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429 SMILES Strings for Beta-galactosidase

Compound NameSMILES String
BDBM7401 Brc1ccc2C(C(=O)Nc2c1)c1[nH]c2ccccc2c1N=O
BDBM7802 O=C1NC(=O)C=C1 |c:5|
BDBM11296 Cc1nc(c(C#N)c(C)c1[N+]([O-])=O)S(=O)(=O)c1ccccc1
BDBM18351 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
BDBM18355 CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
BDBM18356 CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
BDBM18357 CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
BDBM18358 CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
BDBM29653 CCOC(=O)C1=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O |c:5|
BDBM33083 CCOC(=O)C1=C(Cc2ccc(OC)cc2)C(=O)c2ccccc2C1=O |c:5|
BDBM33124 [O-][N+](=O)c1ccccc1N1CCN(CC1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:17|
BDBM33175 Cc1c(\N=C2/C=CC(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C |c:5|
BDBM33066 CN(C)c1ncc(s1)C1=C(Cl)C(=O)C(N2CCCC2)=C(Cl)C1=O |c:9,t:20|
BDBM34180 COc1ccc(cc1OC)-c1cc(N)n(n1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
BDBM33111 CNC(CC(=O)c1ccc(cc1)[N+]([O-])=O)C(Cl)(Cl)Cl
BDBM33451 Clc1ccc(OC(=O)c2ccco2)c2ncccc12
BDBM34855 Cc1n[nH]c(=S)n(NC(=O)CC(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O
BDBM34634 CC(NO)C(=O)C(CN1CCCCC1)=CN1CCCCC1 |w:14.15|
BDBM34827 [O-][N+](=O)c1cc(c(s1)[N+]([O-])=O)-c1ncccn1
BDBM37726 COc1ccc2nc(Nc3nc(C)c(s3)C(C)=O)sc2c1
BDBM37827 Cc1[nH]n2c(nc(cc2=O)-c2ccc(cc2)[N+]([O-])=O)c1-c1ccccc1
BDBM37382 CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc12
BDBM40675 CCOC1=CC(=Cc2c([nH]n(-c3nc(cs3)-c3ccc(Br)cc3)c2=O)-c2ccccc2)C=CC1=O |w:6.6,c:35,t:3|
BDBM43874 CCOc1cccc(c1)C(=O)NC(=S)Nc1cccc(C)c1
BDBM43363 ClC1=C(N2CCCCC2)C(=O)C(Cl)=C(c2cnc(s2)N2CCCCC2)C1=O |c:1,t:13|
BDBM43883 Clc1cccc(Cc2cnc(s2)N2C(=N)SCC2=O)c1
BDBM43228 Cc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1 |c:8|
BDBM43202 CCc1ccc(\C=C\C(=O)c2cc(Br)ccc(=O)c2O)cc1
BDBM41816 Cc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1 |w:9.9,t:6|
BDBM42069 CCOC(=O)c1cc(c(cc1NC(C)=O)[N+]([O-])=O)[N+]([O-])=O
BDBM41826 COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O |w:14.15,t:12|
BDBM42233 CCc1ccc(cc1)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:11.11,t:14|
BDBM42248 O=C1CN(CCc2ccccc2)C(=O)C2=C(CCCN12)C1=CC(=O)C=CC1=O |c:27,t:15,23|
BDBM45111 CC(=NNC(=S)Nc1ccccc1)c1ccc2OCOc2c1 |w:2.2|
BDBM44525 Oc1c(ccc2ccccc12)N=Nc1ccccn1 |w:11.12|
BDBM43966 Cc1nn(c(N)c1-c1ccccc1)-c1nc2ccccc2[nH]1
BDBM44225 [O-][N+](=O)c1cccc(c1)-c1ccc(\C=C(/C#N)C(=O)Nc2nc(cs2)-c2cccs2)o1
BDBM48079 Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(CC1)C(=O)N1CCn2c1nc1ccccc21
BDBM47953 O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
BDBM48177 CN1CCN(CC(=O)N2CCn3c4C2CCCc4c2cc(ccc32)C2CCCCC2)CC1
BDBM48026 CCc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccc(O)cc2)C(=O)c2ccccc12 |w:11.11,t:14|
BDBM48027 Cc1cc(C)c(c(C)c1)S(=O)(=O)N=C1C=C(Nc2ccc(cc2)C(O)=O)C(=O)c2ccccc12 |w:12.12,t:15|
BDBM48029 COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(cc2)C(O)=O)c2ccccc2C1=O |w:14.15,t:12|
BDBM48081 COc1cc(\C=C2/SC(=S)N(Nc3ccccc3)C2=O)ccc1O
BDBM48082 COc1ccccc1N=Nc1nc(c([nH]1)-c1ccccc1)-c1ccccc1 |w:8.8|
BDBM48084 Cc1ccccc1NC(=O)c1ccc(Nc2c(cc([N+]([O-])=O)c3ccccc23)[N+]([O-])=O)cc1
BDBM48085 CN(C)\C=C\C=CC=c1c(=C)[nH]n(-c2ccccc2)c1=O |w:7.6,5.4|
BDBM48086 COc1cc2C(NCC3(CCCC3)c2cc1OC)c1cccc(c1)[N+]([O-])=O
BDBM48087 COc1cc(\C=C\c2sc3ccccc3[n+]2CCCS([O-])(=O)=O)ccc1O
BDBM48088 CC(=O)N1N=C(CC1c1cccc(c1)[N+]([O-])=O)c1cccs1 |c:4|
BDBM48089 Oc1ccc(\C=C2\SC(=S)N(C2=O)c2cccnc2)cc1
BDBM48090 COc1cc(\C=C2\SC(=S)N(C2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
BDBM48091 [#6]C1([#6])[#6]-[#6](=O)\[#6](=[#6]/[#7]-c2cccnc2-[#7]\[#6]=[#6]-2\[#6](=O)-[#6]C([#6])([#6])[#6]-[#6]-2=O)-[#6](=O)-[#6]1
BDBM48092 COc1ccc(C)cc1N=Nc1ccc(O)c2ncccc12 |w:9.9|
BDBM48093 CC1CN(CC(C)O1)c1ncnc2n(cc(-c3ccccc3)c12)-c1ccc(F)cc1
BDBM48094 CCN1C(=S)S\C(=C/C=C2/Sc3ccccc3N2CCO)C1=O
