM6440 CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cc(ccc1C)C(=O)Nc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r|
BDBM50133682 COc1ccc(cc1)-c1[nH]c2ccccc2c1C(=O)CN(C)CC(=O)N1CCOCC1
BDBM50133685 O=C(CN1CCCC(C1)C(=O)N1CCOCC1)c1c([nH]c2ccccc12)-c1ccccc1
BDBM50129143 COc1ccc(CCOC(=O)C2(CCN(C)CC2)c2ccccc2)cc1OC
BDBM50129179 COc1ccc(CCOC(=O)C2(CCN(C)CC2)c2ccccc2)cc1
BDBM50129190 COc1ccc(CCNC(=O)C2(CCN(C)CC2)c2ccccc2)cc1OC
BDBM50129247 COc1ccc(CCNC(=O)C2(CCN(C)CC2)c2ccccc2)cc1
BDBM50129249 COc1ccc(CCC(=O)OCC2(CCN(C)CC2)c2ccccc2)cc1
BDBM50129250 COc1ccc(CCC(=O)NCC2(CCN(C)CC2)c2ccccc2)cc1OC
BDBM50129251 COc1ccc(CCC(=O)NCC2(CCN(C)CC2)c2ccccc2)cc1
BDBM50129252 COc1ccc(CCNC(=O)OCC2(CCN(C)CC2)c2ccccc2)cc1OC
BDBM50129257 COc1ccc(CCOC(=O)NCC2(CCN(C)CC2)c2ccccc2)cc1
BDBM50129258 COc1ccc(CCNC(=O)NCC2(CCN(C)CC2)c2ccccc2)cc1OC
BDBM50129259 COc1ccc(CCNC(=O)NCC2(CCN(C)CC2)c2ccccc2)cc1
BDBM50128830 O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccc(O)c(Cl)c1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50128832 O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)C(O)(c3ccccc3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50128834 O[C@@H](CNCCCCCCCCCN1CCC(Cn2cnc(n2)[C@@](O)(C2CCCCC2)c2ccccc2)CC1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50128835 O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50128836 CN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1
BDBM50128838 CN1CCC(Cn2cnc(n2)C(O)(C2CCCCC2)c2ccccc2)CC1
BDBM50119648 C#CCO[C@H]1CN2CCC1CC2 |wU:4.3,(10.21,-8.05,;8.84,-8.8,;7.52,-9.57,;6.13,-8.8,;4.75,-9.57,;4.75,-11.19,;3.37,-11.99,;2.03,-11.19,;2.03,-9.66,;3.37,-8.88,;3.81,-10.1,;3,-10.66,)|
BDBM50139861 Cc1ncoc1-c1nnc(SCCCN2CCOC(C2)c2ccc(cc2)C(F)(F)F)n1C
BDBM200741 CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2oc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:35.42,wD:13.13,32.35,(1.12,5.55,;2.62,5.23,;3.1,3.77,;2.07,2.62,;2.54,1.16,;1.51,.02,;1.83,-1.49,;3.17,-2.26,;3.17,-3.8,;1.83,-4.57,;1.83,-6.11,;3.17,-6.88,;3.17,-8.42,;4.5,-9.19,;5.84,-8.42,;4.5,-10.73,;3.17,-11.5,;3.17,-13.04,;4.5,-13.81,;4.5,-15.35,;5.84,-13.04,;7.17,-13.81,;8.5,-13.04,;9.84,-13.81,;8.5,-11.5,;7.17,-10.73,;5.84,-11.5,;.5,-3.8,;.5,-2.26,;-.64,-1.23,;-.02,.18,;-.79,1.51,;3.65,6.38,;5.16,6.06,;6.19,7.2,;5.71,8.67,;4.21,8.99,;3.18,7.84,;6.75,9.81,;6.27,11.28,;4.76,11.6,;7.3,12.42,;8.44,11.39,;8.33,13.56,;8.01,15.07,;9.34,15.84,;10.49,14.81,;9.86,13.4,;6.16,13.45,;4.65,13.13,;3.88,14.46,;4.91,15.61,;6.32,14.98,)|
BDBM50128831 O[C@@H](CNCCCCCCCCCN1CCC(Cn2cnc(n2)C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM50128837 CN1CCC(Cn2cnc(n2)C(O)(c2ccccc2)c2ccccc2)CC1
BDBM200742 CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2[nH]c1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:35.42,wD:13.13,32.35,(6.74,6.38,;5.23,6.06,;4.76,4.59,;5.79,3.45,;5.31,1.99,;6.34,.84,;6.02,-.67,;4.69,-1.44,;4.69,-2.98,;6.02,-3.75,;6.02,-5.29,;7.36,-6.06,;7.36,-7.6,;8.69,-8.37,;10.02,-7.6,;8.69,-9.91,;7.36,-10.68,;7.36,-12.22,;8.69,-12.99,;8.69,-14.53,;10.02,-12.22,;11.36,-12.99,;12.69,-12.22,;14.03,-12.99,;12.69,-10.68,;11.36,-9.91,;10.02,-10.68,;7.36,-2.98,;7.36,-1.44,;8.5,-.4,;7.88,1,;8.65,2.34,;4.2,7.2,;4.68,8.67,;3.65,9.81,;2.14,9.49,;1.67,8.03,;2.7,6.88,;1.11,10.64,;-.39,10.32,;-.87,8.85,;-1.42,11.46,;-.28,12.49,;-2.45,12.61,;-3.99,12.44,;-4.61,13.85,;-3.47,14.88,;-2.13,14.11,;-2.57,10.43,;-2.41,8.9,;-3.81,8.27,;-4.84,9.42,;-4.07,10.75,)|
