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719 SMILES Strings for MPI protein

Compound NameSMILES String
BDBM29643 CN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31
BDBM29644 CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31
BDBM22775 CC(C)(C)C1=CC(=O)C(=O)C(=C1)C(C)(C)C |c:10,t:4|
BDBM29680 COc1cccc(c1)-n1c(SCc2cc(=O)oc3cc(O)c(O)cc23)nc2ccccc2c1=O
BDBM29632 CCOC(=O)Cc1csc(n1)-n1sc2ccccc2c1=O
BDBM30725 COc1ccc(cc1)-n1c(NC(=O)c2ccco2)c(C#N)c2nc3ccccc3nc12
BDBM33078 CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1
BDBM33128 CCN(CC)c1ccc(NC(=O)c2ccccc2Br)cc1S(=O)(=O)Nc1ccccc1OC
BDBM33152 CNCc1ccccc1Sc1ccc(O)c(O)c1
BDBM33143 CN=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:12.13,1.0|
BDBM33162 Oc1c([O-])ccc(C[NH+]=Nc2ccc(cc2S(=O)(=O)N2CCOCC2)[N+]([O-])=O)c1O |w:9.9|
BDBM33145 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN=Cc1ccc(O)c(O)c1O |w:17.17|
BDBM33085 Clc1nss\c1=N\c1ccc(cc1)C#N
BDBM33086 COc1cc(\N=c2\ssnc2Cl)c(OC)cc1Cl
BDBM33090 CCN=c1scc(C)n1N=Cc1ccc(O)c(O)c1O |w:9.9,2.1|
BDBM33091 Oc1c(O)c(=O)cc[c-]1C=[NH+]NC(=O)C(NC(=O)c1ccccc1)=Cc1ccc(cc1)[N+]([O-])=O |w:10.11,24.26|
BDBM33094 CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1
BDBM33049 COc1cc(OC)cc(c1)\N=c1\ssnc1Cl
BDBM33096 OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
BDBM33169 COc1cc(CNc2ccc(cc2)N2CCCC2)cc(Cl)c1OC
BDBM33175 Cc1c(\N=C2/C=CC(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C |c:5|
BDBM33178 Clc1nss\c1=N/c1ccc(Br)cc1
BDBM33179 Nc1ccccc1\N=c1\ssnc1Cl
BDBM33110 Oc1ccc2cc(Br)ccc2c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 |w:13.15|
BDBM33187 Clc1nss\c1=N\c1cccc(c1)C#N
BDBM34273 CC(=O)C(C(C)=O)c1c(Cl)c(O)c(O)c2c(coc12)C(=O)c1ccccc1
BDBM34336 O=c1n(sc2ccccc12)-c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1
BDBM32278 N(c1ccccc1)c1cccc(Nc2ccccc2)n1
BDBM32042 Oc1ccc(C=Nc2ccc3ncccc3c2)c(O)c1 |w:6.6|
BDBM34233 O=c1n([se]c2ccccc12)-c1ccccc1
BDBM32096 Nc1nc-2c(CCc3c-2cnn3-c2ccccc2)s1
BDBM32097 Nc1cccc2cnccc12
BDBM34201 COc1ccc(OC)c(Nc2nc(cs2)-c2ccc(O)c(O)c2)c1
BDBM34221 Cc1cc(C)n2c(n[nH]c2=S)n1
BDBM34334 O=P(Nc1nccs1)(c1nc2ccccc2s1)c1ccccc1
BDBM33191 CCOC(=O)c1ccc(cc1)\N=c1\ssnc1Cl
BDBM33725 CC(=O)N1C(=O)C(=C2SC(=S)N(C2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc12 |w:6.30|
BDBM33051 COc1cc(cc(OC)c1OC)\N=c1\ssnc1Cl
BDBM33621 ON1C2=CC=CC(=N)C2=NC11CCCCC1 |c:4,9,t:2|
BDBM32312 COc1cc(\C=C2/CC\C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
BDBM32025 O=C1C=Cc2ccccc2\C1=C\NC12CN3CN(C1)CCN(C3)C2 |c:2,TLB:12:13:16:21.22.19.20,THB:23:21:13.14.18:16,23:13:16:21.22.19.20,19:17:14:21.23.22,20:21:14:17.18.16|
BDBM32078 FC(F)(F)C1(NC(=O)NCCN2CCOCC2)Oc2ccc(Cl)cc2O1
BDBM32083 CCOC(=O)c1c(C)oc2c1c(C=NCC1CCCO1)c(O)c1ccccc21 |w:13.14|
BDBM32026 Nc1ccc2ncccc2c1
BDBM32027 CN(C)\C=N\c1c(Br)cc(Br)c2nonc12
BDBM32033 CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc12