BDBM48095 CC(=O)NS(=O)(=O)c1ccc(Nc2ccc([N+]([O-])=O)c3nonc23)cc1
BDBM48096 CN(C)c1ccc(C=CC=c2c(=C)[nH]n(-c3ccccc3)c2=O)cc1 |w:9.8|
BDBM48097 Oc1ccc(N=Nc2ccc3OCCOc3c2)c2ncccc12 |w:6.6|
BDBM48098 COc1ccc(cc1)N=Nc1ccc(O)c2ncccc12 |w:8.8|
BDBM48099 CCOc1cc(\C=C2/SC(=S)N(C(C(O)=O)c3ccccc3)C2=O)ccc1O
BDBM48100 Cc1[nH]c(N=Nc2ccccc2)nc1N=Nc1ccccc1 |w:5.5,14.15|
BDBM47978 Oc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 |w:9.9,t:6|
BDBM48101 COc1ccc(C)c(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O |(4.41,6.93,;4.41,5.39,;5.75,4.62,;7.08,5.39,;8.41,4.62,;8.41,3.08,;9.75,2.31,;7.08,2.31,;5.75,3.08,;7.08,.77,;8.41,,;9.87,.47,;10.77,-.77,;9.87,-2.01,;8.41,-1.54,;7.08,-2.31,;7.08,-3.85,;5.75,-1.54,;4.41,-2.31,;4.41,-3.85,;3.08,-4.62,;3.08,-6.16,;4.41,-6.93,;5.75,-6.16,;5.75,-4.62,;5.75,,;4.41,.77,)|
BDBM48102 COc1cc(\C=C2/SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)ccc1O
BDBM48103 Cc1ccc(cc1-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O)S(C)=O |(9.75,2.31,;8.41,3.08,;8.41,4.62,;7.08,5.39,;5.75,4.62,;5.75,3.08,;7.08,2.31,;7.08,.77,;8.41,,;9.87,.47,;10.77,-.77,;9.87,-2.01,;8.41,-1.54,;7.08,-2.31,;7.08,-3.85,;5.75,-1.54,;4.41,-2.31,;4.41,-3.85,;3.08,-4.62,;3.08,-6.16,;4.41,-6.93,;5.75,-6.16,;5.75,-4.62,;5.75,,;4.41,.77,;4.41,5.39,;4.41,6.93,;3.08,4.62,)|
BDBM48104 COC(=O)c1ccc(C)c(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O |(3.08,7.32,;4.41,6.55,;4.41,5.01,;3.08,4.24,;5.75,4.24,;7.08,5.01,;8.41,4.24,;8.41,2.7,;9.75,1.93,;7.08,1.93,;5.75,2.7,;7.08,.39,;8.41,-.39,;9.87,.08,;10.77,-1.16,;9.87,-2.39,;8.41,-1.93,;7.08,-2.7,;7.08,-4.24,;5.75,-1.93,;4.41,-2.7,;4.41,-4.24,;3.08,-5.01,;3.08,-6.55,;4.41,-7.32,;5.75,-6.55,;5.75,-5.01,;5.75,-.39,;4.41,.39,)|
BDBM48105 COc1cccc(c1)N=Nc1ccc2cccnc2c1O |w:8.8|
BDBM48039 Cc1ccc(c(C)c1)S(=O)(=O)N=C1C=C(Nc2cccc(c2)C(O)=O)C(=O)c2ccccc12 |w:11.11,t:14|
BDBM48771 CNCc1ccccc1Sc1cc(O)ccc1O
BDBM47581 CN1C(=S)N\C(C1=O)=C1/C(=O)Nc2ccccc12
BDBM48729 Cc1ccc(cc1)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:10.10,t:13|
BDBM48833 COc1cc(\C=C2/SC(=O)N(C2=O)c2cccc(Cl)c2)cc(c1O)[N+]([O-])=O
BDBM48080 Oc1ccc2ccccc2c1N=Nc1ccccn1 |w:11.12|
BDBM48083 Cc1ccccc1N=Nc1ccc(O)c2ncccc12 |w:7.7|
BDBM47823 CCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CC)=C(Cl)C1=O |c:5,t:15|
BDBM48754 [O-][N+](=O)c1ccc2[N-]C(=O)\C(=[NH+]/NC(=O)c3cc(nc4ccccc34)-c3ccccc3Cl)c2c1
BDBM48768 Cc1ccc(Oc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(N)=O)cc1
BDBM48874 COc1ccc(cc1)N1C(=S)NC(=O)C(=CC=Cc2ccccc2[N+]([O-])=O)C1=O |w:15.16,17.18|
BDBM48878 OC(=O)c1ccc(cc1)N1C(=O)\C(=C\c2ccc(o2)-c2ccc(cc2)[N+]([O-])=O)C=C1c1ccccc1 |c:31|
BDBM47056 Cc1ccccc1-n1c(O)cc(Sc2nnc(o2)-c2ccccc2)c1O |(3.12,-4.21,;4.46,-4.98,;4.46,-6.52,;5.79,-7.29,;7.12,-6.52,;7.12,-4.98,;5.79,-4.21,;5.79,-2.67,;7.04,-1.76,;8.5,-2.24,;6.56,-.3,;5.02,-.3,;4.12,.95,;4.74,2.36,;3.97,3.69,;5,4.83,;6.41,4.21,;6.25,2.68,;7.74,4.98,;9.08,4.21,;10.41,4.98,;10.41,6.52,;9.08,7.29,;7.74,6.52,;4.54,-1.76,;3.08,-2.24,)|
BDBM47443 FC(F)(F)c1cnc(NCCN2C(=O)C=CC2=O)c(Cl)c1 |c:14|
BDBM46960 Clc1ccccc1Cc1cnc(s1)N1C(=N)SCC1=O
BDBM46562 SC1=NC(=O)C(S1)=Cc1c([nH]c2ccccc12)-c1ccccc1 |w:7.8,t:1|
BDBM51236 COC(CNC(=O)c1ccc2C(=O)c3ccccc3-c3onc1c23)OC
BDBM51106 CN(C)CCCN1C(=O)c2cccc3c(ccc(C1=O)c23)[N+]([O-])=O
BDBM51326 Cc1cc(C)cc(c1)-n1c(O)cc(Sc2nnnn2-c2ccccc2)c1O
BDBM51176 [O-][N+](=O)c1ccc2C(=O)N(Cc3cccnc3)C(=O)c3cccc1c23
BDBM50249 Cc1ccc(NC(=O)c2cc(ccc2Cl)N2C(=O)C=CC2=O)cc1C |c:19|
BDBM49874 Oc1cc(cc2cccnc12)[N+]([O-])=O
BDBM50164 CCOc1ccc(\C=C\[N+]([O-])=O)c2ccccc12
BDBM50616 COC(=O)NN=Cc1cc(ccc1O)N=Nc1ccccc1Cl |w:15.16,5.4|
BDBM50895 CC1=NOC(=O)\C1=C/c1ccc(o1)-c1cc(Cl)ccc1Cl |t:1|
BDBM50388 [O-][N+](=O)c1ccc(cc1)-c1ccc(\C=C(/C#N)C(=O)Nc2nc(cs2)-c2cccs2)o1
BDBM50639 CCOC(=O)C=C(C)Sc1cc(O)c2ccccc2c1O
BDBM50640 ClC1=C(Nc2ccc3cn[nH]c3c2)C(=O)c2ccccc2C1=O |c:1|
BDBM49662 Cc1c(oc2ccccc12)C(=O)Nc1nc2ccccc2[nH]1
BDBM53605 ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