BDBM200743 CN(CCCn1ccc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:34.41,wD:14.14,31.34,(6.72,6.42,;5.21,6.1,;4.73,4.64,;5.76,3.5,;5.29,2.03,;6.32,.89,;7.85,1.05,;8.48,-.36,;7.33,-1.39,;7.33,-2.93,;6,-3.7,;6,-5.24,;7.33,-6.01,;7.33,-7.55,;8.67,-8.32,;10,-7.55,;8.67,-9.86,;7.33,-10.63,;7.33,-12.17,;8.67,-12.94,;8.67,-14.48,;10,-12.17,;11.33,-12.94,;12.67,-12.17,;14,-12.94,;12.67,-10.63,;11.33,-9.86,;10,-10.63,;4.67,-2.93,;4.67,-1.39,;6,-.62,;4.18,7.25,;4.66,8.71,;3.62,9.86,;2.12,9.54,;1.64,8.07,;2.67,6.93,;1.09,10.68,;-.42,10.36,;-.89,8.9,;-1.45,11.51,;-.3,12.54,;-2.48,12.65,;-4.01,12.49,;-4.64,13.9,;-3.49,14.93,;-2.16,14.16,;-2.59,10.48,;-2.43,8.94,;-3.84,8.32,;-4.87,9.46,;-4.1,10.8,)|
BDBM200744 CN(CCCc1nc(no1)-c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:36.43,wD:17.18,33.36,(6.52,7.15,;4.99,6.98,;4.37,5.58,;5.27,4.33,;4.65,2.92,;5.55,1.68,;5.07,.21,;6.32,-.69,;7.57,.21,;7.09,1.68,;6.32,-2.23,;7.65,-3,;7.65,-4.54,;6.32,-5.31,;6.32,-6.85,;7.65,-7.62,;7.65,-9.16,;8.99,-9.93,;10.32,-9.16,;8.99,-11.47,;7.65,-12.24,;7.65,-13.78,;8.99,-14.55,;8.99,-16.09,;10.32,-13.78,;11.66,-14.55,;12.99,-13.78,;14.32,-14.55,;12.99,-12.24,;11.66,-11.47,;10.32,-12.24,;4.99,-4.54,;4.99,-3,;4.09,8.23,;4.71,9.64,;3.81,10.88,;2.28,10.72,;1.65,9.31,;2.56,8.07,;1.37,11.97,;-.16,11.81,;-.79,10.4,;-1.06,13.05,;.18,13.96,;-1.97,14.3,;-3.51,14.3,;-3.99,15.76,;-2.74,16.67,;-1.49,15.76,;-2.31,12.15,;-2.31,10.61,;-3.77,10.13,;-4.68,11.38,;-3.77,12.62,)|
BDBM200745 CN(CCN(C)C(=O)COc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)[C@H]1CC[C@@H](CC1)OC(C([O-])=O)(c1cccs1)c1cccs1 |wU:36.42,wD:17.17,33.35,(.89,-8.55,;.39,-10.01,;-1.12,-10.3,;-2.13,-9.14,;-3.64,-9.43,;-4.15,-10.88,;-4.65,-8.26,;-4.15,-6.81,;-6.16,-8.55,;-6.67,-10.01,;-8.18,-10.3,;-9.19,-9.14,;-10.7,-9.43,;-11.21,-10.88,;-12.72,-11.17,;-13.22,-12.63,;-14.73,-12.92,;-15.24,-14.38,;-14.23,-15.54,;-16.75,-14.67,;-17.76,-13.5,;-19.27,-13.79,;-19.77,-15.25,;-21.29,-15.54,;-18.77,-16.41,;-19.27,-17.87,;-18.26,-19.03,;-18.77,-20.49,;-16.75,-18.74,;-16.25,-17.29,;-17.25,-16.12,;-10.2,-12.05,;-8.68,-11.76,;1.4,-11.17,;.89,-12.63,;1.9,-13.79,;3.41,-13.5,;3.92,-12.05,;2.91,-10.88,;4.42,-14.67,;5.93,-14.38,;5.64,-12.86,;4.76,-11.6,;6.81,-11.86,;6.22,-15.89,;7.62,-16.54,;7.43,-18.07,;5.92,-18.36,;5.17,-17.01,;7.45,-14.08,;8.1,-12.69,;9.63,-12.88,;9.92,-14.39,;8.57,-15.14,)|
BDBM200746 CN(CCNC(=O)COc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:35.41,wD:16.16,32.34,(5.24,5.56,;5.24,4.02,;6.58,3.25,;7.91,4.02,;9.25,3.25,;10.58,4.02,;10.58,5.56,;11.91,3.25,;13.25,4.02,;14.58,3.25,;15.91,4.02,;17.25,3.25,;17.25,1.71,;18.58,.94,;19.91,1.71,;21.25,.94,;22.58,1.71,;22.58,3.25,;23.92,.94,;23.92,-.6,;25.25,-1.37,;26.58,-.6,;27.92,-1.37,;26.58,.94,;27.92,1.71,;27.92,3.25,;29.25,4.02,;26.58,4.02,;25.25,3.25,;25.25,1.71,;15.91,.94,;14.58,1.71,;3.91,3.25,;2.58,4.02,;1.24,3.25,;1.24,1.71,;2.58,.94,;3.91,1.71,;-.09,.94,;-.09,-.6,;1.24,-1.37,;-1.42,-1.37,;-2.19,-.03,;-2.76,-2.14,;-2.92,-3.67,;-4.43,-3.99,;-5.2,-2.66,;-4.16,-1.51,;-.65,-2.7,;.88,-2.86,;1.2,-4.37,;-.14,-5.14,;-1.28,-4.11,)|
BDBM200747 COc1cc(-c2noc(CCCN(C)[C@H]3CC[C@@H](CC3)OC(=O)C(O)(c3cccs3)c3cccs3)n2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |wU:17.20,wD:43.48,14.13,(3.51,-4.33,;4.85,-5.1,;6.18,-4.33,;6.18,-2.79,;7.51,-2.02,;7.51,-.48,;8.76,.43,;8.28,1.89,;6.74,1.89,;5.84,3.14,;6.46,4.54,;5.56,5.79,;6.18,7.2,;7.72,7.36,;5.28,8.44,;5.91,9.85,;5,11.09,;3.47,10.93,;2.84,9.53,;3.75,8.28,;2.56,12.18,;1.03,12.02,;.41,10.61,;.13,13.26,;1.37,14.17,;-.78,14.51,;-2.32,14.51,;-2.79,15.98,;-1.55,16.88,;-.3,15.98,;-1.12,12.36,;-1.12,10.82,;-2.58,10.34,;-3.49,11.59,;-2.58,12.84,;6.27,.43,;8.85,-2.79,;10.18,-2.02,;8.85,-4.33,;7.51,-5.1,;7.51,-6.64,;8.85,-7.41,;8.85,-8.95,;10.18,-9.72,;11.51,-8.95,;10.18,-11.26,;8.85,-12.03,;8.85,-13.57,;10.18,-14.34,;10.18,-15.88,;11.51,-13.57,;12.85,-14.34,;14.18,-13.57,;15.51,-14.34,;14.18,-12.03,;12.85,-11.26,;11.51,-12.03,)|
