BindingDB logo
myBDB logout

656 SMILES Strings for Beta lactamase

Compound NameSMILES String
BDBM25469 [O-][N+](=O)c1ccc(Sc2cccc[n+]2[O-])c2nonc12
BDBM29681 OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12
BDBM29507 C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O |r,c:10|
BDBM29532 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:5.4,13.13|
BDBM31061 Clc1ccc(cc1)-n1nnnc1Sc1ncnc2sccc12
BDBM31063 CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
BDBM31074 COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1
BDBM31372 [O-][N+](=O)c1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1 |t:10|
BDBM33080 CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
BDBM33081 CN(CCO)c1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
BDBM33119 CCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+]([O-])=O
BDBM33120 CCCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+]([O-])=O
BDBM33098 OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
BDBM32910 COc1cc2OCOc2cc1\C=C\[N+]([O-])=O
BDBM33108 CC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+]([O-])=O
BDBM33180 Cc1nnc(Sc2cc(NCCCO)c([N+]([O-])=O)c3nonc23)s1
BDBM34188 CCOC(=O)CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccc(F)cc1
BDBM34180 COc1ccc(cc1OC)-c1cc(N)n(n1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
BDBM34183 CCOC(=O)CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
BDBM33355 Clc1cnn(-c2ccccc2)c(=O)c1Cl
BDBM33359 Cc1cccc(c1)-n1ncc(Cl)c(Cl)c1=O
BDBM32006 Cn1c2cccc3C(=O)c4ccccc4-c(c(NCCO)c1=O)c23
BDBM32050 O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
BDBM34751 COc1cc(OC)c(cc1OC)-c1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc12 |(10.68,5.5,;9.35,4.73,;9.35,3.19,;10.68,2.42,;10.68,.88,;12.01,.11,;13.35,.88,;9.35,.11,;8.01,.88,;8.01,2.42,;6.68,3.19,;6.68,4.73,;9.35,-1.43,;10.68,-2.2,;12.06,-1.38,;13.45,-2.17,;14.78,-1.39,;13.45,-3.77,;14.78,-4.55,;12.06,-4.56,;10.68,-3.74,;9.35,-4.51,;8.01,-3.74,;6.63,-4.56,;5.24,-3.77,;3.91,-4.55,;5.24,-2.17,;3.91,-1.39,;6.63,-1.38,;8.01,-2.2,)|
BDBM34800 CC1=C(C)C(C=CC1=O)=NOS(=O)(=O)c1ccc(C)cc1 |w:9.10,c:1,5|
BDBM34686 [#6]-[#6]1=[#6]-[#6](=O)-[#6]=[#6](-[#6])\[#6]-1=[#7]\[#8]S(=O)(=O)c1ccccc1 |t:1,5|
BDBM34692 Cc1oc-2c(c1C(=O)c1ccc(C)cc1)C(=O)C(=O)c1ccccc-21
BDBM34608 O=C1CCn2cnc3cccc4ccc1c2c34
BDBM35500 CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
BDBM37601 CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
BDBM37863 Cc1ccc(cc1)S(=O)(=O)n1[nH]c(=O)cc1NC(=O)c1cccs1
BDBM36894 O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc12
BDBM38499 S=c1[nH]nc(-c2ccccc2)n1C1CCCC=C1 |c:18|
BDBM37678 O=S(=O)(Nc1cccc2ncccc12)c1cccs1
BDBM37250 Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCCCCC1
BDBM37012 CN1\C(=C\C(=O)c2nc(ncc2Cl)S(C)(=O)=O)C(C)(C)c2ccccc12
BDBM41501 Cn1c2cccc3C(=O)c4ccccc4-c(c(NCCc4ccccc4)c1=O)c23
BDBM41046 COc1ccc(cc1OC)C(=O)c1sc2nc(ccc2c1N)-c1ccccc1
BDBM41051 Nc1c(sc2nc(ccc12)-c1cccs1)C(=O)Nc1nc2ccccc2s1
BDBM40973 OP(O)(=O)c1ccccc1OCCCCCOc1ccccc1P(O)(O)=O
BDBM41590 COc1ccc(cc1)-c1c(Sc2cccc(c2)C(F)(F)F)c2ccc(OC)cc2s1=O
BDBM41593 COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2)cn1 |w:11.11|
BDBM41594 COc1ccc(CS(=O)(=O)C(\Cl)=C(\Cl)C(=O)Nc2ccc(OC)nc2)cc1
BDBM41383 CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(o1)S(=O)(=O)Cc1c(F)cccc1Cl
BDBM41384 CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(o1)S(=O)(=O)Cc1cc(C)ccc1C
BDBM41585 CC(C)(C)C(=O)C(=C/c1cccc(c1)[N+]([O-])=O)\n1cncn1
BDBM41474 COCCCNc1c2-c3ccccc3C(=O)c3cccc([nH]c1=O)c23
BDBM41218 Clc1ccc(cc1)C(=O)CSc1nc(ccc1C#N)-c1ccco1
BDBM40948 OP(O)(=O)C(=C)c1cccc2ccccc12
BDBM39794 CN(C)c1ccc(\C=C\C(=O)c2cccc(Br)c2)cc1
BDBM40022 Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1
BDBM39880 CCNc1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
BDBM39597 OP(O)(=O)c1ccccc1OCc1ccccc1
BDBM43485 [H][C@@]12C[C@@H](C)[C@]3([H])C4OC4C(=O)[C@@]3(C)[C@@H](O)[C@]1([H])C(=C)C(=O)O2
BDBM43465 COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
BDBM43816 Brc1ccc2NC(=O)C3(NNc4ccccc4O3)c2c1
BDBM43818 CCN1\C(Oc2ccc(cc12)-c1ccccc1)=C\C=C\c1oc2ccc(cc2[n+]1CC)-c1ccccc1
BDBM43424 Clc1cnn(CC(=O)NCC2CCCCC2)c(=O)c1Cl
BDBM43506 CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
BDBM43509 COc1ccccc1-c1cc(nc(n1)S(C)(=O)=O)C(F)(F)F
BDBM43513 COC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
BDBM43524 CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccc(F)cc1
BDBM43226 O=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O |c:10|
BDBM43228 Cc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1 |c:8|
BDBM43230 OC(=O)c1ccccc1Sc1ncnc2sc3CCCc3c12
BDBM41607 Clc1ccccc1C(=O)OCn1ncc(Cl)c(Cl)c1=O
BDBM41609 Cc1ccc(cc1)C(=O)OCn1ncc(Cl)c(Cl)c1=O
BDBM42532 Clc1ccc(cc1)C(=O)C(=C\c1ccco1)\N1C=CC=CC1=C(C#N)C#N |c:19,21|
BDBM42060 Clc1cnn(CC(=O)N2CCN(CC2)S(=O)(=O)c2ccc3ccccc3c2)c(=O)c1Cl
BDBM46057 Fc1ccc2sn(-c3ccccc3)c(=O)c2c1
BDBM46079 Fc1ccc(cc1)-n1sc2ccccc2c1=O
BDBM46087 COc1ccc(cc1)-n1sc2ccc(F)cc2c1=O
BDBM45696 CSc1nc(SCC(O)=O)c2c3CC(C)(C)OCc3sc2n1
BDBM44437 CCn1nc(-c2ccccc2)c2nc3ccccc3nc12
BDBM44526 [O-][N+](=O)c1ccc(cc1)N(c1ccccc1)c1ccccc1
BDBM48011 [O-][N+](=O)\C=C\c1ccc2n(Cc3ccccc3)ccc2c1
BDBM46981 Clc1ncc(cc1Br)S(=O)(=O)N1CCc2ccccc12
BDBM48505 CCc1ccc(cc1)C(=O)Cn1ncc(Cl)c(Cl)c1=O
BDBM47440 Cc1nc(c(Br)n1Cc1ccc(Cl)c(Cl)c1)[N+]([O-])=O
BDBM47442 CNC(=O)c1nnsc1S(=O)c1ccc(Cl)cc1
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,)|
BDBM47429 Cc1nc2c(nc1Cl)n(C)c(=O)n(C)c2=O
BDBM47591 CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3ccccc23)c1
BDBM47803 Cc1cc(C)c2c(n1)sn(CC(=O)Nc1ccc(Cl)cc1)c2=O
BDBM47443 FC(F)(F)c1cnc(NCCN2C(=O)C=CC2=O)c(Cl)c1 |c:14|
BDBM47600 CCN(CC)c1ccc(\C=C\C(=O)c2ccc(Br)cc2)cc1
BDBM47632 CCN1\C(Oc2ccc3ccccc3c12)=C\C=C\c1oc2ccc3ccccc3c2[n+]1CC