BDBM52304 COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc12 |(9.35,-7.82,;8.88,-6.36,;9.91,-5.21,;9.43,-3.75,;10.46,-2.6,;9.98,-1.14,;10.88,.1,;12.42,.1,;9.98,1.34,;10.46,2.81,;11.91,3.28,;11.92,4.81,;13.07,5.83,;12.75,7.34,;11.28,7.82,;10.14,6.79,;10.46,5.28,;9.56,4.05,;8.02,4.05,;8.52,.87,;7.19,1.64,;5.85,.87,;4.48,1.7,;3.08,.91,;3.08,-.7,;4.48,-1.49,;5.85,-.67,;7.19,-1.44,;8.52,-.67,)|
BDBM52656 CC(=O)[C-]1Sc2nn[c-](C)[n+]2[N+](C(C)=O)=C1c1cccc(c1)[N+]([O-])=O |c:15|
BDBM52665 CC(=O)N1C(=C(Sc2nnc(C)n12)C(C)=O)c1ccccc1 |c:4|
BDBM51865 [O-][N+](=O)c1ccc(C=C[C-]2CC(c3ccco3)[N+](=N2)c2ccccc2)o1 |w:8.8,c:18|
BDBM51877 CN(C)CCCNc1cc(nc2c(cnn12)-c1ccc(Cl)cc1)C(C)(C)C
BDBM51709 [O-][N+](=O)c1cc(Cl)ccc1N1CCN(CC1)C(=S)NC(=O)c1cccs1
BDBM51640 COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(OC)c(OC)c1OC)=[N+]2C |c:29|
BDBM51788 Oc1ccc(N=Nc2cccc3c(cccc23)S(O)(=O)=O)c2cccnc12 |w:6.6|
BDBM51789 OS(=O)(=O)CCN1C(=S)S\C(C1=O)=C1/C(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccccc12
BDBM51930 [H]C12CC3([H])CC([H])(C1)CC(CCN[C@H](CN[C@H](CNC)CC1CCCCC1)Cc1ccccc1)(C2)C3 |TLB:5:3:35:6.9.8,THB:2:3:9:1.35.8,5:6:35:3.36.2|
BDBM55517 [#7]\[#6](-[#7])=[#7]\[#7]=[#6]-c1ccc(-[#8]-[#6]-c2ccc(Cl)cc2)cc1 |w:4.3|
BDBM54724 O=C1C=C(C(=O)N1Nc1ccccc1)c1ccccc1 |c:2|
BDBM54428 Cc1ccc(cc1)S(=O)(=O)c1ccc(cn1)[N+]([O-])=O
BDBM54499 COc1cccc2sc(nc12)N(CCCN(C)C)C(=O)CCS(=O)(=O)c1ccccc1
BDBM54506 Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(F)cc1
BDBM54813 Cc1ccc(NC(=O)c2cc(ccc2N2CCOCC2)N2C(=O)C=CC2=O)cc1 |c:25|
BDBM54738 CCOc1ccc(cc1)-n1c(O)cc(Sc2nnnn2-c2ccccc2)c1O
BDBM54743 O=C1C=CC(=O)N1c1ccc(cc1)N1CCCCC1 |c:2|
BDBM54759 COc1cc(N2C(=O)C=CC2=O)c(OC)cc1Cl |c:8|
BDBM54797 COc1ccc(NC(=S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c(c1)[N+]([O-])=O
BDBM55412 Oc1ccc(cc1)N1C(=O)\C(=C\c2ccc(cc2)[N+]([O-])=O)C=C1c1ccccc1 |c:23|
BDBM55029 Cc1ccc(cc1)C(CCN(Cc1ccccc1)C(=O)c1ccco1)c1ccco1
BDBM55035 [O-][N+](=O)c1c[c-](Cc2ccccc2)cc(\C=[NH+]\c2ccc(cc2)N2CCOCC2)c1=O
BDBM54271 Brc1cccc(c1)C(=O)NC(=S)N1CCN(Cc2ccc3OCOc3c2)CC1
BDBM54326 CC(C=Cc1ccccc1)=NNC(=O)c1cccc(Br)c1 |w:10.11,3.3|
BDBM58116 CCCCCCC(=O)NNC=C1C(=O)NC(=S)N(C(C)CC)C1=O |w:10.9|
BDBM57848 Cc1cc2nc(sc2cc1C)-n1c(O)c[nH]c1=S
BDBM58076 CC(C)c1cc(NCc2ccccn2)n2nc(C)c(-c3ccccc3)c2n1
BDBM58163 Cc1ccc2nc(sc2c1)-n1c(O)c[nH]c1=S
BDBM57258 COc1cccc(CN=Nc2nc(Nc3ccccc3)nc(n2)-n2nc(C)cc2C)c1O |w:9.9|
BDBM56999 Fc1cccc2sc(Nc3nnc(o3)-c3ccco3)nc12
BDBM57142 [H]C12CC3([H])CC([H])(C1)C(C(=O)OCCc1sc[n+](CC(=O)c4ccc(Br)cc4)c1C)C([H])(C2)C3 |TLB:10:9:5:1.8.2,THB:10:9:3.34.5:1.33.8,33:31:5:1.8.2,33:1:31.9.34:5,2:1:9:3.34.5,(1.92,.06,;2.25,1.56,;.74,1.49,;2.03,2.23,;3.04,1.07,;2.03,3.72,;3.32,4.46,;3.32,6,;2.25,3.17,;4.61,3.72,;5.69,4.81,;5.3,6.3,;7.18,4.41,;8.27,5.5,;9.76,5.1,;10.85,6.19,;12.37,5.95,;13.07,7.32,;11.98,8.41,;12.22,9.93,;13.66,10.48,;14.85,9.51,;13.9,12,;15.34,12.56,;15.58,14.08,;14.38,15.05,;14.62,16.57,;12.94,14.49,;12.7,12.97,;10.61,7.71,;9.23,8.41,;4.61,2.23,;6.08,1.78,;3.65,.83,;3.32,1.77,)|
BDBM57399 CCOc1cc(\C=C/[N+]([O-])=O)ccc1OCC(=O)Nc1ccccc1C
BDBM57489 COc1cccc(c1)C(=O)NC(=S)N1CCN(CC1)c1ccc(cc1[N+]([O-])=O)C(F)(F)F
BDBM57360 [O-][N+](=O)c1cc(Cl)c[c-](C[NH+]=Nc2ccccn2)c1=O |w:10.9|
BDBM57420 Cc1cc(O)c(NC(=S)NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc1C
BDBM60777 COc1ccccc1N1C(=O)C=C(Sc2nc(C)cc(C)n2)C1=O |t:12|
BDBM60247 CC1SC(=N)N(C1=O)c1ncc(Cc2cccc(C)c2)s1
BDBM60214 Clc1ccc(cc1)C(=O)Nc1nnc(o1)-c1ccccc1
BDBM60216 Cc1cccc(c1)-c1nnc(NC(=O)c2ccc(Cl)cc2)o1
BDBM60225 COc1ccc(cc1)-c1nnc(NC(=O)c2ccc(F)cc2)o1
BDBM60246 Fc1ccc(Cc2cnc(s2)N2C(=N)SCC2=O)cc1
BDBM60230 Clc1c(sc2cc(Cl)ccc12)C(=O)Nc1nccs1
BDBM60244 Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=NN1C(=O)c2cccc3cccc(C1=O)c23 |w:15.17|
BDBM59086 CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC |w:27.27,8.7,14.14,21.20|
BDBM58432 CN(N=Cc1cc(Br)cc(Br)c1O)c1cccc(n1)C(F)(F)F |w:2.1|
BDBM58449 CC(=NNC(=S)NCCc1ccccc1)c1ccc(Cl)cc1Cl |w:2.2|
BDBM58505 Cc1cccc(C=NNC(=O)c2ccccc2OCc2cccc(Br)c2)n1
BDBM63084 [O-][N+](=O)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1ccccn1