BDBM200748 COc1cc(OCC(=O)N(C)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |wU:18.21,wD:43.47,15.14,(14.69,-1.46,;16.03,-.69,;16.03,.85,;14.69,1.62,;14.69,3.16,;13.36,3.93,;12.03,3.16,;10.69,3.93,;10.69,5.47,;9.36,3.16,;9.36,1.62,;8.02,3.93,;6.69,3.16,;5.36,3.93,;5.36,5.47,;4.02,3.16,;2.69,3.93,;1.36,3.16,;1.36,1.62,;2.69,.85,;4.02,1.62,;.02,.85,;.02,-.69,;1.36,-1.46,;-1.31,-1.46,;-2.08,-.13,;-2.65,-2.23,;-2.81,-3.76,;-4.31,-4.08,;-5.08,-2.75,;-4.05,-1.6,;-.54,-2.79,;.99,-2.96,;1.31,-4.46,;-.02,-5.23,;-1.17,-4.2,;16.03,3.93,;16.03,5.47,;17.36,3.16,;17.36,1.62,;18.69,.85,;20.03,1.62,;21.36,.85,;22.69,1.62,;22.69,3.16,;24.03,.85,;24.03,-.69,;25.36,-1.46,;26.7,-.69,;28.03,-1.46,;26.7,.85,;28.03,1.62,;28.03,3.16,;29.36,3.93,;26.7,3.93,;25.36,3.16,;25.36,1.62,)|
BDBM200749 CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2sc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:35.42,wD:13.13,32.35,(1.12,5.55,;2.62,5.23,;3.1,3.77,;2.07,2.62,;2.54,1.16,;1.51,.02,;1.83,-1.49,;3.17,-2.26,;3.17,-3.8,;1.83,-4.57,;1.83,-6.11,;3.17,-6.88,;3.17,-8.42,;4.5,-9.19,;5.84,-8.42,;4.5,-10.73,;3.17,-11.5,;3.17,-13.04,;4.5,-13.81,;4.5,-15.35,;5.84,-13.04,;7.17,-13.81,;8.5,-13.04,;9.84,-13.81,;8.5,-11.5,;7.17,-10.73,;5.84,-11.5,;.5,-3.8,;.5,-2.26,;-.64,-1.23,;-.02,.18,;-.79,1.51,;3.65,6.38,;5.16,6.06,;6.19,7.2,;5.71,8.67,;4.21,8.99,;3.18,7.84,;6.75,9.81,;6.27,11.28,;4.76,11.6,;7.3,12.42,;8.44,11.39,;8.33,13.56,;8.01,15.07,;9.34,15.84,;10.49,14.81,;9.86,13.4,;6.16,13.45,;4.65,13.13,;3.88,14.46,;4.91,15.61,;6.32,14.98,)|
BDBM200750 CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2oc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C1(C)c2ccccc2Oc2ccccc12 |wU:35.42,wD:13.13,32.35,(3.58,2.63,;5.09,2.31,;5.57,.85,;4.54,-.3,;5.01,-1.76,;3.98,-2.91,;4.3,-4.41,;5.64,-5.18,;5.64,-6.72,;4.3,-7.49,;4.3,-9.03,;5.64,-9.8,;5.64,-11.34,;6.97,-12.11,;8.3,-11.34,;6.97,-13.65,;5.64,-14.42,;5.64,-15.96,;6.97,-16.73,;6.97,-18.27,;8.3,-15.96,;9.64,-16.73,;10.97,-15.96,;12.3,-16.73,;10.97,-14.42,;9.64,-13.65,;8.3,-14.42,;2.97,-6.72,;2.97,-5.18,;1.82,-4.15,;2.45,-2.75,;1.68,-1.41,;6.12,3.45,;7.63,3.13,;8.66,4.28,;8.18,5.74,;6.68,6.06,;5.65,4.92,;9.21,6.89,;8.74,8.35,;7.23,8.67,;9.77,9.5,;8.24,9.71,;10.03,11.01,;8.85,12,;9.12,13.52,;10.57,14.05,;11.75,13.06,;11.48,11.54,;12.66,10.55,;12.39,9.03,;13.57,8.04,;13.31,6.53,;11.86,6,;10.68,6.99,;10.95,8.51,)|
BDBM200751 CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2oc1=O)[C@H]1CC[C@@H](CC1)c1cccc2Oc3ccccc3C(C)(C([O-])=O)c12 |wU:33.39,wD:30.32,13.13,(5.33,-12.32,;4,-11.55,;2.67,-12.32,;1.33,-11.55,;,-12.32,;-1.33,-11.55,;-2.74,-12.18,;-3.22,-13.64,;-4.72,-13.96,;-5.75,-12.82,;-7.26,-13.14,;-7.74,-14.6,;-9.24,-14.92,;-9.72,-16.39,;-8.69,-17.53,;-11.22,-16.71,;-11.7,-18.17,;-13.21,-18.49,;-14.24,-17.35,;-15.74,-17.67,;-13.76,-15.88,;-14.79,-14.74,;-16.3,-15.06,;-16.77,-16.52,;-12.25,-15.56,;-5.28,-11.35,;-3.77,-11.03,;-3,-9.7,;-1.49,-10.02,;-.35,-8.99,;4,-10.01,;5.33,-9.24,;5.33,-7.7,;4,-6.93,;2.67,-7.7,;2.67,-9.24,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;8,-3.08,;9.34,-2.31,;10.67,-3.08,;10.67,-4.62,;9.34,-5.39,;8,-4.62,;6.67,-5.39,;5.95,-6.75,;7.39,-6.75,;8.93,-6.8,;6.58,-8.06,;5.33,-4.62,)|
BDBM200752 CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)[C@@](O)(C1CCCC1)c1cccs1 |wU:40.45,34.41,wD:40.44,14.14,31.34,(9.03,5.39,;7.52,5.07,;7.04,3.6,;8.07,2.46,;7.6,.99,;8.63,-.15,;10.16,.01,;10.79,-1.4,;9.64,-2.43,;9.64,-3.97,;8.31,-4.74,;8.31,-6.28,;9.64,-7.05,;9.64,-8.59,;10.98,-9.36,;12.31,-8.59,;10.98,-10.9,;9.64,-11.67,;9.64,-13.21,;10.98,-13.98,;10.98,-15.52,;12.31,-13.21,;13.64,-13.98,;14.98,-13.21,;16.31,-13.98,;14.98,-11.67,;13.64,-10.9,;12.31,-11.67,;6.97,-3.97,;6.97,-2.43,;8.31,-1.66,;6.49,6.21,;6.97,7.68,;5.93,8.82,;4.43,8.5,;3.95,7.04,;4.98,5.89,;3.4,9.65,;1.89,9.32,;1.42,7.86,;.86,10.47,;-.28,9.44,;2.01,11.5,;1.84,13.03,;3.25,13.66,;4.28,12.51,;3.51,11.18,;-.17,11.61,;-1.7,11.45,;-2.33,12.86,;-1.18,13.89,;.15,13.12,)|