BDBM47374 [#6]-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]-1=[#6]-[#6]-2=[#6]\[#6](-[#6]-[#6]-[#6]-2-[#6]-[#6]-1)=[#6](/C#N)C#N |t:6,8|
BDBM47222 Cc1c(Cl)c(nn1C)-c1n[nH]c(=S)n1-c1ccc(F)cc1
BDBM46768 CCCN1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCCCC1
BDBM46667 O=c1n(sc2ccccc12)-c1ccccc1
BDBM46457 CC(C)(C)C(=O)C(=C\c1cccc(c1)[N+]([O-])=O)\n1cncn1
BDBM46676 Clc1nss\c1=N/c1nncs1
BDBM46978 CC(=C)c1cc(NOS(=O)(=O)c2ccccc2)c(C)cc1O
BDBM46964 Clc1cnn(Cc2nnc(o2)-c2ccccc2Br)c(=O)c1Cl
BDBM51078 Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(C1=O)c23
BDBM51241 COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)\c1=N/C(=O)c1ccccc1
BDBM51028 COc1ccc(cc1OC)C(=O)c1sc2nc(C)cc(-c3cccs3)c2c1N
BDBM51030 CCCCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
BDBM51212 Oc1ccc2C(=O)N(Cc3ccco3)C(=O)c3cccc1c23
BDBM51064 Oc1n(-c2ccc(Cl)cc2)c(=O)c2c([nH]n(-c3ccccc3)c12)C(=O)c1ccccc1
BDBM51123 CCOC(=O)C1CCCN(C1)c1ccc([N+]([O-])=O)c2nonc12
BDBM51165 Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1ccccc1
BDBM50996 COc1ccc(cc1)C(=O)c1sc2nc(C)cc(-c3cccs3)c2c1N
BDBM51168 O=c1ccc2cc3CCCN4CCCc(c34)c2o1
BDBM51266 COc1ccccc1-n1c(O)c2n([nH]c(C(=O)c3ccccc3)c2c1=O)-c1ccccc1 |(5.39,4.42,;6.16,3.08,;5.39,1.75,;3.85,1.75,;3.08,.41,;3.85,-.92,;5.39,-.92,;6.16,.41,;7.7,.41,;8.61,-.83,;8.13,-2.3,;10.07,-.36,;11.53,-.83,;12.43,.41,;11.53,1.65,;12.01,3.12,;10.98,4.26,;13.51,3.44,;13.99,4.9,;15.5,5.22,;16.53,4.07,;16.05,2.61,;14.54,2.29,;10.07,1.18,;8.61,1.66,;8.13,3.12,;12.01,-2.29,;13.51,-2.61,;13.99,-4.07,;12.96,-5.22,;11.46,-4.9,;10.98,-3.44,)|
BDBM51269 CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23
BDBM51225 COc1ccc(\C=C2/CCCc3c2nc2ccccc2c3C(O)=O)cc1OC
BDBM50229 COc1ccc(cc1)C(=O)c1sc2nc(ccc2c1N)-c1ccc(OC)cc1
BDBM50164 CCOc1ccc(\C=C\[N+]([O-])=O)c2ccccc12
BDBM50605 COc1ccc(OC)c2C(=O)C(Cl)=C(Cl)C(=O)c12 |t:12|
BDBM50864 CCCCNc1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
BDBM50875 FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34
BDBM50652 Cc1cc2nc(C=Cc3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
BDBM50600 CC(=O)N(C1CCCCC1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:11|
BDBM50971 NS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C(\C#N)c2nc3ccccc3s2)o1
BDBM50972 CCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
BDBM49443 Cn1cccc1\C=C1/CCC\C(=C/c2cccn2C)C1=O
BDBM53440 COc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1 |t:7|
BDBM53465 Oc1cccc(Nc2cc(Cl)c3nonc3c2[N+]([O-])=O)c1
BDBM53605 ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
BDBM53797 O=C(\C(=C\c1ccco1)N1C=CC=CC1=C(C#N)C#N)c1ccccc1 |c:11,13|
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,)|
BDBM53070 CCOC(=O)c1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
BDBM53185 FC(F)(F)c1nc2cccc3ccc(C=O)c([nH]1)c23
BDBM53192 Nc1ccc2nc(-c3ccccc3)c(nc2c1)-c1ccccc1
BDBM53126 Oc1ccc2C(=O)N(C(=O)c3cccc1c23)c1ccc(Cl)cc1
BDBM53129 CN1C(=O)c2cccc3c(N)ccc(C1=O)c23
BDBM53032 CN(C)c1ccc(\C=C2\OC(=S)N(C)C2=O)cc1
BDBM52019 COc1ccccc1-n1c(n[nH]c1=S)-c1ccco1 |(3.08,-1.57,;4.41,-.8,;5.75,-1.57,;5.75,-3.11,;7.08,-3.88,;8.41,-3.11,;8.41,-1.57,;7.08,-.8,;7.08,.74,;8.33,1.64,;7.85,3.11,;6.31,3.11,;5.84,1.64,;4.37,1.17,;9.79,1.17,;10.27,-.3,;11.81,-.3,;12.28,1.17,;11.04,2.07,)|
BDBM52020 C[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2oc(=O)c(C)c(C)c12)C(O)=O
BDBM52021 CCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N[C@@H](C)C(O)=O)c12
BDBM52022 OC(=O)c1c2CSCn2c(c1C(O)=O)-c1ccc(Br)cc1
BDBM52023 Cc1ccc(cc1)-c1c(C(O)=O)c(C(O)=O)c2CSCn12
BDBM52024 OC(=O)COc1ccccc1C=Nn1c(n[nH]c1=S)C1CCCCC1 |w:12.13|
BDBM52025 COc1ccc2[nH]c(C(O)=O)c(CCN3C(=O)c4ccc(cc4C3=O)C(O)=O)c2c1
BDBM52026 OC(=O)c1ccccc1C(=O)c1cccc2ccccc12
BDBM51980 CCCCn1c(n[nH]c1=S)-c1sccc1C
BDBM51981 CC(=O)c1ccc(cc1)-c1ccc(Cn2c(C)nc3cc(N)c(C)nc23)cc1
BDBM51982 CCCn1c(n[nH]c1=S)C(C)C
BDBM51983 CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
BDBM51984 COc1ccc(cc1OC)-c1n[nH]c(=S)n1-c1ccc2OCCOc2c1
BDBM51798 COc1ccc(Cn2cc3c(nnc3c3cc(OC)c(OC)cc23)-c2ccc(F)cc2)cc1
BDBM51940 CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1
BDBM51941 COc1cccc(c1)-n1c(CNC(=O)OC(C)(C)C)n[nH]c1=S
BDBM51942 CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1
BDBM51943 COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
BDBM52027 Fc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1
BDBM52028 Fc1cccc(F)c1C(=O)Nc1nnc(SCC(=O)NCc2ccccc2)s1
BDBM51946 S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12 |(10.99,-1.19,;9.53,-1.67,;9.05,-3.14,;7.51,-3.14,;7.04,-1.67,;5.57,-1.19,;5.1,.27,;3.56,.27,;3.08,-1.19,;4.33,-2.1,;8.28,-.77,;8.28,.77,;6.95,1.54,;6.95,3.08,;8.28,3.85,;9.62,3.08,;10.99,3.91,;12.39,3.12,;12.39,1.51,;10.99,.72,;9.62,1.54,)|
BDBM51947 COc1ccc(cc1)C(=O)C1C(N(Cc2ccco2)C(=O)C1=O)c1cc(OC)ccc1OC
BDBM51948 Fc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccn1
BDBM51949 O=C(C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccn1)c1ccccc1
BDBM51950 OC(=O)C1Sc2[nH]c(=O)sc2C2C1C(=O)Oc1ccc(Cl)cc21
BDBM51944 S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1
BDBM51945 S=c1[nH]nc(-c2ccco2)n1Cc1ccccc1
BDBM51985 CC(=C)Cn1c(n[nH]c1=S)-c1cccs1
BDBM51986 [O-][N+](=O)c1ccccc1[CH+][N-]n1c(n[nH]c1=S)C(F)(F)F
BDBM51987 O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccco1
BDBM51989 Cn1c(n[nH]c1=S)-c1sccc1OCc1ccc(Cl)cc1Cl
BDBM51990 CCn1c(n[nH]c1=S)-c1nn(ccc1=O)-c1ccccc1
BDBM51991 OC(=O)c1cccc(NC(=S)NN=Cc2ccccc2OCc2cccc(Br)c2)c1 |w:12.11|
BDBM51992 OC(=O)c1cccc(NC(=S)NN=Cc2ccccc2OCc2ccc(Br)cc2)c1 |w:12.11|
BDBM52029 OC(=O)\C=C\c1nnc2c3ccccc3cnn12
BDBM52030 Fc1ccccc1\C=C1\Sc2ccc(cc2NC1=O)C(=O)NCCCN1CCOCC1
BDBM52031 O=C(N1CCC(CC1)N1CCCCC1)c1ccc2S\C(=C/c3ccccc3)C(=O)Nc2c1
BDBM52032 COc1ccc(OC)c(c1)C1C(C(=O)c2ccco2)C(=O)C(=O)N1Cc1cccnc1