BDBM32039 Cc1coc2c(O)cc3C4CCCNC(=O)C4(Oc3c12)N1CCCCC1
BDBM34568 OCCNc1nc(NCc2ccccc2)c2CN(Cc3ccccc3)CCc2c1C#N
BDBM34569 CCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1
BDBM34570 COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C
BDBM34611 CC1CCCN(CCC(=O)c2ccc(Br)cc2)C1
BDBM34612 Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
BDBM34613 Cc1cc(=O)c2c(O)c(O)ccc2o1
BDBM34614 Fc1ccccc1N1CCN(CCC(=O)c2ccc(Br)cc2)CC1
BDBM34615 Oc1ccc(CN2CCCc3ccccc23)c2cccnc12
BDBM34655 CCOC(=O)c1c(N)sc(N)c1C(=O)OCC
BDBM34656 Cc1ccccc1N=Cc1cccc(O)c1O |w:7.7|
BDBM34657 CC1=CC(C=CC1=O)=NOS(=O)(=O)c1ccccc1 |w:8.9,c:4,t:1|
BDBM34658 CCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1
BDBM34731 [O-][N+](=O)c1cccc(c1)C(=O)CCNc1ccccc1
BDBM34732 COc1cc(cc(OC)c1OC)C(=O)ON=C1C=CC(=O)C(C)=C1 |w:15.15,c:18,23|
BDBM34733 Cc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
BDBM34843 [O-][N+](=O)c1ccc2c(NC3(CCCCC3)[N+]2=O)c1[N-]CCc1ccccc1
BDBM34844 Cn1cccc1\C=C1/CCc2ccccc2C1=O
BDBM34845 CCN1\C(=C\c2cc[n+](CC=C)c3ccccc23)C=Cc2cc(C)ccc12 |c:20|
BDBM34888 [O-][N+](=O)c1ccc(\C=N\c2cccc3ccccc23)s1
BDBM34889 Cc1cc(=O)n2cccc(O)c2n1
BDBM34932 CCn1c(C)c(CS(=O)(=O)c2ccccc2)[nH]c1=O
BDBM34933 CC1(C)CNc2cc(N)ccc2S1
BDBM34934 O=Cc1ccnc(n1)-c1ccc(OC(=O)c2ccco2)cc1
BDBM34935 CC(C=Cc1ccco1)=NNC(=O)CNc1ccc2ccccc2c1 |w:9.10,2.1|
BDBM34974 Oc1ccc(C=NN(Cc2ccccc2)c2ccccc2)c(O)c1O |w:6.6|
BDBM34975 Nn1c(Cc2ccc(Br)cc2)n[nH]c1=S
BDBM34976 COc1cc(NC(c2ccccc2)c2ccccc2)cc(OC)c1OC
BDBM34571 Oc1cc2ccc(=O)oc2cc1O
BDBM34572 Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4|
BDBM34573 [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC11CCCCC1 |c:1,16|
BDBM34574 OCCCNc1nc(NCc2ccccc2)c2CN(Cc3ccccc3)CCc2c1C#N
BDBM34575 C\N=C(/c1ccco1)n1c(=S)nc(-c2ccco2)n(C)c1=S
BDBM34576 CN1CCc2c(C1)c(NCC=C)nc(NCc1ccccc1)c2C#N
BDBM34577 CCN1CCc2c(C1)c(NCCO)nc(NCc1ccccc1)c2C#N
BDBM34616 Cc1nc2c(c[nH]n2c(=O)c1Cl)C(=O)NCCc1ccccc1
BDBM34617 OCCN1CCN(CC1)C(c1cccs1)c1ccc2cccnc2c1O
BDBM34659 Cc1ccccc1NCc1ccc(O)c2ncccc12
BDBM34660 Cc1cccc(c1)N1CCc2c1nc1ccc(Br)cc1c2N
BDBM34696 COC(=O)C(N)Cc1ccc(O)c(O)c1
BDBM34697 CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
BDBM34734 COc1cc(NC(=S)Nc2cccnc2)cc(OC)c1
BDBM34735 COc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1
BDBM34736 CCOC(=O)C1=C(C(=O)c2ccccc2C1=O)c1ccc(OC)cc1 |t:5|
BDBM34846 CN(C)c1ccc(cc1)[N+](\[O-])=C\c1ccc(C)c2nsnc12
BDBM34847 COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC=C
BDBM34848 CN1C=C\C(=C/c2cc[n+](C)c3ccccc23)c2ccccc12 |c:2|
BDBM34891 CCOC(=O)c1c(N)scc1-c1cccs1
BDBM34892 CCn1c2ccc(N)cc2n(CC)c1=O
BDBM34893 CN(C)c1cc(N=NCc2ccccc2)nc(n1)N(C)C |w:6.5|
BDBM34894 Cc1cccc(Oc2c([N+]([O-])=O)c(=O)n(C)c3ccccc23)c1
BDBM34936 Nc1cc2nc[nH]c2cc1N
BDBM34937 CCOC(=O)N1CCN(CC1)c1cc(NCCO)c([N+]([O-])=O)c2nonc12
BDBM34340 Cc1ccc(cc1S(=O)(=O)N1CCCCC1)-n1sc2ccccc2c1=O