BDBM63274 O=C(Cc1ccccc1)Nc1cccc(c1)N1C(=O)C=CC1=O |c:21|
BDBM61638 CC(NC(=O)C(=C\c1ccc(o1)[N+]([O-])=O)\C#N)c1ccccc1
BDBM61490 [O-][N+](=O)c1cc(ccc1Oc1ccccc1C(=O)Nc1ccccc1Cl)C(F)(F)F
BDBM61441 CC1=NOC(=O)\C1=C/c1ccc(o1)-c1cccc(Cl)c1 |t:1|
BDBM66015 [O-][N+](=O)c1ccc(nc1)S(=O)(=O)c1cccc(c1)C(F)(F)F
BDBM66182 CCN(CC(=O)NC(C)(C)C)Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1
BDBM66070 O=C(c1ccccc1)c1ccccc1N1C(=O)C=CC1=O |c:19|
BDBM66425 CN(c1ccccc1)c1ccc(\C=C\[N+]([O-])=O)cc1
BDBM66426 Cc1cc(N2C(=O)C=CC2=O)c(cc1C)[N+]([O-])=O |c:7|
BDBM66034 Cc1ccc(O)c(c1)N=Nc1nccs1 |w:8.8|
BDBM65879 CCOC(=O)c1c(NC(=S)NC(=O)N(C)C)scc1-c1ccc(C)o1
BDBM65996 [O-][N+](=O)c1ccc(=O)[c-](C[NH+]=Nc2ccccn2)c1 |w:10.9|
BDBM66051 Cc1ccc(NC(=O)c2ccc(Cl)c(c2)N2C(=O)C=CC2=O)cc1 |c:19|
BDBM64573 O=C(Nc1nnc(o1)-c1ccc2CCCCc2c1)c1ccccc1
BDBM65372 [#6]-c1c(-[#7]\[#7]=[#6]-2\[#6](=O)-[#6]C([#6])([#6])[#6]-[#6]-2=O)c(=O)n(-c2ccccc2)n1-[#6]
BDBM64560 Clc1cc(Cl)c2cccnc2c1OC(=O)c1ccco1
BDBM64660 CC(=O)NC(c1ccc(C)cc1)c1cc([N+]([O-])=O)c2cccnc2c1O
BDBM65447 COc1ccc[c-](C[NH+]=Nc2nc(Nc3ccc(cc3)[N+]([O-])=O)nc(n2)N2CCCC2)c1=O |w:9.9|
BDBM65323 Oc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl
BDBM63623 CN(C)CCCNC(=O)C(\NC(=O)c1ccc(C)cc1)=C\c1ccc(o1)-c1ccc(Br)cc1
BDBM67953 Oc1cc(Sc2nnnn2-c2ccccc2)c(O)n1-c1cccc(Cl)c1
BDBM67975 [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1
BDBM68106 CS(=O)(=O)c1ccc(c(c1)[N+]([O-])=O)S(=O)CC(=O)OCc1ccccc1
BDBM67286 CC1CCCN(CC(=O)c2ccc(Cl)c(Cl)c2)C1
BDBM67308 Cc1ccc(cc1)C(C[N+]([O-])=O)Sc1ccc(N)cc1
BDBM67184 CC(C)CNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C
BDBM67160 CCOC(=O)C1C(c2cccs2)C2=C(CC(CC2=O)c2cccs2)N=C1C |c:27,t:13|
BDBM67169 COc1cc(\C=C\c2ccc3cccc(OC)c3n2)c(OC(C)=O)c(c1)[N+]([O-])=O
BDBM67390 OCCN(Cc1ccccc1)C(=O)C[C@H]1C\C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](CNC1=O)c1ccccc1 |t:17|
BDBM67192 CN1C(=c2sc(=C3C(Nc4ccccc4)=NN(C3=O)c3ccccc3)n(C)c2=O)C(C)(C)c2ccccc12 |w:2.1,6.6,c:15|
BDBM67287 CCN(CC)c1nc(C)c(s1)C(=S)Nc1cc(ccc1Cl)[N+]([O-])=O
BDBM70948 COC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(C1)c1ccc(Cl)cc1 |t:4|
BDBM71432 COc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccc(O)cc2)C(=O)c2ccccc12 |w:11.11,t:14|
BDBM70626 [O-][N+](=O)c1cc(cc(c1-n1nnc2ccccc12)[N+]([O-])=O)C#N |(11.73,-1.32,;10.22,-1.63,;9.74,-3.1,;9.19,-.49,;9.67,.98,;8.64,2.12,;7.13,1.8,;6.65,.34,;7.68,-.81,;7.2,-2.27,;8.1,-3.51,;7.2,-4.75,;5.75,-4.28,;4.41,-5.05,;3.08,-4.28,;3.08,-2.74,;4.41,-1.97,;5.75,-2.74,;5.19,.82,;4.87,2.33,;4.04,-.21,;9.12,3.59,;9.6,5.05,)|
BDBM70339 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N1CCN(CCO)CC1)c1cccnc1
BDBM70782 Cc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 |w:9.9,t:6|
BDBM72561 Cc1ccc(NN2C(=O)C=C(C2=O)c2ccccc2)cc1 |c:9|
BDBM72680 CN1C(=O)C(C2CC(N=N2)c2ccc(Cl)cc2)C(=O)N(C)C1=O |c:8|
BDBM72125 CCOC(=O)c1c(C)c(C)sc1N1C(=O)C=CC1=O |c:16|
BDBM76305 Oc1ccc(Cl)c2cccnc12
BDBM78414 CN1CCN(CC1)c1ccccc1NC(=O)c1ccc(o1)-c1cccc(Cl)c1
BDBM78582 Cl.C1CCC(CC1)c1ccc2n3CCCNC4CCCc(c34)c2c1
BDBM78873 [#7]\[#6](-[#7])=[#7]\[#7]=[#6]-c1ccc2cccc(-[#8]-[#6]-c3ccccc3)c2n1 |w:4.3|
BDBM78218 CCOC(=O)\C=C\C(=O)Nc1cccc(c1)[N+]([O-])=O
BDBM77587 OC(=O)c1ccc(cc1)N=NC=CCc1ccc(o1)[N+]([O-])=O |w:9.9,12.13|
BDBM78173 [O-][N+](=O)c1ccc(cc1)C(=O)NC(=S)Nc1ccccc1N1CCCC1
BDBM78188 CCCOc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1
BDBM78043 COc1ccc(cc1)-n1c(O)cc(Sc2nnc(o2)-c2ccccc2)c1O
BDBM79969 Oc1cc(Sc2nnc(o2)-c2ccccc2O)c(O)n1-c1ccccc1
BDBM79970 Oc1cc(Sc2nnnn2C2CCCCC2)c(O)n1-c1ccccc1
BDBM79971 [#6]-[#6]-[#6]-[#6](=O)-[#7]1-c2ccccc2\[#6](=[#6]-2\[#16]-[#6](-[#6](=O)-[#8]-[#6])=[#6](-[#16]-2)-[#6](=O)-[#8]-[#6])-[#6](=S)C1([#6])[#6] |c:20|
BDBM79972 CC(CC1CC2=C(CC1(C)C)C(C)(C)CCC2)=NNC(N)=S |w:17.19,c:5|
BDBM79973 O=C(N1CCN(CC1)c1nc(-c2ccccc2)c2CCCCc2c1C#N)c1ccccc1
BDBM79974 [H]C12[#6]=[#6]C([H])([#6]-3-[#6]1-[#6](=O)-[#7]-[#6]-3=O)\[#6]2=[#6](/c1ccc(-[#6])cc1)-c1ccc(-[#6])cc1 |c:2,TLB:11:6:13:2.3,THB:8:7:13:2.3|
BDBM79968 Oc1c(C=NCc2ccncc2)sc2ccccc12 |w:4.4|