BDBM52033 Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N[C@@H](Cc3ccccc3)C(O)=O)c12
BDBM52034 CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(O)=O)ccc12
BDBM52035 Cc1c(OCC(=O)N2CCC[C@@H]2C(O)=O)ccc2c(C)c(C)c(=O)oc12
BDBM52036 Cc1cc(OCC(=O)N2CCC[C@@H]2C(O)=O)c2c(C)c(C)c(=O)oc2c1
BDBM52037 CCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12
BDBM52038 Cc1c(C)c(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12
BDBM52039 Fc1ccccc1\C=C1/SC(=S)N(CCC(=O)NCCCn2ccnc2)C1=O
BDBM52040 Clc1ccc(cc1)C1=NN(C(C1)c1ccco1)C(=O)c1ccco1 |t:8|
BDBM52041 Cc1c(OCC(=O)N2CCC[C@@H]2C(O)=O)ccc2c3CCCc3c(=O)oc12
BDBM52042 Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12
BDBM52043 CCCCc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N3CCC[C@H]3C(O)=O)c12
BDBM52044 Fc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1
BDBM52045 O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCc1ccco1
BDBM52046 Clc1ccccc1CNC(=O)CSc1nnc(NC(=O)C2CC2)s1
BDBM52047 Cc1cccc(c1)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
BDBM52048 Fc1cccc(c1)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
BDBM52049 [O-][N+](=O)c1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
BDBM52050 Clc1ccc(Br)cc1C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1
BDBM52051 Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
BDBM52052 COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
BDBM51704 Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1ccc2c(cc(=O)oc2c1)C(F)(F)F)c1ccccc1
BDBM51988 CC(C)(C)c1ccc(COc2ccsc2C(O)=O)cc1
BDBM51998 CN(C)S(=O)(=O)c1cccc(NC(=S)NN=CC2CCC=CC2)c1 |w:15.14,c:20|
BDBM51951 CCOC(=O)N=S(N)(=O)c1ccccc1
BDBM51952 CCOC(=O)c1[nH]c(C(O)=O)c(CCC(=O)OC)c1C
BDBM51953 COc1ccc(cc1)-c1cc(nc(n1)N1CCN(C)CC1)C(F)(F)F
BDBM51993 CCc1n[nH]c(=S)n1N=Cc1ccc(NC(C)=O)cc1 |w:8.8|
BDBM51994 C=CCn1c(n[nH]c1=S)C1CC1
BDBM51995 S=c1[nH]nc(-c2cccs2)n1Cc1ccccc1
BDBM51954 OC(=O)Cn1cccc1C(=O)c1ccccc1
BDBM51955 S=c1[nH]nc(-c2ccccc2)n1CC1CCCO1
BDBM51956 Cc1ccc(cc1)-c1n[nH]c(=S)n1-c1ccccc1
BDBM51957 CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
BDBM51958 CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
BDBM51996 CC1CCCCC1n1c(n[nH]c1=S)-c1cccnc1
BDBM51997 COc1ccccc1-c1n[nH]c(=S)n1Cc1ccco1
BDBM51959 CCCCn1c(n[nH]c1=S)-c1ccoc1C
BDBM51960 Cc1oc(cc1COc1cc(C)cc2oc(=O)c3CCCCc3c12)C(O)=O
BDBM51999 S=c1[nH]nc(C2CC2)n1Cc1ccccc1
BDBM52000 Cc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)c2ccccc2n1
BDBM52001 Cc1cc(C)n(n1)-c1nc(SCC(O)=O)c2c3CC(C)(C)OCc3sc2n1
BDBM51961 CCCCn1c(n[nH]c1=S)-c1nn(C)cc1Cl
BDBM51962 CCCCn1c(n[nH]c1=S)-c1nn(C)c(C)c1Cl
BDBM52002 S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc2OCCOc2c1
BDBM52003 [O-][N+](=O)c1ccccc1C=C[CH+][N-]n1c(n[nH]c1=S)-c1ccccc1F |w:10.11|
BDBM52004 [H]C12CCC([H])(C1)C(C2)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S |TLB:9:7:6:3.2|
BDBM52005 S=c1[nH]nc(Cn2c(nc3ccccc23)-c2ccccn2)n1-c1ccc2OCCOc2c1
BDBM51963 CC(C)(C)C(=O)Nc1nnc(CSCc2ccccc2F)s1
BDBM51964 O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2sc3CCCc3c12
BDBM51965 CC(C)Cn1c(n[nH]c1=S)-c1ccco1
BDBM51966 S=c1[nH]nc(C2CC2)n1Cc1ccco1
BDBM51967 Cc1n[nH]c(=S)n1-c1cccc(C)c1C |(3.08,1.17,;4.54,1.64,;5.02,3.11,;6.56,3.11,;7.04,1.64,;8.5,1.17,;5.79,.74,;5.79,-.8,;7.12,-1.57,;7.12,-3.11,;5.79,-3.88,;4.46,-3.11,;3.12,-3.88,;4.46,-1.57,;3.12,-.8,)|
BDBM51968 Cc1nn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+]([O-])=O
BDBM51969 Cc1c(Cl)c(nn1C)-c1n[nH]c(=S)n1-c1ccc(C)cc1
BDBM51970 COc1cc(OC)c(C=NNC(=O)Cc2c(C)[nH][nH]c2=O)cc1OC |w:9.9|
BDBM52006 NC(=O)SCC(=O)Nc1ccccc1C(O)=O
BDBM52007 O[As](O)(=O)c1cc(ccc1-c1ccccc1)[N+]([O-])=O
BDBM52008 OC(=O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O
BDBM51688 COc1ccc(OC)c(C=NNC(=O)Cc2c(C)[nH][nH]c2=O)c1 |w:10.10|
BDBM52009 OC(=O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc(c2C1=O)[N+]([O-])=O
BDBM52010 COCC(C)NC(=O)c1cc2cccc([N+]([O-])=O)c2[nH]1
BDBM51899 CC\C(=C\c1sc2ccc3ccccc3c2[n+]1C)\C=C1/Sc2ccc3ccccc3c2N1C
BDBM51971 Cn1c(n[nH]c1=S)-c1sccc1OCc1ccccc1
BDBM51972 [#8]-[#6](=O)-[#6](\[#7]-[#6](=O)-c1ccccc1)=[#6](/Cl)Cl
BDBM51973 OC(=O)CC\C(=C/c1cc(ccc1Cl)[N+]([O-])=O)c1nc2ccccc2s1
BDBM52011 S=c1[nH]nc(-c2cccs2)n1C1CCCCC1
BDBM52012 COc1cc2CCN(C(C)c2cc1OC)C(=O)c1nccnc1C(O)=O
BDBM52013 CC(C=Nn1c(C)n[nH]c1=S)=Cc1ccccc1 |w:3.3,11.12|
BDBM51640 COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(OC)c(OC)c1OC)=[N+]2C |c:29|
BDBM51974 CC1=C(N2C(SC1)C(NC(=O)c1nn(C)cc1[N+]([O-])=O)C2=O)C(O)=O |t:1|
BDBM51975 CC(C)Cc1cc([nH]c(=O)n1)C(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(C)n1
BDBM51976 CC(C=Nn1c(n[nH]c1=S)-c1ccncc1)=Cc1ccccc1 |w:3.3,16.18|
BDBM51977 O=C(C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccn1)c1cccs1
BDBM51978 [H]C12CCC([H])(C1)C1C2Sc2[nH]c(=O)sc2C1c1cccnc1 |TLB:16:7:6:3.2,THB:9:8:6:3.2|
BDBM51979 CC(C)(C)c1ccc(cc1)-c1n[nH]c(=S)n1CCCN1CCOCC1
BDBM52014 CCc1n[nH]c(=S)n1N=CC(C)=Cc1ccccc1 |w:8.8,12.13|
BDBM52015 Cc1n[nH]c(C)c1CCCCOc1ccc(cc1)[N+]([O-])=O
BDBM52016 Clc1ccc(CNc2c(C=O)c(=O)[nH]c3ccccc23)cc1
BDBM51902 COc1ccc2nc(C)cc(N=NCc3ccc(F)cc3)c2c1 |w:11.10|
BDBM51914 CCN(CC)CCOC(=O)c1ccc(cc1)N=CC(C#N)c1nc(cs1)-c1cc2ccccc2oc1=O |w:16.16|
BDBM52017 Oc1c(Br)cc(C=Nn2c(n[nH]c2=S)-c2ccccc2)cc1Br |w:7.7|
BDBM52018 CSC[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2oc(=O)c(C)c(C)c12)C(O)=O
BDBM55634 [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-1=[#6]-[#6]-2=[#6]\[#6](-[#6]-[#6]-[#6]-2-[#6]-[#6]-1)=[#6](/C#N)C#N |t:5,7|
BDBM55829 N#C\[#6](C#N)=[#6]-1/[#6]-[#6]-[#6]-2-[#6]-[#6]-[#6](=[#6]-[#6]-2=[#6]-1)-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1 |c:11,14|
BDBM54724 O=C1C=C(C(=O)N1Nc1ccccc1)c1ccccc1 |c:2|
BDBM54428 Cc1ccc(cc1)S(=O)(=O)c1ccc(cn1)[N+]([O-])=O