BDBM34343 CCn1c2ccccc2c2nc3cc(ccc3nc12)S(=O)(=O)N1CCOCC1
BDBM34618 COc1cccc(CNc2ccc(cc2)N2CCCCC2)c1OC
BDBM34619 CCN(CC)c1ccc2oc(=O)c(C)nc2c1
BDBM34620 Oc1c(CN2CCN(CC2)c2ccccn2)cc(Cl)c2cccnc12
BDBM34661 [#6]-[#8]-[#6](=O)-[#6]-1=[#6](-[#16]\[#6](-[#16]-1)=[#6]-1/[#6](=S)C([#6])([#6])[#7](-[#6](=O)-[#6]-2-[#6]-[#6]-2)-c2ccccc-12)-[#6](=O)-[#8]-[#6] |t:4|
BDBM34662 COc1ccc2C(=O)C(CCc2c1)=CNc1ccc2OCOc2c1 |w:13.15|
BDBM34665 [#6]-[#8]-[#6](=O)-[#6]-1=[#6](-[#16]\[#6](-[#16]-1)=[#6]-1/[#6](=S)C([#6])([#6])[#7](-[#6](=O)-[#6](-[#6])-[#6])-c2ccccc-12)-[#6](=O)-[#8]-[#6] |t:4|
BDBM34666 COc1ccc2ccc3OC4(C=Nc3c2c1)N(C)c1ccccc1C4(C)C |c:11|
BDBM34667 COc1ccc2N(C(=O)Nc3ccccc3)C(C)(C)C=C(C)c2c1 |t:20|
BDBM34698 Nc1n[nH]c(=S)n1NC1=c2ccccc2=NC1=O |c:9,16|
BDBM34699 [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCC(O)C3)c(C#N)c21 |TLB:5:3:11:6.9.8,THB:2:3:9:1.11.8,2:1:9:3.12.5|
BDBM34700 O=C(NC(=S)Nc1nc-2c(CSc3ccccc-23)s1)c1ccccc1
BDBM34737 Cc1ccc(cc1)-n1sc2ccccc2c1=O
BDBM34738 COc1ccc(cc1)N(C)C(=S)Nc1ccc2nc(C)c(C)nc2c1
BDBM34739 Cc1ccc2[nH]c(=O)c(C=C3C(=O)NC(=O)NC3=O)cc2c1 |(13.85,-1.03,;12.52,-1.8,;12.52,-3.4,;11.13,-4.2,;9.75,-3.37,;8.41,-4.14,;7.08,-3.37,;5.75,-4.14,;7.08,-1.83,;5.75,-1.06,;5.75,.48,;4.41,1.25,;3.08,.48,;4.41,2.79,;5.75,3.56,;5.75,5.1,;7.08,2.79,;7.08,1.25,;8.41,.48,;8.41,-1.06,;9.75,-1.83,;11.13,-1.01,)|
BDBM34775 CCN1c2ccccc2N(C)C1(C)c1ccccc1
BDBM34849 Cc1ccccc1-n1sc2cc(F)ccc2c1=O
BDBM34850 CC(=NNC(=O)CNc1cccc2ccccc12)c1ccccc1 |w:2.2|
BDBM34851 Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
BDBM34895 Cc1ccc2cc(N)ccc2n1
BDBM34896 [O-][N+](=O)c1cc(c(Nc2ccccn2)c(c1)[N+]([O-])=O)[N+]([O-])=O
BDBM34897 COc1ccc(cc1)N(C)C(=O)Nc1ccc2nsnc2c1
BDBM34938 OC(=O)CN1C(=S)S\C(=C/c2ccc(SCc3ccccc3)o2)C1=O
BDBM34939 CC1=NOC(=O)\C1=C/c1ccc(o1)-c1ccc(Cl)c(c1)C(O)=O |t:1|
BDBM34940 OC(=O)c1ccc(C=NNC(=O)CNc2ccc3ccccc3c2)cc1 |w:8.8|
BDBM34941 CC(=O)NNC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc21
BDBM34621 FC(F)(F)C1(F)SC(NC(=O)NC2CCCCC2)=NC1=O |c:18|
BDBM34622 CCOC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1
BDBM34623 C1CCCN(CC1)c1cc(n[nH]1)-c1ccccc1
BDBM34624 COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCC(=O)NC(C)(C)C
BDBM34625 CCOc1ccc(CNc2ccc(cc2)N2CCCC2)cc1
BDBM34626 CCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C
BDBM34627 COc1ccccc1CNc1ccc(cc1)N1CCCCC1
BDBM34663 COc1ccc(cc1)C(=O)C[N+]1(C)CCOCC1
BDBM34664 On1c2CCCCc2c2c1ccc1nonc21
BDBM34701 CN(CCO)c1nc(N)c2c(N)nc3N(C4CCCC4)C(=O)Cc3c2c1C#N
BDBM34740 Oc1cc(-c2ccccc2)c2ccccc2c1
BDBM34741 Oc1ccccc1Oc1c(F)c(F)nc(N2CCCC2)c1F
BDBM34742 C[N-]c1c2NC3(CCCCC3)[N+](=O)c2ccc1[N+]([O-])=O
BDBM34743 N[n+]1cnn[c-]1\[NH+]=N\[CH-]c1ccc(o1)-c1ccccc1[N+]([O-])=O
BDBM34744 O=C1C=Cc2cc(=C3SC4CCc5ccccc5C4=N3)c(=O)oc2=C1 |w:7.7,c:2,20,27|
BDBM34745 Oc1ccc(CN=Nc2cc(nc(n2)N2CCCC2)N2CCCC2)cc1O |w:7.7|
BDBM34746 Oc1cccc(CN=Nc2cc(nc(n2)N2CCOCC2)N2CCOCC2)c1 |w:8.8|