BDBM79975 S=C(Nc1ccccc1)c1ccccn1
BDBM79976 Cc1cc(ccc1NC(=S)NC(=O)Cc1ccccc1)[N+]([O-])=O
BDBM79977 CCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O |c:5|
BDBM79978 [H]C12CC3([H])CC([H])(C1)CC(CCC(C)=NNC(N)=S)(C2)C3 |w:15.16,TLB:8:1:21:6.9.5,8:6:21:1.20.2,THB:5:6:20:3.21.2|
BDBM79979 COc1ccccc1C(=O)NC(N)=Nc1nc2ccccc2o1 |w:13.14|
BDBM79980 CS(=O)(=O)c1cc(c(Sc2nc3ccccc3[nH]2)c(c1)[N+]([O-])=O)[N+]([O-])=O
BDBM79981 C=CCN(CC=C)C(=S)NC(=O)c1ccc(cc1)-c1ccccc1
BDBM79982 CCCOc1cccc(c1)C(=O)NC(=S)Nc1cccc(c1)C(F)(F)F
BDBM79983 FC(F)(F)c1cnc(c(Cl)c1)-n1ccnc1SCC(=O)c1ccc(Cl)cc1
BDBM79984 FC(F)(F)c1cnc(c(Cl)c1)-n1ccnc1SCC(=O)c1ccc(Br)cc1
BDBM79985 Cc1cccc(NC(=S)NN=Cc2ccc(s2)[N+]([O-])=O)c1 |w:10.9|
BDBM79986 CC(C)Oc1cccc(c1)C(=O)NC(=S)Nc1cccc(c1)C(F)(F)F
BDBM79987 Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)c1
BDBM79988 CC(=NNC(=O)C1CCCN(C1)S(=O)(=O)c1ccccc1)c1ccccn1 |w:2.2|
BDBM79989 Fc1ccc(cc1)C(=O)Nc1nc(c(o1)-c1ccccc1)-c1ccccc1
BDBM79990 CCCCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
BDBM79991 CCOc1ccc(cc1)C(=O)NN=Cc1cccc2cccnc12
BDBM79992 Cc1ccc(cc1[N+]([O-])=O)C(=O)Oc1ccc(Cl)c2cccnc12
BDBM79993 [O-][N+](=O)c1cc(ccc1N1CCN(CC1)C(=S)NC(=O)c1cccs1)C(F)(F)F
BDBM79994 CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
BDBM79995 CC1=NN(C(=O)\C1=C\NN1C(=O)c2ccc3CCc4ccc(C1=O)c2c34)c1ccccc1 |t:1|
BDBM80028 Cc1nn(-c2ccccc2)c2sc(cc12)C(=O)N(CC(=O)NC(C)(C)C)Cc1ccco1
BDBM80029 COCCN=c1scc(-c2ccc3OCC(=O)Nc3c2)n1N=C(C)c1ccc(O)cc1 |w:21.23,4.3|
BDBM80031 O=C(CSc1cccc2cccnc12)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
BDBM80030 NC(SCC=C)=N[NH+]=C[c-]1cc(Br)cc([N+]([O-])=O)c1=O |w:7.6,1.0|
BDBM80032 Cc1cc(C)nc(NNC=C2C(=O)CC(CC2=O)c2ccc(F)cc2)n1 |(5.75,-8.44,;5.75,-6.9,;4.41,-6.13,;4.41,-4.59,;3.08,-3.82,;5.75,-3.82,;7.08,-4.59,;8.41,-3.82,;8.41,-2.28,;9.75,-1.51,;9.75,.03,;11.08,.8,;12.42,.03,;11.08,2.34,;9.75,3.11,;8.41,2.34,;8.41,.8,;7.08,.03,;10.52,4.44,;12.06,4.44,;12.83,5.78,;12.06,7.11,;12.83,8.44,;10.52,7.11,;9.75,5.78,;7.08,-6.13,)|
BDBM80033 [H][C@]12C[C@@]3(CC[C@]4(C)C(=CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@@]45C)[C@]3([H])C[C@@]1(C)CO)C(=O)O2 |c:8|
BDBM80034 Cc1ccc(cc1)C(=O)NNC(=S)NC(=O)c1ccccc1
BDBM80065 Cc1cc(C)cc(c1)N1C(=O)C=CC1=O |c:12|
BDBM80066 Cc1c(cc(cc1[N+]([O-])=O)N1C(=O)C=CC1=O)[N+]([O-])=O |c:14|
BDBM80067 O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1 |t:3|
BDBM80068 CC(=O)Oc1ccccc1C(=O)\C=C\c1cccc(c1)[N+]([O-])=O
BDBM80069 CCOC(=O)c1cc(cc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O)[N+]([O-])=O
BDBM80070 BrC1=C(C(=C(C1=O)c1ccccc1)c1ccccc1)c1ccccc1 |c:3,t:1|
BDBM80071 COC(=O)C1C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC |c:33,t:23|
BDBM80072 CC(N=Nc1ccc2ccccc2n1)c1ccccc1O |w:2.1|
BDBM80073 [O-][N+](=O)c1ccc[c-](C[NH+]=Nc2ccc3ccccc3n2)c1=O |w:10.10|
BDBM79996 FC(F)Oc1ccc(cc1)N1C(=O)C=CC1=O |c:14|
BDBM79997 CC1C(N(C)C(C(C)C1(O)C#Cc1ccccc1)c1ccccc1)c1ccccc1
BDBM79998 CC(C)C(=O)NC(c1ccc(C)cc1)c1cc([N+]([O-])=O)c2cccnc2c1O
BDBM79999 CC(C)(C)c1ccc2OCC(Oc2c1)C(=O)NN=Cc1ccccn1
BDBM80000 [#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#7]\[#6]=[#6]-1\[#6](=O)-[#7](-[#6]-[#6])-[#6](=S)-[#7](-[#6]-[#6])-[#6]-1=O
BDBM80037 CCN(CC)CCn1c(NC(=O)c2ccccc2O)nc2ccccc12
BDBM80038 ClC1=C(NC(=O)c2ccccc2)C(=O)C(Cl)=C(NC(=O)c2ccccc2)C1=O |c:1,t:16|
BDBM80039 CN(C)CCSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1
BDBM80040 CN(C)C(CNc1ccc(cn1)C(F)(F)F)c1ccccc1
BDBM80041 CC1Cc2cc(ccc2N1C(C)=O)S(=O)(=O)N1CCCC(C1)C(=O)Nc1cccc(Cl)c1
BDBM80042 Clc1ccc(OCC(=O)NN=Cc2cccc3cccnc23)cc1
BDBM80043 N(c1n[n+](c(\C=C\c2ccccc2)s1)-c1ccccc1)c1ccccc1
BDBM80044 Nc1c(cc(NC(=O)c2ccccc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
BDBM80045 NC(=O)c1c(NC(=O)c2ccc(o2)[N+]([O-])=O)sc2CCCCc12
BDBM80046 CC(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc3OCOc3c2)c1
BDBM80001 Cc1ccc(C)c2sc(NC(=O)c3nc4ccccc4s3)nc12
BDBM80002 COc1cccc(c1)-c1nnc(NC(=O)c2ccc(Cl)s2)o1
BDBM80003 CCCCn1c(N)c(C(=S)NC(=O)CC(C)(C)C)c(=O)n(C)c1=O