BDBM54804 Brc1ccc(cc1)C(=O)C(=C\c1ccco1)\N1C=CC=CC1=C(C#N)C#N |c:19,21|
BDBM54810 COCCN(CC(=O)NC1CCCCC1)C(=O)\C=C\C(=O)c1ccc(OC)cc1O
BDBM54482 Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)Nc2ccc(F)cc2)c1
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
BDBM54510 CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(C)(=O)=O)cc1
BDBM54811 Clc1ncnc2n(-c3ccccc3)c(=S)sc12
BDBM54814 Cc1c(Nc2cc(Cl)c3nonc3c2[N+]([O-])=O)c(=O)n(-c2ccccc2)n1C
BDBM54818 CNc1cc(Cl)c2nonc2c1[N+]([O-])=O
BDBM54827 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)CC(=O)O[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@H]4C=CC(=O)[C@@]24C)OC(=O)C3=C)[C@@]2(C)[C@H]1C=CC2=O |c:26,44|
BDBM54828 CS(=O)(=O)c1sc(C#N)c2CC(CC(=O)c12)c1ccccc1
BDBM54829 [O-]c1ccccc1Nc1cc(Cl)c2[nH+]onc2c1[N+]([O-])=O
BDBM54839 CCc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
BDBM54825 CCn1c(Cl)c(C=O)sc1=NS(=O)(=O)c1ccccc1
BDBM54764 Clc1ccc(NC(=O)C(C#N)C(=S)Nc2ccccc2)cc1
BDBM54849 CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(C)(=O)=O)cc1
BDBM54993 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC |(3.08,-3.75,;4.41,-2.97,;5.75,-3.74,;5.75,-5.28,;4.42,-6.05,;7.08,-2.96,;7.08,-1.36,;8.47,-.56,;9.85,-1.39,;11.18,-.62,;10.41,.72,;8.87,.72,;8.1,2.05,;8.87,3.38,;10.41,3.38,;11.18,2.05,;12.72,2.05,;12.72,3.59,;14.26,2.05,;12.72,.51,;8.1,4.72,;7.33,6.05,;6.77,3.95,;9.44,5.49,;12.52,-1.39,;13.89,-.56,;15.29,-1.36,;15.29,-2.96,;13.89,-3.75,;12.52,-2.93,;11.18,-3.7,;9.85,-2.93,;8.47,-3.75,;16.62,-3.74,;16.61,-5.28,;17.94,-6.05,;17.96,-2.97,;19.29,-3.75,)|
BDBM55059 Oc1ccc2c(-c3ccccc3)c3ccc(=O)cc3oc2c1
BDBM57914 Cl\C(C(=O)Nc1ccccc1Cl)=C(\Cl)S(=O)c1ccccc1
BDBM57378 Clc1ccc(cc1)S(=O)c1snnc1C(=O)Nc1ccccc1
BDBM57650 Cc1ccc(NC(=O)c2cc(ccc2N2CCOCC2)N2C(=O)C=CC2=O)cc1Cl |c:25|
BDBM60990 CC[Hg]Sc1ccccc1C([O-])=O
BDBM61035 Clc1ccc(cc1)-c1ccc(\C=C(\C(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)o1
BDBM61057 [O-][N+](=O)\C=C\c1cn(Cc2ccccc2C#N)c2ccccc12
BDBM61058 Clc1ccc(cc1Cl)-c1ccc(\C=C(/C(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)o1
BDBM61011 COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(N(N1C#N)c1ccc(Cl)cc1)c1ccccc1-c1ccccc21
BDBM60237 O=C(\C(=C\c1ccco1)N1C=CC=CC1=C(C#N)C#N)c1ccc(cc1)-c1ccccc1 |c:11,13|
BDBM60649 [O-][N+](=O)\C=C/c1ccc(cc1)N1CCOCC1
BDBM60659 Clc1ccc(cc1)S(=O)c1snnc1C(=O)N1CCOCC1
BDBM60189 [#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-[#6]-2=[#6]\[#6](-[#6]-[#6]-[#6]-2-[#6]-[#6]-1)=[#6](\C#N)C#N |t:8,10|
BDBM60974 O=C(Nc1cccc(c1)N1C(=O)C=CC1=O)c1cccs1 |c:13|
BDBM60980 CC1=C2N=c3cc(O)ccc3=C2CCN1 |c:1,11,t:3|
BDBM59071 CCS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(C)CC1
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|
BDBM58962 CCN(CC)c1ccc(cc1)-c1nc2cnccn2c1NC1CCCC1
BDBM58965 [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
BDBM59054 [O-]c1ccc(Nc2cc(Cl)c3[nH+]onc3c2[N+]([O-])=O)cc1
BDBM59497 [#6]-[#6]C1([#6])[#8]\[#6](=[#6]/[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=O)-[#7]-[#6]-2=O)-[#6]=[#6](-[#8]1)-c1ccccc1 |c:18|
BDBM58553 Cc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2C)cc1C
BDBM58598 COC(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2cccc(C)c2)cc1
BDBM58440 CCn1nc(C)cc1-c1nnc(Sc2ncc(s2)[N+]([O-])=O)n1C
BDBM58615 CCOC(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
BDBM58945 CC[C@H](C)Cc1cn(nn1)[C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n1cc(C[C@@H](C)CC)nn1
BDBM58506 CCc1ccc(Nc2n[n+](c(s2)-c2c(Cl)cccc2Cl)-c2ccccc2)cc1 |(10.62,16.06,;9.72,14.82,;10.35,13.41,;11.88,13.25,;12.5,11.84,;11.6,10.6,;12.22,9.19,;11.32,7.94,;9.78,7.94,;9.3,6.48,;10.55,5.57,;11.79,6.48,;10.55,4.03,;9.22,3.26,;7.68,3.26,;9.22,1.72,;10.55,.95,;11.88,1.72,;11.88,3.26,;13.22,4.03,;7.8,6.8,;6.77,5.66,;5.26,5.98,;4.78,7.44,;5.81,8.59,;7.32,8.27,;10.07,10.76,;9.44,12.17,)|
BDBM58508 Fc1ccc(cc1)-[n+]1nc(Nc2ccccc2)sc1-c1c2ccccc2cc2ccccc12 |(,7.81,;1.51,7.49,;2.54,8.64,;4.04,8.32,;4.52,6.85,;3.49,5.71,;1.98,6.03,;6.03,6.53,;6.5,8,;8.04,8,;8.95,9.24,;8.32,10.65,;9.23,11.9,;8.6,13.3,;7.07,13.46,;6.16,12.22,;6.79,10.81,;8.52,6.53,;7.27,5.63,;7.27,4.09,;8.6,3.32,;9.98,4.14,;11.38,3.35,;11.38,1.75,;9.98,.95,;8.6,1.78,;7.27,1.01,;5.94,1.78,;4.56,.95,;3.17,1.75,;3.17,3.35,;4.56,4.14,;5.94,3.32,)|
BDBM63203 CCOC(=O)COc1ccccc1\C=C/[N+]([O-])=O
BDBM63144 CC(C)OC(=O)c1sc2nc(ccc2c1N)-c1ccccc1
BDBM61923 CC(=O)Nc1ccc2sn(-c3ccccc3)c(=O)c2c1
BDBM61924 FC(F)(F)c1ccc2sn(-c3ccccc3)c(=O)c2c1
BDBM62229 COc1ccc(c(n1)S(=O)(=O)c1ccccc1)[N+]([O-])=O
BDBM62230 [O-][N+](=O)c1cnc(Sc2ccncn2)s1
BDBM61931 CC(=O)Nc1ccc2c(c1)sn(-c1ccccc1)c2=O
BDBM61664 Clc1ccc(cc1)C1=CC(=O)N(Nc2ccccc2)C1=O |t:8|
BDBM61638 CC(NC(=O)C(=C\c1ccc(o1)[N+]([O-])=O)\C#N)c1ccccc1
BDBM61910 Fc1ccc2c(c1)sn(-c1ccccc1)c2=O
BDBM61916 COc1ccc(cc1)-n1sc2ccccc2c1=O
BDBM61917 [O-][N+](=O)c1ccc2sn(-c3ccccc3)c(=O)c2c1
BDBM61733 CC(C)n1cc(CN=Nc2ccc(Cl)c(c2)C(O)=O)c2ccccc12 |w:7.6|
BDBM61926 Fc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
BDBM61928 Brc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
BDBM61932 Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
BDBM61747 CC(N=Nc1ccc(cc1[N+]([O-])=O)S(N)(=O)=O)c1cccs1 |w:3.3|
BDBM61753 CC(Nc1nc(cs1)-c1ccc(C)cc1)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(C)cc1
BDBM61936 Clc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
BDBM62227 Clc1ccc(cc1)S(=O)(=O)c1snnc1C(=O)Nc1ccccc1
BDBM61577 CCCCn1c2nc(Cn3ncc(Cl)c(Cl)c3=O)n(CCC)c2c(=O)[nH]c1=O
BDBM61520 [H]C12CCC([H])(N1C)\C(=C\c1ccccn1)C(=O)\C2=C/c1ccccn1 |TLB:19:18:6:3.2,THB:9:8:6:3.2|
BDBM61118 COc1ccccc1[N+]1=N[C-](CC1c1ccccc1)c1ccc(cc1)[N+]([O-])=O |t:9|
BDBM61540 CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
BDBM61623 [#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-[#6]-2=[#6]\[#6](-[#6]-[#6]-[#6]-2-[#6]-[#6]-1)=[#6](\C#N)C#N |t:9,11|