BDBM34747 Oc1cc(=O)[nH]c2nc(Nc3cccc(c3)C(F)(F)F)sc12
BDBM34748 [#6]-c1c(\[#7]=[#6]-2\[#6]=[#6]-[#6](=O)-[#6]=[#6]-2)c(=O)n(-c2ccccc2)n1-[#6] |c:5,9|
BDBM34749 Fc1ccccc1Nc1nc-2c(CCc3ccccc-23)s1
BDBM34750 COc1ccc(cc1)-n1c(=S)[nH]c2sc-3c(CCc4ccccc-34)c2c1=O
BDBM34777 CCOC(=O)CNCCC(=O)c1ccc(Br)cc1
BDBM34778 CN(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 |c:8|
BDBM34779 CCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+]([O-])=O
BDBM34780 CCCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+]([O-])=O
BDBM34781 OCCNc1cc(N2CCC3(CC2)OCCO3)c2nonc2c1[N+]([O-])=O
BDBM34782 Cc1nn[c-](\[NH+]=N\[CH-]c2ccc(o2)-c2ccccc2[N+]([O-])=O)[n+]1N
BDBM34783 Cc1cc(C)n(n1)-c1nc(C)cc(N=NCc2ccc(O)cc2O)n1 |w:13.13|
BDBM34784 Cc1cc2nc3c(nc2cc1N)[nH]c(=O)n(C1CCCCC1)c3=O
BDBM34785 [#6]-c1c(\[#7]=[#6]-2\[#6]=[#6](-[#6])-[#6](=O)-[#6](-[#6])=[#6]-2)c(=O)n(-c2ccccc2)n1-[#6] |c:11,t:5|
BDBM34812 CN(C(=S)Nc1cccnc1)c1ccc(O)cc1
BDBM34813 Fc1ccccc1NS(=O)(=O)c1cccc(NC(=O)\C=C\c2ccccc2)c1
BDBM34814 CCOc1ccc(NC(=S)Nc2cccc3cnccc23)cc1
BDBM34815 C=CCn1c(SCC(=O)N2N=C(CC2c2ccco2)c2ccco2)nnc1-c1ccncc1 |c:10|
BDBM34816 CC(=O)N(c1ccc(Br)cc1)c1c(O)c2ccccc2c(O)c1N=C
BDBM34817 CCOC(=O)C(Nc1ccc2ccccc2c1)C(=O)OCC
BDBM34818 COc1cc(CN2CCN(CC2)c2ccccc2F)c(cc1OC)[N+]([O-])=O
BDBM34819 COCCOC(=O)C1C(C)=NC2(O)c3ccccc3C(=O)C12O |c:9|
BDBM34820 Cc1cccc(CN=Nc2cc(nc(n2)N2CCOCC2)N2CCOCC2)c1 |w:8.8|
BDBM34821 [O-][N+](=O)c1cccc(c1)C(=O)N[N-][CH+]c1ccc(o1)N1CCOCC1
BDBM34852 Cn1cc2ccc(N)cc2n1
BDBM34853 Nc1cc2nn(nc2cc1Cl)-c1ccccc1
BDBM34854 Oc1ccc2ccccc2c1C=NC1CCCCC1 |w:12.14|
BDBM34855 Cc1n[nH]c(=S)n(NC(=O)CC(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O
BDBM34898 Brc1ccc(cc1)C(=O)CCN1CCOCC1
BDBM34899 CCCCc1c(C)nc2ccc(Br)cc2c1SC(N)N
BDBM34900 Cc1c(CN2CCCCC2)c(O)n(CCO)c(=O)c1C#N
BDBM34578 Cc1ccc2[nH]c-3c(CCc4c[nH]nc-34)c2c1
BDBM34579 CN(Cc1c(O)ccc2c3ccccc3c(=O)oc12)C1CCCCC1
BDBM34669 CC(C)CCOc1ccc(cc1)C(=O)C[N+]1(C)CCOCC1
BDBM34670 Cc1cc(C)c(C(N)=O)c(Nc2cccc3ccccc23)n1
BDBM34702 CN=c1scc(C)n1N=Cc1ccc(O)c(O)c1O |w:8.8,1.0|
BDBM34703 CCOC(=O)N1CCN(CC1)C(c1cccnc1)c1ccc2cccnc2c1O
BDBM34704 CCOC(=O)c1c(C)oc2c1c1CN(Cc3ccccn3)COc1c1ccccc21
BDBM34705 OC(=O)Cc1sc(N=NCc2ccc(o2)-c2ccccc2[N+]([O-])=O)nc1O |w:7.6|
BDBM34706 CCOc1cc2c(C#N)c(nc(N)c2c(N)n1)N1CCCCC1
BDBM34856 CCOC(=O)c1c(N)scc1-c1ccc(C)s1
BDBM34857 Oc1c(CN2CCOCC2)ccc2ccccc12
BDBM34858 Cc1cccc(NCc2ccc(O)c3ncccc23)c1C
BDBM34901 CC(C)N(C(C)C)C(=O)Nc1ccc2nsnc2c1
BDBM34902 CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1 |c:17,t:11|
BDBM34903 COc1ccc(NC=C2CCc3ccccc3C2=O)cc1 |w:7.6|
BDBM34942 COc1ccc(Nc2nc3[nH]c(=O)cc(O)c3s2)cc1
BDBM34943 CCOC(=O)c1c2ccc(OCC(=O)NN)cc2n2ccccc12
BDBM34944 NC(=O)COc1ccc2c(C#N)c3ccccn3c2c1
BDBM34580 CN(O)\C=c1\ccc2=CC=CC(=O)c2n1 |c:9,t:7|
BDBM34581 CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
BDBM34582 CCc1cc(cc2c1[nH]c1ccccc21)N1CCOCC1
BDBM34583 CC(C)(C)C1=Nn2c(SC1)nnc2-c1n[nH]c2CCCc12 |t:4|