BDBM80004 CCCCn1c(N)c(C(=S)NC(=O)CC(C)C)c(=O)n(C)c1=O
BDBM80005 O=C(NC(=S)N(CCc1ccccc1)CCc1ccccc1)c1ccco1
BDBM80006 O=C(NNC(=O)c1ccccc1)c1cc(nn1-c1ccccc1)-c1ccccc1
BDBM80007 CC1Cc2ccccc2N1C(=S)NC(=O)c1cccc(Br)c1
BDBM80008 [O-][N+](=O)c1ccc(N2CCCCC2)c(c1)C(=O)Nc1nnc(s1)C1CC1
BDBM80009 [O-][N+](=O)c1cccc(\C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)c1
BDBM80035 Oc1ccc[c-](C[NH+]=Nc2ccc(cc2)[N+]([O-])=O)c1=O |w:8.8|
BDBM80036 Clc1ccc(OC(=O)c2cccnc2)c2ncccc12
BDBM80074 ClC1=CC(C=CC1N=O)=C(C#N)c1ccc(Cl)cc1 |w:3.2,c:4,t:1|
BDBM80075 COC1=C(Br)C(=O)c2ncccc2C1=O |c:2|
BDBM80076 COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O |c:2,21|
BDBM80077 CC(OC(C)=O)C1C2=C(C(=O)CC1(C)O)C(=O)c1c(O)c(ccc1C2=O)-c1ccc2C(=O)C3=C(C(=O)CC(C)(O)C3C(C)OC(C)=O)C(=O)c2c1O |c:7,t:35|
BDBM80078 CC1OC(CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O |c:9|
BDBM80047 CC(C)Cc1nnc(NC(=O)c2cc(ccc2N2CCOCC2)[N+]([O-])=O)s1
BDBM80048 CC(Oc1ccccc1)C(=O)Nc1nc(cs1)-c1ccccn1
BDBM80079 Brc1cn(CC2(CC(=C)C(=O)O2)c2ccc(cc2)-c2ccccc2)c(=O)[nH]c1=O
BDBM80080 CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O |c:9|
BDBM80081 CN(C)c1ccc(Cc2cc3c(O)ccc(O)c3cc(Cc3ccc(cc3)N(C)C)c2=O)cc1
BDBM80082 COC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1
BDBM80083 COC(=O)C1=C(SC2(S1)c1ssc(=O)c1SC(C(=O)OC)=C2C(=O)OC)C(=O)OC |c:22,t:4|
BDBM80084 O=C(OCc1ccccc1)N(CCCCN(CCCNCc1ccccc1)C(=O)OCc1ccccc1)CCCNCc1ccccc1
BDBM80085 I\[#6](I)=[#6]-1/[#6](=O)-c2ccccc2-c2ccccc-12
BDBM80086 CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]31C)C(=O)n1ccnc1 |t:17,21|
BDBM80087 CCN1CCC(O)(\C=C\c2ccc(C)cc2)C(C1)C(=O)C=Cc1ccc(C)cc1 |w:20.21|
BDBM80010 [O-][N+](=O)c1ccc(=O)[c-](C[NH+]=Nc2nnn[nH]2)c1 |w:10.9|
BDBM80011 CN(C)c1nc(Nc2ccc(F)cc2)nc(N=NCc2ccccc2O)n1 |w:16.16|
BDBM80012 Cc1ccc(NC(=S)NNC(=O)Nc2ccccc2)cc1
BDBM80088 CCCCC=C1CCC(CN(C)C)C1=O |w:4.3|
BDBM80089 COc1ccc(C=C2CCC(CN3CCOCC3)C2=O)cc1 |w:6.5|
BDBM80013 CC(C=CC1=C(C)CCCC1(C)C)=NNC(=O)c1ccncc1 |w:13.14,3.3,c:4|
BDBM80014 [O-][N+](=O)c1ccc(=O)[c-](C=[NH+]NC(=O)Nc2ccccc2)c1 |w:10.10|
BDBM80015 CC1SC(=N)N(C1=O)c1ncc(Cc2ccc(C)cc2)s1
BDBM80049 FC(F)(F)c1nc2cccc3cccc([nH]1)c23
BDBM80050 CCOC(=O)N1CCN(CC1)C(=O)C1CCN(CC1)C(=O)c1ccccc1C
BDBM80051 CC(C)(O)[C@H](O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CCC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]21C
BDBM80052 CN(CC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)\C=C\c1ccccc1
BDBM80090 COc1cccc(C=C2CCC(CN(C)C)C2=O)c1 |w:7.6|
BDBM80091 CCC(=O)OCOc1ccc(C=C2CCC(CN(C)C)C2=O)cc1 |w:11.10|
BDBM80092 CC[N+]1(C)CCC(O)(\C=C\c2ccccc2)C(C1)C(=O)C=Cc1ccccc1 |w:20.21|
BDBM80016 [#6]-[#6]-[#6]-[#6]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#7]/[#7]-[#6](=S)-[#7]-[#6]-[#6]-c1ccccc1
BDBM80017 CCc1ccccc1OCC(=O)Nc1nc(cs1)-c1cccnc1
BDBM80018 Cc1cc(C)c(OCC(=O)Nc2nc(cs2)-c2ccccn2)c(C)c1
BDBM80053 CCOc1ccc(CN=Nc2ccc(cc2[N+]([O-])=O)S(=O)(=O)Nc2ccccc2C(O)=O)cc1OC |w:9.9|
BDBM80093 CN(C)CC1CCCC(=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C1=O |w:9.9|
BDBM80094 C\C=C(/C)C(=O)OC1[C@H](OC(C)=O)C2(CO)[C@H](O)C[C@]3(C)C(=CCC4C5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)C5CCC34C)C2CC1(C)C |c:21|
BDBM80095 CCOC(=O)c1cc(nc2c(O)cccc12)-c1ccccc1
BDBM80019 CCN(CC)CCNC(=S)NC(=O)c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1
BDBM80020 Cc1ccc(C)c(c1)-c1csc(NC(=O)c2cnccn2)n1
BDBM80021 COc1ccc(cc1OC)-n1c(O)c(CN=Nc2nc(C)cc(C)n2)c2ccccc2c1=O |w:15.15|
BDBM80022 [#6]C([#6])([#6])[#6]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#7]/[#7]-[#6](=S)-[#7]-[#6]-c1ccccc1
BDBM80023 CCN(CC(=O)NC(C)(C)C)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12
BDBM80024 Cc1cc(C)n(n1)-c1nc(C)cc(N=NCc2ccc(F)cc2)n1 |w:13.13|
BDBM80054 CCOc1ccc(CN=Nc2ccc(cc2[N+]([O-])=O)S(=O)(=O)Nc2ccccc2C(O)=O)cc1 |w:9.9|
BDBM80055 OS(=O)(=O)CCN1C(=S)S\C(C1=O)=C1\C(=O)N(CC(=O)Nc2cccc(c2)C(F)(F)F)c2ccccc12
BDBM80056 COc1cc(CN=Nc2ccc(cc2[N+]([O-])=O)S(=O)(=O)Nc2ccccc2C(O)=O)ccc1OCC=C |w:7.7|
BDBM80057 CC(=O)Nc1ccc(Sc2ccc(o2)[N+]([O-])=O)cc1
BDBM80058 Oc1c(Cl)c(N=CCc2ccccc2)c(O)c2ccccc12 |w:5.4|