BDBM200753 CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4NC(=O)COc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)[C@@](O)(C1CCCC1)c1cccs1 |wU:40.45,34.41,wD:40.44,14.14,31.34,(6.31,-4.67,;7.82,-4.35,;8.3,-2.88,;7.26,-1.74,;7.74,-.27,;6.71,.87,;5.18,.71,;4.55,2.12,;5.7,3.15,;5.7,4.69,;7.03,5.46,;7.03,7,;5.7,7.77,;5.7,9.31,;4.36,10.08,;3.03,9.31,;4.36,11.62,;5.7,12.39,;5.7,13.93,;4.36,14.7,;4.36,16.24,;3.03,13.93,;1.7,14.7,;.36,13.93,;-.97,14.7,;.36,12.39,;1.7,11.62,;3.03,12.39,;8.36,4.69,;8.36,3.15,;7.03,2.38,;8.85,-5.49,;8.37,-6.95,;9.4,-8.1,;10.91,-7.78,;11.39,-6.31,;10.36,-5.17,;11.94,-8.92,;13.45,-8.6,;13.92,-7.14,;14.48,-9.75,;15.62,-8.72,;13.33,-10.78,;13.49,-12.31,;12.09,-12.94,;11.06,-11.79,;11.83,-10.46,;15.51,-10.89,;17.04,-10.73,;17.67,-12.14,;16.52,-13.17,;15.19,-12.4,)|
BDBM200754 CN(CCCn1c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2oc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:36.43,wD:14.14,33.36,(5.47,2.57,;6.5,3.72,;8,3.4,;8.48,1.93,;9.98,1.61,;10.46,.15,;11.93,-.33,;13.26,.44,;14.59,-.33,;14.59,-1.87,;15.93,-2.64,;15.93,-4.18,;17.26,-4.95,;17.26,-6.49,;18.59,-7.26,;19.93,-6.49,;18.59,-8.8,;17.26,-9.57,;17.26,-11.11,;18.59,-11.88,;18.59,-13.42,;19.93,-11.11,;21.26,-11.88,;22.59,-11.11,;23.93,-11.88,;22.59,-9.57,;21.26,-8.8,;19.93,-9.57,;13.26,-2.64,;11.93,-1.87,;10.46,-2.34,;9.56,-1.1,;8.02,-1.1,;6.02,5.18,;7.05,6.33,;6.57,7.79,;5.07,8.11,;4.04,6.97,;4.51,5.5,;4.59,9.58,;3.09,9.9,;2.06,8.75,;2.61,11.36,;4.07,11.84,;2.13,12.83,;.67,13.3,;.67,14.84,;2.13,15.32,;3.04,14.07,;1.15,10.89,;.67,9.42,;-.87,9.42,;-1.35,10.89,;-.1,11.79,)|
BDBM200755 CC(Cc1ccc(OCC(=O)NCCN[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |wU:18.21,wD:40.44,15.14,(15.73,-2.32,;16.5,-.98,;15.73,.35,;14.19,.35,;13.42,1.69,;11.88,1.69,;11.11,.35,;9.57,.35,;8.8,-.98,;7.26,-.98,;6.49,.35,;6.49,-2.32,;4.95,-2.32,;4.18,-.98,;4.95,.35,;4.18,1.69,;4.95,3.02,;4.18,4.35,;2.64,4.35,;1.87,3.02,;2.64,1.69,;1.87,5.69,;.33,5.69,;-.44,4.35,;-.44,7.02,;.89,7.79,;-1.21,8.35,;-2.74,8.51,;-3.06,10.02,;-1.73,10.79,;-.58,9.76,;-1.77,6.25,;-1.93,4.72,;-3.44,4.4,;-4.21,5.73,;-3.18,6.88,;11.88,-.98,;13.42,-.98,;18.04,-.98,;18.81,-2.32,;20.35,-2.32,;21.12,-.98,;21.12,-3.65,;20.35,-4.98,;21.12,-6.32,;22.66,-6.32,;23.43,-7.65,;23.43,-4.98,;24.97,-4.98,;25.74,-3.65,;27.28,-3.65,;24.97,-2.32,;23.43,-2.32,;22.66,-3.65,)|
BDBM50129248 COc1ccc(CCC(=O)OCC2(CCN(C)CC2)c2ccccc2)cc1OC
BDBM50128833 O[C@@H](CNCCCCCCCCCN1CCC(Cn2cnc(n2)C(O)(C2CCCCC2)c2ccccc2)CC1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM228846 O=C(O[C@@H]1CC2CC[N+]1(CCCOc1ccccc1)CC2)C(c1ccccc1)c1ccccc1 |wU:3.2,THB:2:3:7.6:20.19,(6.43,-3.49,;5.86,-4.92,;4.34,-5.14,;3.39,-3.93,;3.1,-2.51,;1.72,-1.89,;1.79,-.21,;2.25,-1.34,;1.99,-3.28,;1.97,-4.82,;3.29,-5.61,;3.26,-7.15,;1.92,-7.9,;.6,-7.11,;-.75,-7.86,;-2.07,-7.07,;-2.05,-5.53,;-.7,-4.78,;.62,-5.57,;.42,-3.95,;.22,-2.54,;6.82,-6.13,;8.34,-5.91,;8.91,-4.48,;10.44,-4.26,;11.39,-5.47,;10.82,-6.9,;9.29,-7.12,;6.24,-7.56,;7.2,-8.77,;6.63,-10.2,;5.1,-10.42,;4.15,-9.21,;4.72,-7.78,)|
BDBM228847 CC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)c1ccccc1 |wU:5.4,TLB:4:5:18.19:21.22,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;3.29,-5.61,;3.26,-7.15,;4.59,-7.94,;4.56,-9.48,;5.89,-10.27,;5.86,-11.81,;4.52,-12.56,;3.2,-11.77,;3.22,-10.23,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,;6.24,-.27,;7.76,-.04,;8.72,-1.24,;8.16,-2.68,;6.64,-2.91,;5.68,-1.7,)|