BDBM34668 Cc1ccc(cc1)-n1nc2cc(C)c(N)cc2n1
BDBM34859 Cc1cccc(NCc2ccc(O)c3ncccc23)c1
BDBM34860 CCOC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1
BDBM34904 Nc1ccc2OC3(CCCCC3)Oc2c1
BDBM34905 CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
BDBM34906 CCOC(=O)c1nn(-c2ccccc2C)c(=O)c2c(N)scc12
BDBM34945 Cc1c(C(O)=O)c(nc2ccc(cc12)N1CCOCC1)C(O)=O
BDBM34946 OC(=O)\C=C\C(=O)Nc1ccc2OCC(=O)Nc2c1
BDBM34947 CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=S)NCCCOC
BDBM34346 Cc1ccnc(n1)-n1sc2ccccc2c1=O
BDBM34584 CN(C)c1ccc2nonc2c1N
BDBM34585 CN1CC2(Cc3c1ccc1ccccc31)C(=O)N(C)C(=O)N(C)C2=O
BDBM34586 CN1CC2(Cc3c1ccc1ccccc31)C(=O)OC(C)(C)OC2=O
BDBM34587 CCC(C)N1C(=O)NC(=O)C2(CN(C)c3ccc4ccccc4c3C2)C1=O
BDBM34628 COc1ccc(cc1)-n1nc2cc(C)c(N)c(Br)c2n1
BDBM34629 CC1(C)Oc2ccc3ccc(=O)oc3c2-c2cnoc12
BDBM34630 Cc1sc2nc3ccc(nn3c(=O)c2c1C)N1CCCC1
BDBM34671 Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
BDBM34672 Clc1nss\c1=N\c1ccc(Cl)cc1
BDBM34673 COc1ccc(NC(=O)N2c3ccc(OC)cc3C(C)=CC2(C)C)cc1 |c:20|
BDBM34674 Cc1ccccc1-c1cc2C(=O)c3ccccc3-c2nn1
BDBM34675 CCCCn1c(NC(=O)c2ccco2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
BDBM34676 CCCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc12
BDBM34677 Cc1ccc(cc1)C(=O)c1coc-2c1C(=O)C(=O)c1ccccc-21
BDBM34678 Oc1ccc(C(=O)Cc2cnn(c2)-c2ccccc2)c(O)c1O
BDBM34679 COc1ccc(cc1)N1CCC(CNC(=O)Nc2ccccc2)C1
BDBM34680 O=C(NCc1ccco1)c1cccn2c1nc1cc3ccccc3cc1c2=O
BDBM34707 Oc1cc(=C)c(NOS(=O)(=O)c2ccccc2)cc1=C
BDBM34708 COc1ccccc1N1CCN(Cc2ccc(O)c3ncccc23)CC1
BDBM34709 [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)Cn1sc2ccccc2c1=O |TLB:8:1:12:6.9.5,THB:2:3:9:1.11.8,2:1:9:3.12.5|
BDBM34710 Oc1ccc(C=NNP(=S)(c2ccccc2)c2ccccc2)cc1O |w:6.6|
BDBM34861 OCCC1CN(Cc2c(O)ccc3ccccc23)CCN1CCc1ccccc1
BDBM34862 OC(=O)CCCc1sccc1N=Nc1c(O)ccc2ccccc12 |w:11.11|
BDBM34863 COc1cc(C=C2C(=O)NC(=O)N(C2=O)c2ccccc2)c(cc1OC)[N+]([O-])=O |w:5.4|
BDBM34864 CCc1cccc(C)c1NC(=S)NCC1CCN(C1)c1ccc(OC)cc1
BDBM34865 Fc1cccc(Cl)c1CNc1ccc(cc1)N1CCCC1
BDBM34866 CCC1(CC)Cc2ccccc2C2=C(C(=O)N3CCCCC3)C(=O)C(=O)N12 |c:13|
BDBM34867 Clc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)c(Cl)c1
BDBM34868 CCn1c(C)nc2cc(ccc12)C(=O)NN=Cc1cccc(O)c1O |w:15.16|
BDBM34869 Cc1cccc(c1)-n1c(=S)[nH]c2sc-3c(CCc4ccccc-34)c2c1=O
BDBM34870 Oc1cccc(C=NNC(=S)NCCN2CCOCC2)c1O |w:7.7|
BDBM34907 Cc1cc(C)c2cc(C=O)c(Cl)nc2c1
BDBM34908 CCC(C)c1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(C(C)=CC)c1O |w:26.28|
BDBM34948 Cc1ccccc1NC(=S)Nc1cccc2cnccc12
BDBM34949 COc1ccc(OCc2n[nH]c(=S)n2N)cc1
BDBM34950 CC1N(C)c2ccc(NC(C)=O)cc2C1(C)C
BDBM34514 COc1cc(OC)c(cc1OC)C1CC(=O)N2CN(C)CSC2=C1C#N |c:24|
BDBM34515 COc1ccc(N2CSC3=C(C#N)C(CC(=O)N3C2)c2cc(OC)c(OC)cc2OC)c(OC)c1 |c:9|
BDBM34631 COc1cc2CCN3CN(CC(O)=O)CC(C#N)=C3c2cc1OC |c:17|
BDBM34632 CCN1C(=O)c2cccc3c(N)ccc1c23
BDBM34633 COc1ccc(cc1)C(N1CCc2ccccc2C1)c1sc2nc(C)nn2c1O