BDBM66060 COc1ccc(cc1)C1=CC(=O)N(Nc2ccccc2)C1=O |t:9|
BDBM66103 CC(=O)N(c1sc(=O)n(c1O)-c1ccccc1)c1cccc(C)c1
BDBM66104 CCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
BDBM66105 CC(N=O)c1ccc2c3CCCCc3[nH]c2c1
BDBM66106 CCN(CC)c1ccc2cc(-c3nnc(o3)-c3ccccc3)c(=O)oc2c1
BDBM66107 CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1
BDBM66070 O=C(c1ccccc1)c1ccccc1N1C(=O)C=CC1=O |c:19|
BDBM66108 COc1ccc(cc1)-c1occ(C(O)=O)c1C(O)=O
BDBM66109 CC(C)C(CCN1C(=O)c2ccccc2C1=O)c1ccco1
BDBM66110 COc1ccc2c(Cl)c(sc2c1Cl)C(=O)NCCCn1ccnc1
BDBM66425 CN(c1ccccc1)c1ccc(\C=C\[N+]([O-])=O)cc1
BDBM66111 Cc1nn(c(Cl)c1\C=C(/CC(O)=O)c1nc2ccccc2s1)-c1ccccc1
BDBM66112 COc1ccc(\C=C2\SC(=NC2=O)c2ccc(C)cc2)cc1OC |c:9|
BDBM66113 Oc1c2C(C=CC(c2c(O)n1-c1ccncc1)c1ccccc1)c1ccccc1 |c:4|
BDBM66114 Oc1c2C(C=CC(c2c(O)n1-c1ccccn1)c1ccccc1)c1ccccc1 |c:4|
BDBM66115 N#C\[#6](C#N)=[#6]-1/[#6]-[#6]-[#6]-2-[#6]-[#6]-[#6](=[#6]-[#6]-2=[#6]-1)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1 |c:11,14|
BDBM66116 N#C\[#6](C#N)=[#6]-1/[#6]-[#6]-[#6]-2-[#6]-[#6]-[#6](=[#6]-[#6]-2=[#6]-1)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1 |c:11,14|
BDBM66117 CN1\C(=C/C=C2\C(=O)Oc3ccccc3C2=O)C(C)(C)c2ccccc12
BDBM66118 N=C1N2C=CSC2=NC(=O)\C1=C\c1coc2ccccc2c1=O |c:3,7|
BDBM66119 [#6]-n1cc(\[#6]=[#6](/[#6](-[#8])=O)\[#6](\[#6](-[#8])=O)=[#6]-2\[#6]-[#6]-[#6]-[#6]-[#6]-2)c2ccccc12
BDBM66120 OC(=O)c1ccccc1-c1ccc(C=Cc2cc(nc(=O)[nH]2)C(F)(F)F)o1 |w:13.13|
BDBM66122 OP(O)(=O)c1cc(oc1-c1ccccc1)-c1ccccc1
BDBM65993 CCOC(=O)COc1ccc2ccccc2c1\C=C\[N+]([O-])=O
BDBM66121 CN(C)\C=C1/C=C2N(C1=O)c1ccccc1C2=O |c:5|
BDBM66123 Nc1ccc2ccc3cccc[n+]3c2c1
BDBM66124 CN(\N=C\c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O)c1ccccc1
BDBM66125 Cc1cccc(c1)N1C(=O)c2cccc3c(N)ccc(C1=O)c23
BDBM65997 C=c1[nH][nH]c(=O)c1=Cc1cn(nc1-c1cccs1)-c1ccccc1 |w:7.8|
BDBM66413 [O-][N+](=O)\C=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12
BDBM66126 [O-][N+](=O)c1ccc(N2CCCCCC2)c2nonc12
BDBM66127 COc1cc(\C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(OC)c1O
BDBM66128 CNc1ccc2C(=O)N(C)C(=O)c3cccc1c23
BDBM66001 C=c1[nH][nH]c(=O)c1=Cc1cn(nc1-c1ccccc1)-c1ccccc1 |w:7.8|
BDBM66129 Nc1cccc(c1)N1C(=O)c2cccc3c(N)ccc(C1=O)c23
BDBM66130 CC(=O)Nc1ccc(cc1)N1C(=O)c2cccc3c(O)ccc(C1=O)c23
BDBM66131 CCN1C(=O)c2cccc3c(N)ccc(C1=O)c23
BDBM66132 CC(C)(C)c1ccc(cc1)-c1c(C(O)=O)c(C(O)=O)c2CSCn12
BDBM66133 CN(C)c1ccc(C=NN(C)C2=NS(=O)(=O)c3ccccc23)cc1 |t:11|
BDBM66134 CN(C)c1ccc(C=NN(CCO)C2=NS(=O)(=O)c3ccccc23)cc1 |t:13|
BDBM66135 Cc1ccc2[nH]cc(\C=C\c3cc[n+](C)cc3)c2c1
BDBM66136 Nc1ccc(cc1C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
BDBM66137 Oc1c(Cl)cc(\C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1Cl
BDBM66138 COC(=O)c1sccc1NC(=O)c1ccc(cc1)C#N
BDBM66139 CCOc1cc2CC(C)Oc2cc1\C=C\c1noc(C)c1[N+]([O-])=O
BDBM66253 CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(cc1)N1CCOCC1
BDBM66140 COc1ccccc1-c1csc(n1)-n1ncc(C#N)c1N
BDBM66141 [O-][N+](=O)c1ccc(o1)C(=O)Nc1ccc2oc(nc2c1)-c1ccccc1F
BDBM66142 COc1ccc(cc1)C(C)=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1 |w:10.11|
BDBM66143 CCOc1ccc(cc1)-c1cc(C(=O)NCCCn2ccnc2)c2cc(Br)ccc2n1
BDBM66144 Fc1ccc(cc1)N1N\C(S\C1=C1\C(=O)C=Cc2ccccc12)=[NH+]\c1ccccc1 |c:17|
BDBM66145 FC(F)(F)c1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1
BDBM66146 COc1ccc(cc1)-c1cc(=O)oc2c(C)c(OCC(=O)NCCCn3ccnc3)ccc12
BDBM66147 CCn1c2nc(C)n(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)c2sc1=S
BDBM66148 COc1ccc(cc1)C(=O)Nc1ccc(cc1)C(C)=NNC(=O)c1ccncc1 |w:19.21|
BDBM66149 CCN(CC)c1ccc2cc(C(=O)NCc3ccc(F)cc3)c(=N)oc2c1
BDBM66150 Clc1ccc(\C=C2/SC(=S)N(CCC(=O)NCCCn3ccnc3)C2=O)cc1
BDBM66151 CCOc1ccc(\C=C2/CCCc3c2nc2ccccc2c3C(O)=O)cc1OC
BDBM66152 CCCCC(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(O)=O
BDBM64173 O=C(C#Cc1ccccc1)c1ccco1
BDBM64104 [O-][N+](=O)c1ccc(nc1)S(=O)(=O)c1ccccc1
BDBM64722 CC(C)n1cc(\C=C\c2cc[n+](C)cc2)c2ccccc12
BDBM65213 CCOC(=O)c1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
BDBM65733 Cn1c2nc(n(Cc3ccccc3)c2c(=O)[nH]c1=O)[N+]([O-])=O
BDBM64576 CCc1ccc2NC(=O)\C(=C/C(=O)c3cccs3)c2c1
BDBM63969 CCS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(C)cc1
BDBM63626 Cn1ccnc1Sc1cc(NCCCO)c([N+]([O-])=O)c2nonc12
BDBM63629 Cc1ccc(cc1)-n1ncc(Br)c(Br)c1=O
BDBM63524 Cn1c2ccccc2c(Cl)c([N+]([O-])=O)c1=O
BDBM63919 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
BDBM63957 COc1nn(-c2ccccc2)c(=O)c(Cl)c1Cl
BDBM67750 CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O
BDBM67953 Oc1cc(Sc2nnnn2-c2ccccc2)c(O)n1-c1cccc(Cl)c1
BDBM68157 ClCCCn1c(Cl)c(C=O)sc1=NS(=O)(=O)c1ccccc1
BDBM68015 CCCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+]([O-])=O
BDBM68048 Nc1cc(Cl)c2nonc2c1[N+]([O-])=O
BDBM68179 Nc1c(sc2nc(ccc12)-c1cccnc1)C(=O)Nc1ccccc1F
BDBM68180 [H][C@@]12CC3C(CC[C@]4(C)C(CC[C@@]34[H])[C@H](C)C3CC(C)=C(CO)C(=O)O3)[C@@]3(C)C(=O)C=C[C@H](O)[C@@]13O2 |c:33,t:21|
BDBM68076 Cc1ccccc1Oc1cc(ncn1)-n1ncc(Cl)c(Cl)c1=O
BDBM68129 CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
BDBM68036 Cc1ccccc1NC(=O)\C=C\c1ccc(s1)[N+]([O-])=O
BDBM68079 Cc1ccc(cc1)-n1c(Cl)c(Cl)nc(Cl)c1=O
BDBM68080 COc1cc(OC)nc(n1)-n1ncc(Br)c(Br)c1=O
BDBM68118 Clc1c(CN2CCCCC2)c(=O)oc2ccccc12
BDBM68130 CCCNC(=O)c1nnsc1S(=O)c1ccc(Cl)cc1
BDBM67804 Clc1ccccc1C(=O)OCn1ncc(Br)c(Br)c1=O
BDBM67092 CC(C)(C)[C@H](N)C(=O)N[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C |t:15|
BDBM67298 Oc1ccc(cc1\C=C1\SC(NS(=O)(=O)Cc2ccccc2)=NC1=O)[N+]([O-])=O |c:23|
BDBM67313 Cc1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccncc1
BDBM67449 FC(F)(F)c1cc(=O)oc2cc(OC(=O)CN3C(=O)NC4(CCCCC4)C3=O)ccc12
BDBM67158 CC1(C)CC(=O)C2=C(C1)OC1=C(C2c2ccc(O)cc2O)C(=O)CC(C)(C)C1 |c:6,11|
BDBM67258 COc1ccc(C(=O)\C=C\C(=O)N(CC2CCCO2)CC(=O)NC2CCCCC2)c(O)c1