BDBM228848 OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1ccccc1 |wU:5.4,TLB:4:5:18.19:21.22,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.37,-4.74,;-4.71,-5.49,;-6.04,-4.7,;-6.01,-3.16,;-4.67,-2.41,;-3.35,-3.2,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,)|
BDBM228849 OC(C(=O)O[C@H]1C[N+]2(C\C=C\c3ccccc3)CCC1CC2)(c1ccco1)c1ccccc1 |wU:5.4,TLB:4:5:17.18:20.21,(6.24,-.27,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;3.29,-5.61,;4.63,-4.86,;5.96,-5.65,;7.3,-4.9,;8.62,-5.69,;8.6,-7.23,;7.25,-7.98,;5.93,-7.19,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;4.32,2.14,;2.78,2.07,;2.24,3.51,;3.45,4.47,;4.73,3.62,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,)|
BDBM228850 OC(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)(c1ccco1)c1ccccc1 |wU:5.4,TLB:4:5:17.18:20.21,(6.24,-.27,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-2.07,-7.07,;-3.41,-7.82,;-4.74,-7.03,;-4.71,-5.49,;-3.37,-4.74,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;4.32,2.14,;2.78,2.07,;2.24,3.51,;3.45,4.47,;4.73,3.62,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,)|
BDBM228851 OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccco1)c1ccccc1 |wU:5.4,TLB:4:5:18.19:21.22,(6.24,-.27,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.37,-4.74,;-4.71,-5.49,;-6.04,-4.7,;-6.01,-3.16,;-4.67,-2.41,;-3.35,-3.2,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;4.32,2.14,;2.78,2.07,;2.24,3.51,;3.45,4.47,;4.73,3.62,;6.49,1.9,;6.26,3.42,;7.46,4.38,;8.9,3.81,;9.12,2.29,;7.92,1.33,)|
BDBM228852 OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:20.19:22.23,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.37,-4.74,;-3.35,-3.2,;-4.67,-2.41,;-6.01,-3.16,;-7.33,-2.37,;-6.04,-4.7,;-4.71,-5.49,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)|
BDBM228853 Oc1ccccc1OCCC[N+]12CCC(CC1)[C@H](C2)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:17.21,TLB:19:17:12.13:15.16,(-4.74,-7.03,;-4.71,-5.49,;-6.04,-4.7,;-6.01,-3.16,;-4.67,-2.41,;-3.35,-3.2,;-3.37,-4.74,;-2.05,-5.53,;-.7,-4.78,;.62,-5.57,;1.97,-4.82,;1.99,-3.28,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;3.1,-2.51,;3.39,-3.93,;4.31,-1.55,;4.08,-.02,;2.64,.54,;5.28,.94,;4.32,2.14,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)|
BDBM228854 OC(C(=O)O[C@H]1C[N+]2(CCCn3cccc3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:16.17:19.20,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-2.23,-7.06,;-3.74,-7.36,;-4.49,-6.01,;-3.44,-4.89,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)|
BDBM228855 OC(C(=O)O[C@H]1C[N+]2(CCc3cccs3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:15.16:18.19,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;3.29,-5.61,;3.26,-7.15,;2.01,-8.04,;2.46,-9.51,;4,-9.53,;4.5,-8.08,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)|
BDBM228856 OC(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:16.17:19.20,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.44,-4.89,;-4.49,-6.01,;-3.74,-7.36,;-2.23,-7.06,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)|
BDBM228857 OC(C(=O)O[C@H]1C[N+]2(CCOCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |wU:5.4,TLB:4:5:19.18:21.22,(4.32,2.14,;5.28,.94,;4.08,-.02,;2.64,.54,;4.31,-1.55,;3.1,-2.51,;3.39,-3.93,;1.99,-3.28,;1.97,-4.82,;.62,-5.57,;-.7,-4.78,;-2.05,-5.53,;-3.37,-4.74,;-4.71,-5.49,;-6.04,-4.7,;-6.01,-3.16,;-4.67,-2.41,;-3.35,-3.2,;2.25,-1.34,;1.79,-.21,;1.72,-1.89,;.22,-2.54,;.42,-3.95,;6.49,1.9,;7.97,1.49,;8.82,2.77,;7.86,3.97,;6.42,3.43,;6.24,-.27,;5.83,-1.75,;7.12,-2.6,;8.32,-1.64,;7.78,-.2,)|
BDBM228858 OC1(C(=O)O[C@H]2C[N+]3(C\C=C\c4ccccc4)CCC2CC3)c2ccccc2-c2ccccc12 |wU:5.4,TLB:4:5:18.17:20.21,(5.15,-1.8,;3.81,-1.03,;4.72,.22,;6.25,.05,;4.09,1.62,;5,2.87,;4.34,4.17,;5.86,3.91,;5.47,5.4,;3.99,5.81,;3.6,7.3,;2.12,7.71,;1.02,6.63,;-.47,7.04,;-.85,8.53,;.24,9.61,;1.73,9.2,;6.13,1.98,;6.87,1.01,;6.49,2.64,;7.76,3.67,;7.19,4.98,;3.19,-2.44,;3.81,-3.84,;2.91,-5.09,;1.37,-4.93,;.75,-3.52,;1.65,-2.28,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,)|