BDBM34711 Cc1cc(SCC(=O)NN=Cc2ccc(O)c(O)c2O)c(C)cc1Br |w:9.8|
BDBM34712 COc1cc(cc(OC)c1OC)-c1nnc(SCc2cc(=O)oc3cc(O)c(O)cc23)o1
BDBM34713 CCOc1cc2c(C#N)c(nc(N)c2c(N)n1)N1CCNCC1
BDBM34714 Nc1scc2c(nn(-c3ccccc3)c(=O)c12)C(=O)NN=Cc1ccc(Cl)cc1 |w:20.22|
BDBM34715 Cc1cccc(c1)N1C(=S)NC(=O)C(=CN2CCN(CC2)C(=O)c2ccco2)C1=O |w:14.15|
BDBM34716 Oc1ccc(cc1O)C1=Nn2c(SC1)nnc2-c1ccco1 |t:9|
BDBM34717 COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
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,)|
BDBM34752 OCCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+]([O-])=O
BDBM34753 C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
BDBM34754 Oc1ccc(CN=Nc2cc(nc(n2)N2CCOCC2)N2CCOCC2)cc1O |w:7.7|
BDBM34755 Cc1c(sc(N)c1C#N)C(=O)N\N=C\c1ccc(o1)-c1ccccc1[N+]([O-])=O
BDBM34756 CN1CCc2nc(SCc3cccc(C)c3)c(C#N)c(-c3cccs3)c2C1
BDBM34757 CCN(CC)c1ccc(NC=C2C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 |w:10.9|
BDBM34758 Oc1ccc(Cl)cc1C=Nc1ccc2CCc3cccc1c23 |w:9.10|
BDBM34759 CC(C)(C)[N-]c1c2NC3(CCCCC3)[N+](=O)c2ccc1[N+]([O-])=O
BDBM34760 CC(C)C\[NH+]=C\[c-]1c2c3CCCCc3oc2cc([N+]([O-])=O)c1=O
BDBM34909 CC1(C)Cc2c(CO1)sc1ncn3c(n[nH]c3=S)c21
BDBM34910 CCN(CC)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
BDBM34911 CC[n+]1ccc(\C=C2/C=Cc3ccccc3N2C)c2ccc(C)cc12 |c:8|
BDBM34951 CN1C(=C)C(C)(C)c2cc(N)c(cc12)[N+]([O-])=O
BDBM34952 [#6]-c1c(\[#7]=[#6]-2\[#6]=[#6](Br)-[#6](=O)-[#6](Br)=[#6]-2)c(=O)n(-c2ccccc2)n1-[#6] |c:11,t:5|
BDBM34953 Cc1ccc(NC(=S)Nc2cccc3cnccc23)cc1
BDBM34352 C1CN(CCO1)Sc1nc2ccccc2[nH]1
BDBM34588 Nc1c(cc(Cl)c2nonc12)N1CCOCC1
BDBM34589 CCOc1cc2c(C#N)c(nc(N)c2c(N)n1)N1CCOCC1
BDBM34590 CCN1C(=O)c2cccc3cccc1c23
BDBM34634 CC(NO)C(=O)C(CN1CCCCC1)=CN1CCCCC1 |w:14.15|
BDBM34635 CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12
BDBM34636 OCC(CO)(CO)N=Cc1c(O)ccc2ccccc12 |w:7.6|
BDBM34763 Cc1ccc(cn1)C(=O)N\N=C\c1ccc(o1)-c1ccccc1[N+]([O-])=O
BDBM34764 COc1ccc2CCc3sc(N=Cc4cccc(OC)c4O)nc3-c2c1 |w:11.10|
BDBM34765 COc1ccc2CCc3sc(N=Cc4ccc(O)cc4)nc3-c2c1 |w:11.10|
BDBM34766 CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(cc2)S(=O)(=O)N2CCCC2)n1C
BDBM34767 COC1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc12 |t:16|
BDBM34768 COc1ccc(CN=Nc2cc(nc(n2)N(C)C)N(C)C)cc1 |w:8.8|
BDBM34769 COc1ccc2CCc3sc(N=Cc4ccccc4O)nc3-c2c1 |w:11.10|
BDBM34770 COc1ccc2CCc3sc(N=Cc4c(O)ccc5ccccc45)nc3-c2c1 |w:11.10|
BDBM34771 CC(CC(=O)N1CCN(CC1)C=O)=NNC(=O)c1cc2ccccc2cc1O |w:13.14|
BDBM34772 COc1ccc2CCc3sc(N=Cc4ccc(O)c(OC)c4)nc3-c2c1 |w:11.10|
BDBM34773 [O-][N+](=O)c1cccc(NC=C2CCc3ccccc3C2=O)c1 |w:9.8|
BDBM34774 CC(=O)C1=C(C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 |t:3|
BDBM34786 Cc1ccc(cc1)-c1nc(N)s[n+]1-c1ccccc1
BDBM34787 Cn1ncc2c(NNC(=O)c3ccc(Cl)cc3Cl)ncnc12
BDBM34788 CCOC(=O)NC1(Nc2ccc(C)cc2)Oc2ccccc2O1
BDBM34822 Cc1nc2cccc3cccc(n1C)c23
BDBM34823 CCOc1cc(CNc2ccc(cc2)N2CCCC2)cc(Cl)c1OC