BDBM67266 CCn1c2ccccc2c(Cl)c([N+]([O-])=O)c1=O
BDBM67354 CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(C)(=O)=O)cc1
BDBM67355 Fc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
BDBM67359 COc1ccc(OC)c(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)c1
BDBM66950 CCc1ccc2nc(sc2c1)N(CCCN(C)C)C(=O)c1ccc(cc1)S(=O)(=O)N1CCc2ccccc2C1
BDBM67000 Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1
BDBM66727 COc1cc(\C=C\[N+]([O-])=O)ccc1OC(=O)c1cccnc1
BDBM66510 COc1ccc(C(=O)\C=C\C(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)c(O)c1
BDBM66694 CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(OC(F)F)cc1
BDBM66519 Clc1cccc(c1)N1C(=O)NC(=Cc2ccc(o2)N2CCOCC2)C1=O |w:12.13|
BDBM71389 [O-][N+](=O)c1cc(Br)c(Nc2ccccc2)c(c1)[N+]([O-])=O
BDBM71405 COc1cccc(NC(=O)c2nc(ncc2Cl)S(C)(=O)=O)c1
BDBM70951 CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc2ccccc2c1
BDBM71444 Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)NCc2ccc3OCOc3c2)c1
BDBM71445 Cc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
BDBM71446 Cc1cccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)c1
BDBM71447 Clc1cnc(nc1C(=O)NCc1ccc2OCOc2c1)S(=O)(=O)Cc1ccccc1
BDBM71450 Cc1cccc(C)c1NC(=O)c1nc(ncc1Cl)S(=O)(=O)Cc1ccccc1
BDBM71468 [O-][N+](=O)c1ccc(F)c(C(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2)c1F
BDBM71471 COc1ccc(CNC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
BDBM71472 CC(=O)Nc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2cccc(C)c2)cc1
BDBM71479 CC(=O)Nc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
BDBM71504 CCOC(=O)C1CCN(CC1)S(=O)(=O)c1c(Cl)ccc2nonc12
BDBM71058 Fc1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)cc2Cl)cc1
BDBM71113 CS(=O)(=O)c1ccc(cc1[N+]([O-])=O)C(=O)OCc1nnc(o1)-c1ccccc1
BDBM71379 Clc1cc(oc(=O)c1Cl)-c1ccccc1
BDBM70498 Cc1noc2ncnc(Sc3ccccc3Cl)c12
BDBM70525 COc1ccc(cc1)-c1cc(nc(n1)S(C)(=O)=O)C(F)(F)F
BDBM70784 Clc1cccc(c1)-c1ccc(\C=C(/C(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)o1
BDBM70785 Brc1ccc(cc1)-c1ccc(\C=C(/C(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)o1
BDBM69817 COc1ccc(CN=Nc2ccc(cc2)[N+]([O-])=O)cc1O |w:8.8|
BDBM69776 COc1ccc(C(=O)\C=C2\C(=O)Nc3ccccc23)c(OC)c1
BDBM73825 CC(C)CCN1C(=O)c2cccc3c(N)ccc(C1=O)c23
BDBM73958 Brc1c[nH]n2c1nnc1ccc(=O)cc21
BDBM72932 COc1ccc(cc1)\N=C1\S\C(=C/c2ccc(Cl)c(c2)[N+]([O-])=O)C(=O)N1CCN(C)C
BDBM72561 Cc1ccc(NN2C(=O)C=C(C2=O)c2ccccc2)cc1 |c:9|
BDBM72918 COc1ccc(\C=C2/CN(Cc3ccccc3)C\C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O
BDBM72802 C=CCN1C(=O)\C(=C2\C(=O)Nc3ccccc23)c2ccccc12
BDBM72329 Cc1cc(SC#N)cc(C)c1NC(=O)CCl
BDBM78579 CCCCCOc1ccc(Br)cc1C(C)=NNC1=NCCN1 |w:15.16,t:18|
BDBM77365 CCCN1C(=S)N\C(=C/c2ccc(N3CCCC3)c(C)c2)C1=O
BDBM77570 [O-][N+](=O)c1cnc(Sc2n[nH]c(=O)n2CC=C)s1
BDBM81246 [O-][N+](=O)c1ccc(\C=C2\CS(=O)(=O)C\C(=C\c3ccc(cc3)[N+]([O-])=O)C2=O)cc1
BDBM80701 CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O |t:5|
BDBM81263 CCN(CC)c1ccc(cc1)[C+](c1ccccc1)c1ccc(cc1)N(CC)CC
BDBM80816 CC1OC2(CC3N4C(=O)C5(CO)SSC4(CC3(O)C2OC(C)=O)C(=O)N5C)C(=O)C1(C)C |TLB:24:23:13.12:6.7,26:25:13.12:6.7|
BDBM81268 COc1cc(ccc1N1C(=O)C=CC1=O)N1C(=O)C=CC1=O |c:12,20|
BDBM81272 Cc1ccc(cc1)S(=O)(=O)C=CS(=O)(=O)c1ccc(C)cc1
BDBM80746 ClC1=C(Oc2ccccc2)C(=O)c2ccccc2C1=O |c:1|
BDBM81194 CCCCc1c(O)n(-c2ccc(O)cc2)n(-c2ccccc2)c1=O
BDBM81198 CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC
BDBM80757 CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O |c:6|
BDBM81216 O=C1C=CC(=O)N1CCCCCCCCCCN1C(=O)C=CC1=O |c:2,21|
BDBM81231 CC(=O)Nc1ccc-2c(Cc3cc(ccc-23)N2C(=O)C=CC2=O)c1 |c:21|
BDBM81232 FC(F)(F)C(=O)NC1c2ccccc2-c2ccc(cc12)N1C(=O)C=CC1=O |c:26|
BDBM81240 CC(=NNC(=S)N1CCN(CC1)c1ccccn1)c1nccs1 |w:2.2|
BDBM79711 Oc1cccc(c1)N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCCCC1
BDBM79544 COc1ccc(cc1)C(C[N+]([O-])=O)n1nc(C)cc1C
BDBM79545 Cc1cc(ccc1\C=C/[N+]([O-])=O)N1CCOCC1
BDBM79582 Brc1ccc(cc1)C(=O)C(CN1CCOCC1)c1ccccc1
BDBM79817 CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
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
BDBM80079 Brc1cn(CC2(CC(=C)C(=O)O2)c2ccc(cc2)-c2ccccc2)c(=O)[nH]c1=O
BDBM80083 COC(=O)C1=C(SC2(S1)c1ssc(=O)c1SC(C(=O)OC)=C2C(=O)OC)C(=O)OC |c:22,t:4|
BDBM80085 I\[#6](I)=[#6]-1/[#6](=O)-c2ccccc2-c2ccccc-12
BDBM80058 Oc1c(Cl)c(N=CCc2ccccc2)c(O)c2ccccc12 |w:5.4|
BDBM80060 Cc1[nH]c2ccccc2c1C1=CC(=O)C=CC1=O |c:16,t:12|
BDBM78954 CN(C)CCC(=O)C(Cc1ccccc1)c1ccccc1
BDBM83273 COc1ccccc1NS(=O)(=O)c1cc(ccc1N=[NH+]Cc1c[n-]c2ccccc12)[N+]([O-])=O |w:18.19|
BDBM83274 CC(O)CN(CC(C)O)c1ccc-2c(Cc3cc(ccc-23)[N+]([O-])=O)c1
BDBM83275 [H]C12CCC3C(C1O)(C(=O)C2=C)C1(O)OCC32CCCC(C)(COC(C)=O)C2C1O |TLB:7:6:4.3.2:8.10|
BDBM83276 O=S(=O)(\C=C\C=C\S(=O)(=O)c1ccccc1)c1ccccc1
BDBM83253 Oc1cc2ccccc2c(=O)n1-c1ccccc1
BDBM83254 Cc1ccc(cc1)-n1c(O)cc2ccccc2c1=O
BDBM83279 O=C1C=CC2(O[C@H](Cc3ccccc3)[C@@H](Cc3ccccc3)O2)C=C1 |c:2,26|
BDBM83280 COc1ccc(C[C@@H]2OC3(O[C@H]2Cc2ccc(OC)cc2)C=CC(=O)C=C3)cc1 |c:23,27|
BDBM83281 COc1ccc(cc1OC)C1C(COC(C)=O)C(=C)C(=O)c2sccc12
BDBM83282 [O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S(=O)Cc1ccccc1
BDBM83283 COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O |c:13|
BDBM83284 FC(F)(F)c1ccccc1CNC(=O)c1cccc2c1C(=O)c1ccc(cc1S2(=O)=O)N1CCC(CC1)N1CCCCC1
BDBM83285 COc1ccc(OC)c(\C=C\c2ccc(cc2)[N+]([O-])=O)c1
BDBM83395 Cc1cc2[nH]c3c(c(C)nc4ccccc34)c2cc1C
BDBM83233 Nc1ccc-2c(Cc3cc(ccc-23)[N+]([O-])=O)c1
BDBM83234 CC(N=Nc1ccc(cc1)[N+]([O-])=O)c1ccc2OCOc2c1 |w:2.1|
BDBM83235 CC(N=Nc1ccc(cc1)[N+]([O-])=O)c1cc2ccccc2o1 |w:3.3|
BDBM83236 CCN(CC)c1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1 |w:9.8|
BDBM83237 Clc1ccc(N2C(=O)C=CC2=O)c(c1)C(=O)c1ccccc1 |c:8|
BDBM83238 CC[C@H](C)\C=C(/C)\C=C\C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H]([C@@H]3C2=CO1)C(C)=O |c:24,t:9,11|