BDBM80059 [O-][N+](=O)c1ccc(N=[NH+]C[c-]2ccccc2=O)nc1 |w:7.6|
BDBM80060 Cc1[nH]c2ccccc2c1C1=CC(=O)C=CC1=O |c:16,t:12|
BDBM80061 CC(=O)OC1CCC2(C)C3CCC4(C)C(C\C(=C(/OC(C)=O)C(F)(F)F)C4=O)C3CC=C2C1 |c:32|
BDBM80062 FC(F)(F)c1ccc(\C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1
BDBM80063 COCC(C)n1c(cs\c1=N/c1ccc(OC(F)F)cc1)-c1ccc2OCC(=O)Nc2c1
BDBM80064 CN(C)c1c(cc(cc1[N+]([O-])=O)N1C(=O)C=CC1=O)[N+]([O-])=O |c:16|
BDBM80025 Cc1cc(O)c(cc1O)-c1cc(O)c(C)cc1O
BDBM80026 Cc1nn2c(NCc3ccccn3)cc(C)nc2c1-c1ccc(Cl)cc1
BDBM80027 O=[#6]1-[#7]-[#6](=S)-[#7]-[#6](=O)\[#6]-1=[#6]\c1cccc2cc3ccccc3cc12
BDBM79022 CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12 |w:5.4,9.8|
BDBM50037814 OCC1NC(CO)C(O)C1O
BDBM50065297 CC(C)c1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
BDBM50071058 C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
BDBM50075942 CC(=O)N[C@H]1C(O)O[C@H](C(O)CO)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
BDBM50073992 CC1(C)O[C@@H]2O[C@@H]3[C@@H](ON=C3CO)[C@@H]2O1 |c:9|
BDBM50079267 Nc1c(cc(c2ccccc12)S([O-])(=O)=O)\N=N\c1ccc(cc1)-c1ccc(cc1)\N=N\c1cc(c2ccccc2c1N)S([O-])(=O)=O
BDBM50104301 C[C@H](O)NC[C@H]1NC[C@H](O)[C@@H]1O |r|
BDBM50104388 CCOC(=O)c1cc(oc1C)C1NCC(O)C1O
BDBM50104412 CC1CNC[C@H](O)C1O
BDBM50104296 OC(O)CC1NCC(O)C1O
BDBM50105976 Oc1cc(c2ccccc2c1N=Nc1ccc2ccccc2c1O)S(O)(=O)=O |w:12.14|
BDBM50105977 Oc1ccc2ccccc2c1N=Nc1c(O)cc(c2ccccc12)S(O)(=O)=O |w:11.12|
BDBM50111585 Oc1ccc(cc1)N=Nc1ccc(Br)cc1 |w:8.9|
BDBM50111589 [#8-]-[#6](=O)-c1ccccc1\[#6](=[#6]-1\[#6]=[#6](I)-[#6](=O)-[#6](I)=[#6]-1)-c1cc(I)c(-[#8-])c(I)c1 |c:18,t:12|
BDBM50111591 Oc1ccc(cc1O)-c1csc(Nc2ccc(F)cc2F)n1
BDBM50111592 Oc1c2c(cc(Cl)cc2=C)s\c1=c1\sc2cc(Cl)cc(=C)c2c1O
BDBM50111596 Oc1ccccc1\C=N\NC(=O)C(=O)N\N=C\c1ccccc1O
BDBM50111606 [O-]c1c(I)cc2c(Oc3c(I)c([O-])c(I)cc3C22OC(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)c1I
BDBM50111607 Clc1ccc2sc(Sc3nnc(NC(=O)c4ccc(Cl)c(Cl)c4)s3)nc2c1
BDBM50153478 CC(=O)NC1CC(CO)C(O)C(O)C1O
BDBM50153476 CO[C@@H]1CC2COC([C@H]2NC2CC(CO)C(O)C(O)C2O)C1O |TLB:1:2:8:6.5,9:8:21.2.3:6.5,THB:22:21:8:6.5|
BDBM50154618 Brc1ccc2NC(=O)\C(=C/C(=O)c3ccccc3)c2c1
BDBM50163439 OC[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
BDBM50163440 OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O |r|
BDBM50182798 O[C@H]1CNC[C@@H](O)[C@@H]1O |r|
BDBM50182795 CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
BDBM50214378 CC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
BDBM50214379 OC[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
BDBM50214382 OC[C@@H]1C[C@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
BDBM50214383 C[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
BDBM50214377 C[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12
BDBM50240725 OC[C@H]1NCC[C@@H](O)[C@@H]1O |r|
BDBM50246569 COC(=O)CCCCCNC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(cccc12)N(C)C |r|
BDBM50279832 OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
BDBM50279833 OC[C@H]1OC[C@@H](O)[C@H]1O
BDBM50279834 OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
BDBM50279835 OC[C@H]1OC[C@@H](O)[C@@H]1O
BDBM50279836 O[C@@H]1COC[C@H]1O
BDBM50279837 O[C@H]1COC[C@@H](O)[C@@H]1O
BDBM50292389 OC[C@H]1NCC[C@H](O)[C@@H]1O |r|
BDBM50288852 COC1CNCC(O)C1O
BDBM50288853 CCCCN1CC(C)C(O)C(O)C1
BDBM50288854 OC1CNCC(=C)C1O
BDBM50288855 CCCCN1CC(O)C(O)C(O)C1
BDBM50287006 O[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O
BDBM50298560 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)n1cc(nn1)-c1ccccc1 |r|
BDBM50306549 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cc(nn1)-c1ccccc1 |r|
BDBM50299749 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,TLB:21:22:19.20.25:26,THB:21:20:26:27.22.23,23:22:19:25.24.26,23:24:19:27.21.22|
BDBM50312526 CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50312527 OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,TLB:21:22:20.25.19:26,THB:21:20:22.23.27:26,23:22:19:25.24.26,23:24:21.22.27:19|