BDBM34912 CCN(CC)C(=S)SC1=CCS(=O)(=O)C1 |t:8|
BDBM34913 CCOC(=O)C1=C(C)NC(=O)CC1c1cc2OCOc2cc1[N+]([O-])=O |c:5|
BDBM34954 Nc1ccccc1NC1CCCCC1
BDBM34955 CCN(C(=S)Nc1cccnc1)c1cccc2ccccc12
BDBM34956 COc1ccc(cc1)C(=O)CNc1ccc2ccccc2c1
BDBM34957 CCCCN1C(=O)\C(=N/c2cccc3cnccc23)c2ccccc12
BDBM34958 CCC1Cc2c(O1)nc(N)c1c(N)nc(N3CCCCC3)c(C#N)c21
BDBM34591 C(SCc1ccccc1)c1cn2ccsc2n1
BDBM34592 CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21
BDBM34593 Oc1c(ccc2cccnc12)C(N1CCOCC1)c1ccccn1
BDBM34637 COc1ccc(Nc2ccc3=[N+]([O-])C4(CCCCC4)N=c3c2)cc1 |c:10,20|
BDBM34638 COc1ccc(c(OC)c1)-n1c(O)cc(Sc2nnc[nH]2)c1O |(8.41,-7.22,;7.08,-6.45,;7.08,-4.91,;8.41,-4.14,;8.41,-2.6,;7.08,-1.83,;5.75,-2.6,;4.41,-1.83,;3.08,-2.6,;5.75,-4.14,;7.08,-.29,;5.84,.62,;4.37,.14,;6.31,2.08,;7.85,2.08,;8.76,3.33,;8.13,4.74,;6.62,5.06,;6.46,6.59,;7.87,7.22,;8.9,6.07,;8.33,.62,;9.79,.14,)|
BDBM34776 O=C(CNc1cccc2ccccc12)NN=Cc1ccc(OC(=O)\C=C\c2ccco2)cc1 |w:15.16|
BDBM34789 CCOC(=O)c1sc(cc1C)N=Cc1c(O)ccc2ccccc12 |w:11.11|
BDBM34790 COc1ccccc1NC(=S)Nc1cccc2cnccc12
BDBM34824 CC(C)(C)c1cc(=O)n([nH]1)-c1ccccc1
BDBM34825 CCOC(=O)C(C)C1=NC(C)(C)Cc2ccccc12 |t:7|
BDBM34826 CCOC(=O)N1CCN(Cc2c(O)c3ccccc3c3oc(C)c(C(=O)OCC)c23)CC1
BDBM34914 CCOc1ccc(\C=N\c2cccc3ncccc23)cc1
BDBM34915 CC(C)CCSc1cc(NCCO)c([N+]([O-])=O)c2nonc12
BDBM34916 COc1ccc(c(OC)c1)-n1c(=S)[nH]c2n(-c3ccccc3)c(=S)sc2c1=O |(.95,.95,;.95,2.49,;2.29,3.26,;3.62,2.49,;4.96,3.26,;4.96,4.8,;3.62,5.57,;3.62,7.11,;2.29,7.88,;2.29,4.8,;6.29,5.57,;6.29,7.11,;4.96,7.88,;7.62,7.88,;8.96,7.11,;10.41,7.58,;10.89,9.05,;12.4,9.37,;12.88,10.83,;11.85,11.98,;10.34,11.66,;9.86,10.19,;11.31,6.34,;12.85,6.34,;10.41,5.11,;8.96,5.57,;7.62,4.8,;7.62,3.26,)|
BDBM34917 Oc1c(Sc2nnc[nH]2)cc(NS(=O)(=O)c2ccccc2)c2ccccc12
BDBM34594 COc1cc2c(C#N)c(nc(N)c2c(N)n1)N1CCc2ccccc2C1
BDBM34595 CCOC(=O)C1C(NC(=O)N=C1C)c1c(C)nn(c1Cl)-c1ccccc1 |c:10|
BDBM34596 Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12
BDBM34639 CN(C)c1ccc(cc1Br)C(=S)N1CCOCC1
BDBM34640 CC(C)N(C(C)C)C(=O)Nc1ccc2nccnc2c1
BDBM34641 O=C1C(CCc2ccccc12)=CNc1ccc2OCOc2c1 |w:11.13|
BDBM34718 Nc1cccnc1Sc1cccc(Cl)c1
BDBM34791 CNc1nc(-c2ccccc2)[n+](s1)-c1ccc(C)cc1
BDBM34792 Cc1cc(N=Cc2c(O)ccc3cc(Br)ccc23)no1 |w:4.3|
BDBM34793 Cc1cc(C)c[n+](c1)C1=C([N-]S(=O)(=O)c2cccs2)C(=O)c2ccccc2C1=O |c:9|
BDBM34827 [O-][N+](=O)c1cc(c(s1)[N+]([O-])=O)-c1ncccn1
BDBM34828 COc1cc(NC(C)=O)c2ncccc2c1[N+]([O-])=O
BDBM34829 COc1cc(C=NNC(=O)c2cc3ccccc3cc2O)ccc1OCCN1CCCCC1 |w:6.6|
BDBM34871 C=CCn1cnc2cccc3cccc1c23
BDBM34872 FC(F)Oc1cccc(NC(=S)N2CCN(CC2)c2ccccn2)c1
BDBM34918 CN(C)c1cc(N=NCc2ccc(Cl)cc2)nc(n1)N(C)C |w:6.5|
BDBM34919 CC1CCCCN1C(=S)Nc1ccc2nc(cc(C)c2c1)N1CCOCC1
BDBM34920 COc1ccc(CNc2cc(NCCCO)c([N+]([O-])=O)c3nonc23)cc1
BDBM34921 Fc1ccc(cc1)C(=O)CSc1ccc(nn1)-c1ccccn1
BDBM34922 OCc1cccc(c1)\[NH+]=C1/C(=O)[N-]c2ccc(cc12)[N+]([O-])=O
BDBM34923 Cc1cc(C)n(n1)-c1nnc(nn1)N1CCN(CC1)c1ccc(F)cc1