BDBM228859 CCC1(c2ccsc12)[N+]12CCC(CC1)[C@H](C2)OC(=O)C1(O)c2ccccc2-c2ccccc12 |wU:14.19,TLB:16:14:9.10:12.13,(-7.57,-7.59,;-6.82,-6.25,;-5.28,-6.23,;-3.83,-6.74,;-2.51,-7.55,;-2.87,-9.04,;-4.4,-9.17,;-5,-7.75,;-5.03,-4.71,;-4.48,-2.83,;-4.77,-1.65,;-5.08,-3.29,;-6.66,-3.72,;-6.68,-5.14,;-3.81,-4.11,;-3.74,-5.56,;-2.48,-3.34,;-2.48,-1.8,;-3.81,-1.03,;-1.14,-1.03,;-2.05,.22,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;1.01,-2.28,;1.92,-3.52,;1.29,-4.93,;-.24,-5.09,;-1.14,-3.84,;-.52,-2.44,)|
BDBM228860 CC1(C(=O)O[C@H]2C[N+]3(C\C=C\c4ccccc4)CCC2CC3)c2ccccc2-c2ccccc12 |wU:5.4,TLB:4:5:17.18:20.21,(4.72,.22,;3.81,-1.03,;5.15,-1.8,;5.15,-3.34,;6.48,-1.03,;7.81,-1.8,;9.03,-1.01,;8.94,-2.55,;10.38,-2.01,;11.57,-2.99,;13.02,-2.45,;14.21,-3.42,;15.65,-2.88,;16.84,-3.86,;16.59,-5.38,;15.14,-5.92,;13.95,-4.94,;7.04,-3.02,;6.16,-3.86,;7.74,-3.31,;8.9,-4.47,;10.14,-3.76,;3.19,-2.44,;3.81,-3.84,;2.91,-5.09,;1.37,-4.93,;.75,-3.52,;1.65,-2.28,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,)|
BDBM228861 O=C(O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc12 |wU:3.2,TLB:2:3:17.16:19.20,(6.67,-.77,;5.33,,;5.33,1.54,;6.67,2.31,;6.6,3.76,;7.88,2.91,;8.14,4.43,;6.95,5.41,;7.2,6.93,;8.64,7.47,;9.83,6.49,;11.27,7.04,;12.46,6.06,;12.21,4.54,;10.77,4,;9.58,4.97,;7.34,1.03,;7.62,-.15,;7.94,1.49,;9.52,1.92,;9.53,3.34,;4,-.77,;4,-2.31,;5.33,-3.08,;5.33,-4.62,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,)|
BDBM228862 O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc12 |wU:3.2,TLB:2:3:16.15:18.19,(6.67,-.77,;5.33,,;5.33,1.54,;6.67,2.31,;6.6,3.76,;7.88,2.91,;8.14,4.43,;6.95,5.41,;7.2,6.93,;8.64,7.47,;8.89,8.99,;10.33,9.53,;11.52,8.55,;11.27,7.04,;9.83,6.49,;7.34,1.03,;7.62,-.15,;7.94,1.49,;9.52,1.92,;9.53,3.34,;4,-.77,;4,-2.31,;5.33,-3.08,;5.33,-4.62,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,)|
BDBM228863 O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc12 |wU:3.2,TLB:2:3:17.16:19.20,(6.67,-.77,;5.33,,;5.33,1.54,;6.67,2.31,;6.6,3.76,;7.88,2.91,;8.14,4.43,;6.95,5.41,;7.2,6.93,;8.64,7.47,;9.83,6.49,;11.27,7.04,;12.46,6.06,;12.21,4.54,;10.77,4,;9.58,4.97,;7.34,1.03,;7.62,-.15,;7.94,1.49,;9.52,1.92,;9.53,3.34,;4,-.77,;4,-2.31,;5.33,-3.08,;5.33,-4.62,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,)|
BDBM228864 OC1(C(=O)O[C@H]2C[N+]3(CCCc4cccs4)CCC2CC3)c2ccccc2Oc2ccccc12 |wU:5.4,TLB:4:5:16.17:19.20,(4.53,.68,;4,-.77,;5.52,-1.04,;6.04,-2.48,;6.51,.14,;8.02,-.13,;8.9,1.03,;9.34,-.44,;10.51,.56,;11.96,.05,;13.13,1.05,;14.59,.54,;15.03,-.94,;16.57,-.98,;17.08,.48,;15.85,1.41,;7.72,-1.53,;7.17,-2.62,;8.47,-1.57,;9.96,-2.26,;10.88,-1.18,;4,-2.31,;5.33,-3.08,;5.33,-4.62,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,)|
BDBM228865 CC(C)[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c1ccccc1
BDBM143688 CN(CCCC(=O)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
BDBM50154849 Cn1c(SCCCN2CC3CCN(C3C2)c2ccccc2)nnc1C1CCOCC1
BDBM238340 COc1cc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM238341 CC(Cc1ccc(NC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](C)c1ccc(O)c2[nH]c(=O)ccc12 |r|
BDBM238342 C[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cccc(CCNC(=O)c2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1 |r|
BDBM238343 CC(Cc1ccc(CNC(=O)Cc2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NCCc1ccc(O)c2[nH]c(=O)ccc12
BDBM238344 C[C@@H](Cc1cccc(CC(=O)NCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
BDBM50174736 Cc1ccc(OC2CCN(CC2)c2ncnc3ccc(F)cc23)cn1
BDBM50154843 Cc1ncoc1-c1nnc(SCCCN2CC3CCN(C3C2)c2ccc(cc2F)C(F)(F)F)n1C