BDBM83239 COc1ccc(C(=O)\C=C\c2ccc(cc2)N(C)C)c(OC)c1
BDBM83240 Nc1c(sc2nc(ccc12)-c1ccccc1)C(=O)N1CCCC1
BDBM83241 COc1cc(C=Cc2ccc3c(Br)cc(Br)c(O)c3n2)ccc1O |w:6.6|
BDBM83242 Nc1c(sc2nsc(SCCN3CCCCC3)c12)C(=O)c1cccs1
BDBM83271 O=C1C=CC(=O)N1c1ccccc1N1C(=O)C=CC1=O |c:2,18|
BDBM83272 Brc1ccc(Br)c(=O)c(Br)c1
BDBM83277 CN(C)c1ccc(\C=C\C(=O)c2ccc(O)cc2)cc1
BDBM83278 Cc1ccc(cc1)S(=O)(=O)c1ccc(o1)[N+]([O-])=O
BDBM83243 Nc1ccc2nc(cnc2c1)-c1ccccc1
BDBM83244 CN(C)CCCNC(=O)C(\NC(=O)c1ccc(C)cc1)=C/c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O
BDBM83245 [O-][N+](=O)c1ccc(cc1)N=NC=CCc1ccco1 |w:9.9,12.13|
BDBM83246 Cc1ccc(cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)[N+]([O-])=O)C(O)=O
BDBM83247 CC(=O)Oc1ccc(cc1)N1C(=O)c2cccc3c(ccc(C1=O)c23)[N+]([O-])=O
BDBM83248 CC(=O)Oc1cccc(c1)N1C(=O)c2cccc3c(ccc(C1=O)c23)[N+]([O-])=O
BDBM83249 Oc1ccccc1C1C[C-](N=[N+]1c1ccc(cc1)[N+]([O-])=O)c1ccccc1 |c:11|
BDBM83250 CN(C)c1ccc(\C=C\c2nc3ccccc3c(=O)n2-c2ccc(cc2)C(O)=O)cc1
BDBM83251 COc1cc2oc3cc(ccc3c(=O)c2cc1OC)C#Cc1ccc(N)cc1
BDBM83252 NNC(=O)c1oc2nc(cc(-c3ccccc3)c2c1N)-c1ccc(Cl)cc1
BDBM83255 COc1ccc(OC)c(\C=C\c2nc3ccccc3[nH]c2=O)c1
BDBM83256 COc1ccc(cc1OC)-c1cc2ccc(O)cc2oc1=O
BDBM83257 Cn1c2ccccc2c(=O)c2ccc(cc12)C#Cc1ccc(N)cc1
BDBM83258 CCC(C)Sc1ccc(cc1)-c1nc2cnccn2c1NC1CCCCC1
BDBM83259 [O-][N+](=O)c1cc(c(C#N)c(c1)S(=O)(=O)Cc1ccccc1)[N+]([O-])=O
BDBM83260 C1CCC(CC1)Nc1c(nc2cnccn12)-c1cccc(SC2CCCCC2)c1
BDBM83261 COc1ccc(cc1-c1cccc(Cl)c1)-c1nc2cnccn2c1NC1CCCCC1
BDBM83262 CCCCCCSc1cc(ccc1OC)-c1nc2cnccn2c1NCCCC
BDBM83263 CCCCNc1c(nc2cnccn12)-c1ccc(SC2CCCCC2)cc1
BDBM83264 O=C(NCc1ccco1)c1cccc2c1C(=O)c1ccc(cc1S2(=O)=O)N1CCC(Cc2ccccc2)CC1
BDBM83265 Fc1cccc(CNC(=O)c2cccc3c2C(=O)c2ccc(cc2S3(=O)=O)N2CCC(Cc3ccccc3)CC2)c1
BDBM83266 O=C(NC1CCCCC1)c1cccc2c1C(=O)c1ccc(cc1S2(=O)=O)N1CCC(Cc2ccccc2)CC1
BDBM83267 FC(F)(F)c1cccc(CNC(=O)c2cccc3c2C(=O)c2ccc(cc2S3(=O)=O)N2CCC(Cc3ccccc3)CC2)c1
BDBM83268 COC(=O)c1c(sc2ccc(OC)cc12)-c1ccc(cc1)N(C)C
BDBM83269 CS(=O)(=O)c1ccc(cc1[N+]([O-])=O)C(=O)OCC(=O)NCc1cccs1
BDBM83270 CCN(CC)c1ccc(CN=Nc2ccc(cn2)[N+]([O-])=O)cc1 |w:10.9|
BDBM83209 Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F
BDBM83210 Nc1c(sc2nc(cc(-c3ccco3)c12)-c1ccccc1)C#N
BDBM83211 Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(Br)ccc(C1=O)c23
BDBM83212 Cc1cc(CN=Nc2ccc(cn2)[N+]([O-])=O)c(C)n1-c1c(C)cccc1C |w:5.4,(3.08,-3.83,;4.54,-3.36,;5.02,-1.89,;6.56,-1.89,;7.47,-.65,;6.84,.76,;7.74,2.01,;7.12,3.41,;8.02,4.66,;7.4,6.07,;5.87,6.23,;4.96,4.98,;5.59,3.58,;5.47,7.72,;6.56,8.8,;3.98,8.11,;7.04,-3.36,;8.5,-3.83,;5.79,-4.26,;5.79,-5.8,;4.46,-6.57,;3.12,-5.8,;4.46,-8.11,;5.79,-8.88,;7.12,-8.11,;7.12,-6.57,;8.46,-5.8,)|
BDBM83213 COc1cc2n(Cc3cccc(C)c3)cc3c(nnc3c2cc1OC)-c1ccc(F)cc1
BDBM83214 CC1C\C(=C\c2cccn2C)C(=O)\C(C1)=C\c1cccn1C
BDBM83215 CS(=O)(=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1ccccc1
BDBM83216 Nc1c(sc2nc(cc(-c3ccc(Cl)cc3)c12)-c1cccs1)C#N
BDBM83217 Brc1cc(Br)c2nc(ccc2c1)-c1ccc(cc1)N1CCOCC1
BDBM83218 [O-][N+](=O)c1ccc(cc1)N=[NH+]Cc1c[n-]c2ccccc12 |w:10.11|
BDBM83219 OC(CN1CCCCCC1)Cn1cc(\C=C\C(=O)c2cccs2)c2ccccc12
BDBM83220 CCCCN(C)CC(O)Cn1cc(\C=C\C(=O)c2cccs2)c2ccccc12
BDBM83221 Cn1c(nc2ccccc12)-c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12 |(8.02,2.9,;9.56,2.9,;10.46,1.66,;11.91,2.13,;11.92,3.66,;13.07,4.69,;12.75,6.2,;11.28,6.67,;10.14,5.65,;10.46,4.14,;9.98,.2,;10.88,-1.04,;12.42,-1.04,;9.98,-2.28,;10.46,-3.75,;11.96,-4.06,;12.44,-5.53,;11.41,-6.67,;9.91,-6.36,;9.43,-4.89,;8.52,-1.81,;7.19,-2.58,;5.85,-1.81,;4.48,-2.64,;3.08,-1.85,;3.08,-.24,;4.48,.55,;5.85,-.27,;7.19,.5,;8.52,-.27,)|
BDBM83222 CC(=O)c1sc2nc(-c3ccc(C)cc3)c3CCCCc3c2c1N
BDBM83223 COc1ccccc1N1N=C(CC1c1ccccc1)c1cccs1 |c:10|
BDBM83224 CC(C)CNC(=O)COC(=O)c1c2CC\C(=C/c3cccs3)c2nc2ccccc12
BDBM83225 Cc1cccc(c1)N1C(=O)\C(=C/c2ccc(OC(F)F)cc2)c2ccccc2C1=O
BDBM83226 Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c(c2)[N+]([O-])=O)c1Cl
BDBM83227 CCCCNC(=O)COC(=O)c1c2CC\C(=C/c3cccs3)c2nc2ccccc12
BDBM83228 CNC(=S)NN=Cc1ccc(OCc2ccccc2)c(Br)c1 |w:5.4|
BDBM83229 [O-][N+](=O)c1ccc(cc1)[C-]1N[N+](Cc2ccccc2)=C2C1C(=O)NC2=O |c:20|
BDBM83230 Oc1ccccc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCCCC1
BDBM83231 CCC(=O)c1ccc(C=Cc2nc3ccccc3n2C)o1 |w:9.9|
BDBM83232 [O-][N+](=O)c1ccc(cc1)-c1ccc(CN=Nc2nc(NCc3ccccc3)nc(n2)N2CCOCC2)o1 |w:15.16|
BDBM84259 [O-][N+](=O)c1cc(ccc1Cl)C(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(c1)C#N
BDBM83825 Clc1cnn(CC(=O)Nc2ccc3OCOc3c2)c(=O)c1Cl
BDBM83860 [O-][N+](=O)c1ccc(Sc2ccncn2)c(c1)[N+]([O-])=O
BDBM87374 [H][C@]12C[C@@]3([C@@H](O)CC4[C@@](C)(CC[C@H](O)[C@@]4(C)C3CC1)C(=O)OC)C(=O)C2=C
BDBM89155 CCOC(=O)c1ccc(NC(=O)Nc2ccon2)cc1
BDBM88680 CCOP(=O)(CCP(=O)(OCC)OCC)OCC
BDBM93496 Cn1cnc(c1S(=O)(=O)Oc1cccc2ccccc12)[N+]([O-])=O
BDBM93497 Clc1cc(Cl)cc(CN2Cc3cnnn3-c3ccccc3C2C#N)c1
BDBM93498 CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O
BDBM93499 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2c1[nH]c1ccc(O)cc21
BDBM93500 [H]C12OC3C=C(C)C(CC3(COC(C)=O)C(C)(C(OC(C)=O)C1O)C21CO1)OC(=O)CC(C)C |t:4,TLB:26:24:17.22:2.9.3,18:17:24:2.9.3,THB:10:9:24:17.22,23:22:24:2.9.3,8:9:24:17.22,25:24:17.22:2.9.3|
BDBM93501 [H]C12Cc3ccc(O)c(Oc4ccc(CC([H])(N(C)C(=O)C(C)NC(=O)C(Cc5ccc(OC)cc5)N(C)C(=O)C(C)NC(=O)C(C)NC1=O)C(=O)N2C)cc4)c3
BDBM93502 [H]C12CC3OC(=O)\C=C/C=CC(OCC(O)C(C)CC(=O)OCC4(CC(O)C(C)=CC4O1)C3(C)C21CO1)C(C)O |c:7,28,TLB:36:34:3.2:31.23.30,35:34:3.2:31.23.30|
BDBM93503 CC1COC2(CC1OC(=O)\C=C\c1ccccc1)OC1CC(CCC1C21CO1)C(=O)OC1OC(C)C(O)C(OC(C)=O)C1OC1OC(C)C(O)C(OC(C)=O)C1O
BDBM93504 C=CC(=O)N1C\C(=C\c2ccccc2)C(=O)\C(C1)=C/c1ccccc1
BDBM93505 COC(=O)C1(C)CCCC2(C)C3CCC4(O)CC3(CCC12)C(=O)C4=C
BDBM93506 OC1C(O)C(O)C2C(NC(=O)c3c(O)c4OCOc4cc23)C1O
