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265 SMILES Strings for metallo-beta-lactamase IMP-1

Compound NameSMILES String
BDBM21642 C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=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,)|
BDBM34608 O=C1CCn2cnc3cccc4ccc1c2c34
BDBM37601 CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
BDBM37863 Cc1ccc(cc1)S(=O)(=O)n1[nH]c(=O)cc1NC(=O)c1cccs1
BDBM38499 S=c1[nH]nc(-c2ccccc2)n1C1CCCC=C1 |c:18|
BDBM37250 Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCCCCC1
BDBM41501 Cn1c2cccc3C(=O)c4ccccc4-c(c(NCCc4ccccc4)c1=O)c23
BDBM40973 OP(O)(=O)c1ccccc1OCCCCCOc1ccccc1P(O)(O)=O
BDBM41474 COCCCNc1c2-c3ccccc3C(=O)c3cccc([nH]c1=O)c23
BDBM40948 OP(O)(=O)C(=C)c1cccc2ccccc12
BDBM40022 Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1
BDBM39880 CCNc1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
BDBM39597 OP(O)(=O)c1ccccc1OCc1ccccc1
BDBM43230 OC(=O)c1ccccc1Sc1ncnc2sc3CCCc3c12
BDBM45696 CSc1nc(SCC(O)=O)c2c3CC(C)(C)OCc3sc2n1
BDBM47591 CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3ccccc23)c1
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
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
BDBM51030 CCCCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
BDBM51212 Oc1ccc2C(=O)N(Cc3ccco3)C(=O)c3cccc1c23
BDBM51123 CCOC(=O)C1CCCN(C1)c1ccc([N+]([O-])=O)c2nonc12
BDBM51165 Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1ccccc1
BDBM51269 CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23
BDBM51225 COc1ccc(\C=C2/CCCc3c2nc2ccccc2c3C(O)=O)cc1OC
BDBM50864 CCCCNc1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
BDBM50875 FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34
BDBM50972 CCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
BDBM53070 CCOC(=O)c1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
BDBM53185 FC(F)(F)c1nc2cccc3ccc(C=O)c([nH]1)c23
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
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
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|
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
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|
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
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|
BDBM61733 CC(C)n1cc(CN=Nc2ccc(Cl)c(c2)C(O)=O)c2ccccc12 |w:7.6|
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
BDBM61118 COc1ccccc1[N+]1=N[C-](CC1c1ccccc1)c1ccc(cc1)[N+]([O-])=O |t:9|
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|
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
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
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
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
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
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
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
BDBM64722 CC(C)n1cc(\C=C\c2cc[n+](C)cc2)c2ccccc12
BDBM63710 OC(=O)c1csc(n1)-c1ccccc1
BDBM50042528 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1c(Cl)cc(Cl)cc1Cl |(-5.8,-11.85,;-4.26,-11.87,;-3.45,-10.55,;-1.91,-10.57,;-1.02,-9.31,;-1.5,-7.84,;-.25,-6.94,;1.01,-7.84,;2.47,-7.38,;3.96,-8.12,;2.8,-5.87,;4.28,-5.45,;4.68,-3.96,;.52,-9.31,;1.42,-10.57,;2.96,-10.55,;3.73,-11.88,;5.27,-11.88,;6.03,-10.55,;5.24,-9.22,;3.72,-9.24,;7.57,-10.53,;8.34,-11.88,;9.88,-11.87,;10.63,-10.53,;9.86,-9.19,;8.32,-9.21,;7.77,-7.74,;9.03,-6.84,;8.57,-5.37,;7.04,-5.37,;6.54,-6.83,;-.64,-5.43,;.46,-4.34,;1.87,-4.11,;.04,-2.86,;-1.43,-2.45,;-1.85,-.94,;-2.52,-3.56,;-2.12,-5.04,;-3.26,-6.11,)|
BDBM50042531 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cccc(Cl)c1Cl
BDBM50042532 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C
BDBM50042535 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cccc(Cl)c1