BDBM50154844 Cn1c(SCCCN2CC3CCN(C3C2)c2ccccc2C(F)(F)F)nnc1-c1cccnc1
BDBM50154845 Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1cc[nH]c(=O)c1
BDBM50154846 Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccc(=O)n(C)c1
BDBM50154842 Cc1ncoc1-c1nnc(SCCCN2CC3CCN(C3C2)c2ccccc2)n1C
BDBM50212963 CCOc1oc(nc1C)C1=CCCN(C)C1 |t:10|
BDBM50192098 Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)n1C |r|
BDBM50204306 [H][C@@]12CCC[C@@]3([H])N(CCC)CC[C@@]([H])(c4cc5ccc(cc5nc4[C@@H]1CC)C(F)(F)F)[C@]23[H] |r|
BDBM50207517 Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)c(N)c2c1C
BDBM50204312 [H][C@]12CCN(C)[C@]3([H])CCC[C@]([H])([C@@H](Cc4ccccc4)C(=O)C1)[C@@]23[H] |r|
BDBM50192021 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O |r|
BDBM50192246 Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C |r|
BDBM50207463 Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
BDBM50207516 Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
BDBM50192338 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1=CC=NC(=O)C1 |r,c:33,t:31|
BDBM50212478 Cl.O=C(OCc1ccccc1)C1CNC=NC1 |c:14|
BDBM50212480 Cl.CCCOC(=O)C1CNC=NC1 |c:9|
BDBM50212481 Cl.CC(=O)OC1CNC=NC1 |c:7|
BDBM50212482 [H][C@@]12CC[N@@](C[C@@H]1\C=N\OCC)C2
BDBM50212483 CO\N=C\C1CN2CCC1CC2 |(11.77,-1.61,;11.79,-3.15,;10.45,-3.94,;10.43,-5.49,;9.09,-6.26,;9.09,-7.8,;7.77,-8.56,;6.44,-7.8,;6.44,-6.26,;7.77,-5.48,;7.26,-6.79,;8.2,-7.37,)|
BDBM50212541 [H][C@@]12CC[N@@](C[C@@H]1\C(C)=N\OC)C2
BDBM50212555 CO\N=C(/C)C1CN2CCC1CC2 |(8.99,-3.49,;9.01,-5.03,;7.67,-5.82,;7.66,-7.37,;8.93,-8.12,;6.32,-8.14,;6.32,-9.68,;4.99,-10.44,;3.66,-9.68,;3.66,-8.14,;4.99,-7.36,;4.47,-8.67,;5.41,-9.25,)|
BDBM50212556 COC(=O)C1CN2CCC1CC2 |(14.24,-8.88,;14.24,-7.38,;13.17,-6.31,;13.15,-4.81,;11.84,-7.09,;11.84,-8.63,;10.5,-9.41,;11.11,-8.13,;10.09,-7.8,;10.5,-6.32,;9.19,-7.09,;9.19,-8.63,)|
BDBM50212557 CO\N=C\C12CCN(CC1)C2
BDBM50212558 CO\N=C(/C)C12CCN(CC1)C2
BDBM50212901 [H][C@@]12CC[N@@](C[C@@H]1c1cnnc(N)n1)C2
BDBM50212902 Cc1nncc(n1)C12CCN(C1)CCC2
BDBM50212903 [H][C@@]12CC[N@@](C[C@@H]1c1cnnc(SC)n1)C2
BDBM50212560 [H][C@@]12CC[N@@](C[C@@H]1\C=N\OCCCC)C2
BDBM50212561 [H][C@@]12CC[N@@](C[C@@H]1\C=N\OCCC)C2
BDBM50212563 CO\N=C(/C#N)[C@H]1CN2CCC1C2
BDBM50212564 [H][C@@]12CC[N@@](C[C@@H]1\C(Br)=N\OC)C2
BDBM50212566 CO\N=C(/F)C12CCN(CC1)C2
BDBM50212568 [H][C@@]12CC[N@@](C[C@@H]1\C(F)=N\OC)C2
BDBM50212569 CO\N=C(/F)C12CCN(C1)CCC2
BDBM50212570 CO\N=C(/C#N)C1CN2CCC1CC2 |(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,)|
BDBM50212572 CO\N=C(/F)C1CN2CCC1CC2 |(8.98,-3.49,;9,-5.03,;7.66,-5.81,;7.66,-7.37,;8.93,-8.11,;6.32,-8.13,;6.32,-9.67,;4.98,-10.43,;3.66,-9.67,;3.66,-8.13,;4.98,-7.35,;4.47,-8.67,;5.41,-9.25,)|
BDBM50212573 CO\N=C(/Cl)C1CN2CCC1CC2 |(8.98,-3.49,;9,-5.03,;7.66,-5.81,;7.66,-7.37,;8.93,-8.11,;6.32,-8.13,;6.32,-9.67,;4.98,-10.43,;3.66,-9.67,;3.66,-8.13,;4.98,-7.35,;4.47,-8.67,;5.41,-9.25,)|
BDBM50212574 CO\N=C(/Cl)C12CCN(CC1)C2
BDBM50212479 Cl.CC(C)OC(=O)C1CNC=NC1 |c:9|
BDBM50212552 CO\N=C\C12CCN(C1)CCC2
BDBM50212554 [H][C@@]12CC[N@@](C[C@@H]1\C=N\OCC#C)C2
BDBM50212559 [H][C@@]12CC[N@@](C[C@@H]1\C(CC)=N\OC)C2
BDBM50212565 CO\N=C(/Cl)C12CCN(C1)CCC2
BDBM50212567 [H][C@@]12CC[N@@](C[C@@H]1\C(Cl)=N\OC)C2
BDBM50212571 CO\N=C(/Br)C12CCN(CC1)C2
BDBM50212585 O[C@H]1CCN(CC#CCN2CCCC2=O)C1
BDBM50212966 COc1oc(nc1CC(C)C)C1=CCCN(C)C1 |t:12|
BDBM50212967 CCCOc1oc(nc1C(C)CC)C1=CCCN(C)C1 |t:14|
BDBM50212968 CCc1nc(oc1OC)C1=CCCN(C)C1 |t:10|
BDBM50212969 CCCCCCOc1oc(nc1C(C)CC)C1=CCCN(C)C1 |t:17|
BDBM50212970 CCOc1oc(nc1C(C)CC)C1=CCCN(C)C1 |t:13|
BDBM50212576 C\C(CCC#CCN1CCCC1)=N/O
BDBM50212577 CN(C)CC#CCC\C(C)=N\O
BDBM50212578 CC(=O)CCC#CCN1CCCC1
BDBM50212582 O[C@H]1CCN(CC#CCN2CCCC2)C1=O
BDBM50212583 O[C@@H]1CCN(CC#CCN2CCCC2)C1=O