BDBM93507 [H]C12OC([H])(C(C(=O)OC)=C1C(=O)OC)c1cc3ccccc3cc21 |c:9,TLB:23:24:2:10.5,11:10:2:24.15,THB:6:5:2:24.15,16:15:2:10.5|
BDBM93508 [H][C@]12C[C@H](OC(C)=O)[C@](C)([C@@]11CO1)C1(C)CCC(C)=CC1O2 |c:20,TLB:11:10:3.2:21.13.20,THB:12:10:3.2:21.13.20,4:3:10:21.13.20,15:13:10:3.2,14:13:10:3.2|
BDBM93509 [H]C12CC3OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC4(CC(O)C(C)=CC4O1)C3(C)C21CO1 |c:29,TLB:37:35:3.2:32.24.31,36:35:3.2:32.24.31|
BDBM93510 Clc1ccc(\C=C2\CN(C\C(=C\c3ccc(Cl)cc3)C2=O)C(=O)C=C)cc1
BDBM93511 Fc1ccc(\C=C2\CN(C\C(=C\c3ccc(F)cc3)C2=O)C(=O)C=C)cc1
BDBM93512 CCOC(=O)c1c(SCCN2CCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
BDBM93513 CC(C)(C)NCC(=Cc1ccccc1)C(=O)c1ccccc1
BDBM93514 Clc1ccc(\C=C2\CN(C\C(=C\c3ccc(Cl)c(Cl)c3)C2=O)C(=O)CCN2CCOCC2)cc1Cl
BDBM93515 CN(C)CCC(=O)N1C\C(=C\c2ccccc2)C(=O)\C(C1)=C/c1ccccc1
BDBM93516 CCN(CC)CCC(=O)N1C\C(=C\c2ccccc2)C(=O)\C(C1)=C/c1ccccc1
BDBM93517 O=C(CCN1CCCCC1)N1C\C(=C\c2ccccc2)C(=O)\C(C1)=C/c1ccccc1
BDBM93518 O=C(CCN1CCOCC1)N1C\C(=C/c2ccccc2)C(=O)\C(C1)=C\c1ccccc1
BDBM93519 CC1CC(C)(CC(C(O)CC2CC(=O)NC(=O)C2)C1=O)OC(C)=O
BDBM93520 [H]C12CC(OC(C)=O)C(C)(C11CO1)C1(C)CCC(C)=CC1O2 |c:20,TLB:11:10:3.2:21.13.20,THB:12:10:3.2:21.13.20,4:3:10:21.13.20,15:13:10:3.2,14:13:10:3.2|
BDBM93521 Cc1ccc(cc1)S(=O)(=O)N(CC#C)C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@H](Cn2n1c(=O)ccc2=O)OC(=O)NCc1ccccc1F
BDBM93522 O=C1C(Cc2ccccc12)=C(N1CCOCC1)c1ccccc1
BDBM93523 CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)OC(=O)CC23)C1 |t:15|
BDBM93524 CCSc1ccc(cc1)-c1cc(NC=O)c2ncc(-c3cccc(c3)C(=O)NCCN(C)C)n2c1
BDBM93525 OC(c1ccc(NS(=O)(=O)c2ccc(Cl)c3nonc23)cc1)(C(F)(F)F)C(F)(F)F
BDBM93526 CS(=O)(=O)c1ccc(cc1[N+]([O-])=O)C(=O)OCC(=O)N1CCN(CCC2CCCCC2)CC1
BDBM93527 [H][C@]12C[C@@]3([C@@H](O)CC4[C@@](C)(CCC[C@@]4(C)C(O)=O)C3CC1)C(=O)C2=C
BDBM93528 [H][C@]12C[C@@]3([C@@H](O)CC4[C@@](C)(CC[C@H](OC(C)=O)[C@@]4(C)C3CC1)C(=O)OC)C(=O)C2=C
BDBM93529 [H][C@]12C[C@@]3([C@H](C[C@]4([H])[C@@](C)(CC[C@H](OC(C)=O)[C@@]4(C)[C@]3([H])CC1)C(=O)OC)OC(C)=O)C(=O)C2=C
BDBM93464 Clc1ccc(cc1)C(=O)Cn1ncc(Cl)c(Cl)c1=O
BDBM93495 Cn1cnc(c1S(=O)(=O)Oc1ccc(Cl)cc1)[N+]([O-])=O
BDBM93465 Cc1noc2ncnc(Sc3c(Cl)cccc3Cl)c12
BDBM93466 [O-][N+](=O)c1cc(ccc1F)S(=O)(=O)N1CCCCCC1
BDBM93530 O=c1ccc2ccccc2c2ccccc12
BDBM93531 [#6]-[#6](=O)-[#8]\[#7]=[#6]-1/[#6]=[#6]\[#6](\[#6]=[#6]-1)=[#6](/C#N)-c1ccccc1 |c:6,9|
BDBM93532 CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C(C)C)C(=O)c1ccccc21
BDBM93533 CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc21
BDBM93534 CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc21
BDBM93535 CCCCCN1[C@@H]2c3ccc(Cl)cc3C[C@]2(C(=O)OCC)c2ccc(OC)cc2C1=O
BDBM93536 CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
BDBM93537 CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
BDBM93538 CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc21
BDBM93539 CCOC(=O)[C@]12Cc3ccc(C)cc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc21
BDBM93540 CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C1CCCCC1)C(=O)c1ccccc21
BDBM93541 CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
BDBM93542 CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
BDBM93543 CCOC(=O)[C@]12Cc3ccc(C)cc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
BDBM93544 CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
BDBM93467 [O-][N+](=O)c1cc(\C=N\NC(=O)CN2CCN(CC2)S(=O)(=O)c2ccc(Br)cc2)ccc1Cl
BDBM93468 [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1cccc(c1)C(F)(F)F
BDBM93469 CC(NC(=O)CN(c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(Cl)c(c1)[N+]([O-])=O)c1ccccc1
BDBM93471 CN(CC(=O)Nc1ccc(C)cc1)C(=O)Cn1ncc(Cl)c(Cl)c1=O
BDBM93472 Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1ncc(Cl)c(Cl)c1=O
BDBM93473 CC(=O)Nc1ccc(cc1)S(=O)(=O)N1c2ccccc2C(C)=CC1(C)C |c:23|
BDBM93474 CNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c(c1)[N+]([O-])=O
BDBM93475 CN1CCN(CC1)c1ccc(NC(=O)c2c3CN(Cc4ccccc4)CCc3nc3ccccc23)c(C)c1
BDBM93476 CCC(=O)Nc1ccc(cc1)C(=O)Cn1ncc(Cl)c(Cl)c1=O
BDBM93478 O=C(\C=C1/C(=O)Nc2ccccc12)/C=C1\C(=O)Nc2ccccc12
BDBM93479 Oc1ccc(cc1)C(=O)\C=C\c1ccc(Cl)c(c1)[N+]([O-])=O
BDBM93480 Cc1c(C(=O)Nc2ccccc2)c2ccc(cc2n1O)C(F)(F)F
BDBM93481 C=CCOc1cccc(c1)C(=O)\C=C1\C(=O)Nc2ccccc12
BDBM93482 C=CCOc1ccccc1C(=O)\C=C1\C(=O)Nc2ccccc12
BDBM93483 CCOc1cc(\C=C2/COc3ccccc3C2=O)cc(Br)c1OCC(=O)N(C)C
BDBM93484 CCN(CC)CCN1C(=O)\C(S\C1=N/c1ccc(OC)cc1)=C/c1ccc(Cl)c(c1)[N+]([O-])=O
BDBM93485 COc1ccc(OC)c2sc(nc12)N(CCN(C)C)C(=O)\C=C\c1cccs1
BDBM93486 Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)NCc2ccccc2)c1
BDBM93487 CN(C)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(C)cccc2s1
BDBM93488 CC(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc(o2)[N+]([O-])=O)cc1Cl
BDBM93489 Cc1n(nc2c(nnc(C)c12)N1CCC(CC1)C(=O)NCc1ccccc1C)-c1ccc(C)cc1
BDBM93490 CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
BDBM93491 COc1ccc(OC)c2sc(nc12)N(CCCN(C)C)C(=O)CCS(=O)(=O)c1ccccc1
BDBM93492 CN1CCN(CC1)c1ccc(cc1NC(=O)\C=C\c1ccc(Cl)c(c1)[N+]([O-])=O)S(=O)(=O)N1CCCCC1
BDBM93493 [O-][N+](=O)c1cc(\C=C2/SC(=O)N(CCNC(=O)C3=COCCO3)C2=O)ccc1Cl |t:17|
BDBM93494 Clc1cnn(CC(=O)NC(=O)NC2CCCCC2)c(=O)c1Cl
BDBM50007082 COc1cc(\C=C\[N+]([O-])=O)ccc1O
BDBM50059989 Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1 |w:12.11,5.4|
BDBM50067040 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
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|
BDBM50129555 C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N |c:10,t:12|
BDBM50131991 O=C(\C=C1\C(=O)Nc2ccccc12)c1ccccc1
BDBM50163744 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O |w:6.6,13.13|
BDBM50208827 OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O |c:4|
BDBM50293603 O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O |r,c:2|