BDBM50335393 CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335394 CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335395 CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335396 CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335397 CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335398 CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50335399 CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50332191 CN(C)c1ccc(\C=c2/c3cc(ccc3n3[n+](C)c(cc23)-c2ccccc2)[N+]([O-])=O)cc1
BDBM50335381 CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335382 CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335383 CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335384 CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335385 CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335386 CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
BDBM50335387 CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50335388 CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50335389 CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50335390 CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50335391 CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50335392 CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50358321 CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O |r,t:10|
BDBM50356096 CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCNC(=O)CCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
BDBM50356097 COC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(cccc12)N(C)C |r|
BDBM50350758 OC[C@H]1CNC[C@@H](O)[C@H]1O |r|
BDBM50367332 N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
BDBM50365006 O[C@H]1C=C[C@@H](O)[C@H](O)[C@H]1O |r,c:2|
BDBM50369776 [O-][N+](=O)c1ccc(NN2C(=O)C3C(C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c(c1)[N+]([O-])=O |t:19,TLB:9:11:23:19.17,20:19:23:11.12,THB:13:12:23:19.17,18:17:23:11.12|
BDBM50403936 CCOC(=O)c1cc(oc1C)[C@H]1NC[C@@H](O)[C@H]1O |r|
BDBM50403937 CCN(CC)C(=O)c1cc(oc1C)[C@H]1NC[C@@H](O)[C@H]1O |r|
BDBM50403869 CC[C@H]1NC[C@H](O)[C@@H]1O |r|
BDBM50402978 O[C@H]1CNC[C@H]1O |r|
BDBM50150471 OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO |r|
BDBM50150472 NCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO |r|
BDBM50140062 Cc1ccc(C\N=C2/N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r|
BDBM50140059 CO[C@H]1[C@@H](CO)N=C(NCc2ccc(C)cc2)[C@H](O)[C@H]1O |r,t:6|
BDBM50140060 CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)N=C1NCc1ccc(C)cc1 |r,c:10|
BDBM50140061 Cc1ccc(CNC2=N[C@H](CO)[C@H](O)[C@H](O)C2)cc1 |r,t:7|
BDBM50150470 CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO |r|
BDBM50204109 CCCCCCCCCCCCNC(=S)N1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50204110 CCCCCCNC(=S)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CO |r|
BDBM50204111 CCCCCCCCNC(=S)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CO |r|
BDBM50204112 CCCCCCNC(=S)N1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50204113 [H][C@]12CS\C(=N\CCCCCCCCCC)N1[C@H](CO)[C@@H](O)[C@@H]2O |r|
BDBM50204114 CCCCNC(=S)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CO |r|
BDBM50204204 CCCCCCCCCCCCNC(=S)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CO |r|
BDBM50204205 [H][C@@]12CS\C(=N\CCCCCCCCCC)N1[C@@H](CO)[C@H](O)[C@H]2O |r|
BDBM50204206 [H][C@@]12CS\C(=N\CCCCCCCCCCCC)N1[C@@H](CO)[C@H](O)[C@H]2O |r|
BDBM50204207 [H][C@@]12CS\C(=N\CCCCCC)N1[C@@H](CO)[C@H](O)[C@H]2O |r|
BDBM50204208 [H][C@@]12CS\C(=N\CCCC)N1[C@@H](CO)[C@H](O)[C@H]2O |r|
BDBM50204209 CCCCCCCCCCNC(=S)N1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50204210 CCCCCCCCCCNC(=S)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CO |r|
BDBM50204211 CCCCCCCCNC(=S)N1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO |r|
BDBM50204212 [H][C@]12CS\C(=N\CCCCCCCCCCCC)N1[C@H](CO)[C@@H](O)[C@@H]2O |r|
BDBM50220499 CCOC(=O)c1cc(oc1C)[C@@H]1NC[C@@H](O)[C@H]1O |r|
BDBM50220500 CC(C)NC(=O)c1cc(oc1C)[C@H]1NC[C@@H](O)[C@H]1O |r|