BDBM50212584 O[C@H]1CN(CC#CCN2CCCC2)C(=O)C1
BDBM50212586 O[C@@H]1CN(CC#CCN2CCCC2)C(=O)C1
BDBM50212587 O[C@@H]1CCN(CC#CCN2CCCC2=O)C1
BDBM50212971 COc1cnc(o1)C1=CCCN(C)C1 |t:8|
BDBM50212972 CCCCOc1oc(nc1C(C)CC)C1=CCCN(C)C1 |t:15|
BDBM50212973 COc1oc(nc1C(C)C)C1=CCCN(C)C1 |t:11|
BDBM50212974 COc1oc(nc1Cc1ccccc1)C1=CCCN(C)C1 |t:16|
BDBM193784 C[C@H](CN1[C@H]2CC[C@@H]1C[C@@H](C2)OCC1CC1)Cn1ncc2ccccc12 |r,THB:2:3:8.9.10:5.6|
BDBM193789 C[C@H](CN1[C@H]2CC[C@@H]1C[C@@H](C2)OCC1CC1)Cn1ncc2ccc(F)cc12 |r,THB:2:3:8.9.10:5.6|
BDBM193790 C[C@H](CN1[C@H]2CC[C@@H]1C[C@@H](C2)OCC=C)Cn1ncc2ccc(F)cc12 |r,THB:2:3:8.9.10:5.6|
BDBM193791 COCC[C@@H]1C[C@@H]2CC[C@H](C1)N2C[C@@H](C)Cn1ncc2ccc(F)cc12 |r,THB:12:11:10.4.5:7.8|
BDBM193802 COCC[C@@H]1C[C@@H]2CC[C@H](C1)N2C[C@@H](C)Cn1ncc2ccc(C)cc12 |r,THB:12:11:10.4.5:7.8|
BDBM193834 CC(C)(C)OC(=O)N1C2CC[C@H]1C[C@@H](O)C2 |r,$_AV:13;11;14;15;4;;7;1;2;9;10;3;5;8;12;6$,THB:14:13:7:9.10|
BDBM50211667 CCCN1[C@@H](Cc2cncn2C)COC1=O
BDBM50192023 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(nc1)C(N)=O |r|
BDBM50192024 Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r|
BDBM50192025 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1=CCC(=O)N=C1 |r,c:36,t:31|
BDBM50192027 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccn(C)c(=O)c1 |r|
BDBM50192100 Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(cc3F)C(F)(F)F)C2)n1C |r|
BDBM50192240 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1 |r|
BDBM50192329 Cc1ncccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C |r|
BDBM50212562 CO\N=C(/Br)C12CCN(C1)CCC2
BDBM50212575 CC(CC#CCN(C)C)C(C)=O
BDBM50212553 CO\N=C(/C)C12CCN(C1)CCC2
BDBM50192339 CC(=O)NC1CCC(CC1)c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C |r,wU:21.36,23.25,(23.01,-43.94,;22.38,-42.53,;23.29,-41.28,;20.85,-42.37,;20.22,-40.96,;18.69,-40.8,;18.07,-39.41,;18.97,-38.16,;20.5,-38.31,;21.12,-39.72,;18.34,-36.76,;19.11,-35.42,;18.07,-34.28,;16.66,-34.91,;15.33,-34.15,;14,-34.92,;12.66,-34.15,;11.33,-34.92,;9.99,-34.16,;9.83,-32.63,;8.32,-32.31,;7.55,-33.64,;6.11,-33.09,;6.35,-34.62,;5.81,-36.05,;4.28,-36.29,;3.73,-37.73,;4.71,-38.93,;6.23,-38.68,;6.78,-37.24,;4.16,-40.37,;2.64,-40.61,;5.13,-41.56,;3.75,-41.85,;8.59,-34.79,;16.83,-36.44,;15.69,-37.48,)|
BDBM50192340 Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3C(F)(F)F)C2)n1C |r|
BDBM50212580 O\N=C1/CN2CCC1C2 |THB:1:2:8:6.5|
BDBM50212581 C#CCCCO\N=C1/CN2CCC1C2 |THB:6:7:13:11.10|
BDBM50212579 CCCCOc1noc(C)c1C1=CCCN(C)C1 |t:12|
BDBM50192033 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1csnn1 |r|
BDBM50192034 Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccccc3)C2)n1C |r|
BDBM193787 C[C@H](CN1[C@H]2CC[C@@H]1C[C@@H](C2)OCC1CC1)Cn1ncc2ccc(C)cc12 |r,THB:2:3:8.9.10:5.6|
BDBM50192235 Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)n1C |r|
BDBM50192317 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)C(N)=O |r|
BDBM50192316 Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3C(F)(F)F)C2)n1C |r|
BDBM50192332 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCOCC1 |r|
BDBM50192030 Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccc(c1)C(N)=O |r|
BDBM50213278 COc1cccc(c1)C#C\C(C)=C/CO\N=C1/CN2CCC1C2 |THB:15:16:22:20.19|
BDBM50213279 C\C(=C\CO\N=C1\CN2CCC1C2)C#Cc1ccccc1 |THB:5:6:12:10.9|
BDBM50213280 C\C(=C\CO\N=C1\CN2CCC1C2)C#Cc1cccs1 |THB:5:6:12:10.9|
BDBM50213281 C\C(=C\CO\N=C1/CN2CCC1C2)C#Cc1cccs1 |THB:5:6:12:10.9|
BDBM50213282 C\C(=C/CO\N=C1/CN2CCC1C2)C#Cc1ccc(C)cc1 |THB:5:6:12:10.9|
BDBM50213283 COc1ccc(cc1)C#C\C(C)=C/CO\N=C1/CN2CCC1C2 |THB:15:16:22:20.19|
BDBM50213284 C\C(=C/CO\N=C1\CN2CCC1C2)C#C |THB:5:6:12:10.9|
BDBM50213285 COc1ccc(cc1)C#C\C(C)=C\CO\N=C1/CN2CCC1C2 |THB:15:16:22:20.19|