BDBM50042540 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C(F)(F)F
BDBM50042542 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cccc(Cl)c1Cl
BDBM50042543 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccc(Cl)cc1Cl
BDBM50042544 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1[N+]([O-])=O
BDBM50042548 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cccc(Cl)c1
BDBM50042555 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1
BDBM50042556 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccc(Cl)cc1
BDBM50042557 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1[N+]([O-])=O
BDBM50042558 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1-c1ccccc1
BDBM50042559 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1Cl
BDBM50042561 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1Cl
BDBM50042562 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1-c1ccccc1
BDBM50042564 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccc(Cl)cc1
BDBM50042565 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1c(Cl)cccc1Cl |(-6.39,-5.83,;-4.86,-5.84,;-4.08,-4.52,;-2.54,-4.53,;-1.61,-3.29,;-2.1,-1.82,;-.85,-.9,;.39,-1.82,;1.86,-1.35,;2.18,.16,;3.35,-2.08,;-.08,-3.29,;.81,-4.53,;2.36,-4.52,;3.12,-5.86,;4.66,-5.84,;5.42,-4.52,;4.63,-3.2,;3.1,-3.2,;6.96,-4.5,;7.72,-5.84,;9.27,-5.84,;10.01,-4.5,;9.25,-3.16,;7.71,-3.16,;7.18,-1.7,;8.42,-.81,;7.94,.66,;6.41,.66,;5.94,-.81,;-1.26,.59,;-2.73,.98,;-3.86,-.07,;-3.12,2.44,;-2.04,3.56,;-.56,3.14,;-.16,1.68,;1.25,1.9,)|
BDBM50042568 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccc(Cl)cc1Cl
BDBM50042569 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C
BDBM50042574 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cc(Cl)ccc1Cl
BDBM50042576 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1c(Cl)cc(Cl)cc1Cl |(-2.96,-14.32,;-1.41,-14.32,;-.64,-13.02,;.92,-13.03,;1.82,-11.79,;1.36,-10.32,;2.6,-9.41,;3.84,-10.32,;5.31,-9.83,;5.63,-8.33,;6.79,-10.57,;3.37,-11.79,;4.27,-13.03,;5.81,-13.02,;6.57,-14.35,;8.11,-14.34,;8.86,-13.02,;8.09,-11.69,;6.56,-11.7,;10.41,-13,;11.18,-14.34,;12.71,-14.32,;13.48,-13,;12.69,-11.64,;11.16,-11.67,;10.63,-10.21,;11.87,-9.31,;11.4,-7.85,;9.86,-7.83,;9.38,-9.3,;2.2,-7.88,;3.31,-6.78,;4.76,-6.54,;2.91,-5.28,;1.4,-4.86,;.98,-3.34,;.29,-5.99,;.69,-7.47,;-.47,-8.57,)|
BDBM50042577 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cc(Cl)ccc1Cl
BDBM50042578 CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C(F)(F)F
BDBM50042579 CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1
BDBM50121953 OC(=O)CCS
BDBM50336508 CC\C(C([O-])=O)=C(/CC)C([O-])=O
BDBM50336509 OC(=O)CS
BDBM50336510 COC1OC(C)=Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12 |c:5|
BDBM50336511 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(Sc3cc4ccccc4s3)=C(N2C1=O)C(O)=O |r,c:19|
BDBM50330325 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
BDBM50421214 Nc1cccc(c1)C1=N[C@@H](CS1)C(O)=O |r,t:8|
BDBM50421215 CC(=O)Nc1cccc(c1)C1=N[C@@H](CS1)C(O)=O |r,t:11|
BDBM50421216 CC(C)(C)OC(=O)Nc1cccc(c1)C1=N[C@@H](CS1)C(O)=O |r,t:15|
BDBM50421218 COc1cccc(CC(=O)NCC2=N[C@@H](CS2)C(O)=O)c1 |r,t:12|
BDBM50421219 CC(C)(C)OC(=O)NCC1=N[C@@H](CS1)C(O)=O |r,t:9|
BDBM50421220 OC(=O)[C@@H]1CSC(=N1)c1ccccc1 |r,c:6|
BDBM50421221 OC(=O)c1csc(Cc2ccccc2)n1
BDBM50421222 OC(=O)[C@H]1CSC(=N1)c1ccccc1 |r,c:6|
BDBM50421223 OC(=O)[C@@H]1CSC(Cc2ccccc2)N1 |r|
BDBM50421224 OC(=O)[C@@H]1CSC(N1)c1ccccc1 |r|
BDBM50421225 OC(=O)[C@@H]1CSC(=N1)c1ccc(Br)cc1 |r,c:6|
BDBM50421226 OC(=O)[C@@H]1CSC(=N1)c1ccccc1O |r,c:6|
BDBM50421227 OC(=O)[C@@H]1CSC(CNC(=O)OCc2ccccc2)=N1 |r,c:19|
BDBM50421228 OC(=O)[C@@H]1CSC(Cc2ccccc2)=N1 |r,c:14|
BDBM50421229 OC(=O)[C@@H]1CSC(=N1)c1ccc(Cl)cc1 |r,c:6|
BDBM50421217 OC(=O)[C@@H]1CSC(CNC(=O)Cc2ccccc2)=N1 |r,c:18|