BDBM34959 CN(C)c1cccc2c(ccc(N(C)C)c12)C#N
BDBM34960 O=c1n(sc2ccccc12)-c1nccs1
BDBM34961 Nc1nc2N(C3CC3)C(=O)Cc2c2c(C#N)c(nc(N)c12)N1CCN(CC1)c1ccc(F)cc1
BDBM34597 COc1cc2c(C#N)c(nc(N)c2c(N)n1)N1CCCCC1
BDBM34598 CCc1nc2c3no[n+]([O-])c3c3non(O)c3c2n1
BDBM34599 FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
BDBM34642 S=c1[nH]c2CCCCCCc2cc1C#N
BDBM34643 OC(=O)CCNc1cc2ccccc2cc1C(O)=O
BDBM34644 Cc1ccc(N=Cc2cccc(O)c2O)c(C)c1 |w:5.4|
BDBM34681 COc1ccc(O)c(C=Nc2sc(C)c(C)c2C#N)c1 |w:9.9|
BDBM34682 O=C1\C(=C\Nc2cccc3nsnc23)C=Cc2ccccc12 |c:16|
BDBM34683 O=C(c1coc-2c1C(=O)C(=O)c1ccccc-21)c1ccccc1
BDBM34719 CC[n+]1c(C)sc2c(C)cc(C)cc12
BDBM34720 CCn1c(SCC=C)nc2sc-3c(CCc4ccccc-34)c2c1=O
BDBM34721 Cc1ccc(cc1NC=C1CCc2ccccc2C1=O)[N+]([O-])=O |w:8.8|
BDBM34722 O=C1OC(Nc2ccc3ncccc3c2)c2ccccc12
BDBM34723 COc1ccc(NC(=O)CSc2nc3CCN(C)Cc3c(-c3cccs3)c2C#N)cc1OC
BDBM34724 CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
BDBM34794 CN(C(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1
BDBM34795 Oc1cccc(C=NNC(=S)Nc2cccnc2)c1O |w:7.7|
BDBM34796 CC(=C)c1cc(O)c(C)cc1NOS(=O)(=O)c1ccccc1
BDBM34830 C(N=Nc1cc(nc(n1)N1CCOCC1)N1CCOCC1)c1ccccc1 |w:2.2|
BDBM34831 Cc1ccc(\C=N\c2cc(C)ccc2O)s1
BDBM34832 [#6]-[#6]-[#7]-1-[#6](=S)-[#7](-[#6]-[#6])-[#6](=O)\[#6](=[#6]/c2cc(-[#6])n(-[#6]-3-[#6]-[#6]-3)c2-[#6])-[#6]-1=O
BDBM34873 Cc1cccc(NCCC(=O)c2ccc(cc2)[N+]([O-])=O)c1C
BDBM34874 COc1ccc(-c2ccc(o2)C(O)=O)c(c1)[N+]([O-])=O
BDBM34875 [O-][N+](=O)c1ccc(cc1)C(=O)CCNc1ccc(Cc2ccncc2)cc1
BDBM34962 CCOC(=O)c1c(C)oc2c1c(CN1CCN(CCO)CC1)c(O)c1ccccc21
BDBM34963 COCC(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(CC3)c3ccccc3F)c(C#N)c21
BDBM34600 CCOC(=O)c1c(C)oc2c1c(C=NC1CCS(=O)(=O)C1)c(O)c1ccccc21 |w:13.14|
BDBM34601 Oc1c(CN2CCCCC2)cc(Br)c2cccnc12
BDBM34645 C1CCCC(CC1)Nc1ccc2cn[nH]c2c1
BDBM34646 Cn1c(N=Cc2c(O)ccc3ccccc23)nc2ccccc12 |w:3.2|
BDBM34647 CCN(CC)C(=O)C1CCCN(C1)C(=O)Nc1ccc2nsnc2c1
BDBM34684 COc1ccc(cc1)N1CCC(CNC(=O)Nc2cccc(OC)c2)C1
BDBM34685 CC(CC(=O)c1cccnc1)=Nc1ccc(cc1)C(O)=O |w:11.12|
BDBM34761 Oc1cc(=O)[nH]c2nc(Nc3ccc(F)cc3)sc12
BDBM34762 Cc1ccc(O)c(C=Nc2ccc3[nH]ncc3c2)c1 |w:8.8|
BDBM34797 Cc1cc(\C=C2/C(=O)NC(=S)N(CC=C)C2=O)c(C)n1-c1cccnc1
BDBM34798 CCC=Nc1c(O)c2ccccc2c(O)c1N(C(C)=O)c1cccc(F)c1 |w:3.3|
BDBM34799 [#6]-[#7]-1-[#6](=S)-[#7](-[#6])-[#6](=O)\[#6](=[#6]\c2cc(-[#6])n(c2-[#6])-c2cccnc2)-[#6]-1=O
BDBM34800 CC1=C(C)C(C=CC1=O)=NOS(=O)(=O)c1ccc(C)cc1 |w:9.10,c:1,5|
BDBM34801 CN(C(=S)Nc1ccc(SC(F)F)cc1)c1ccc(O)cc1
BDBM34802 CN(C)C=O.CC(C)c1ccc(cc1)N1C(=O)Cc2c1nc1[nH]c(C)nc3nc(N4CCCCC4)c(C#N)c2c13
BDBM34803 COCCN=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:15.16,4.3|
BDBM34804 [#8]-c1ccc(-[#6]=[#7]\[#7]=[#6](/c2ccccc2)-c2ccccc2)c(-[#8])c1-[#8] |w:6.6|
BDBM34805 CN(CC(=O)Nc1ccc(C)cc1)C(=O)COc1cccc2cccnc12
BDBM34806 COc1ccccc1-n1c(SCC(=O)NCc2ccc3OCOc3c2)nc2cc(ccc12)[N+]([O-])=O |(14.39,3.28,;12.89,2.96,;11.86,4.11,;12.34,5.57,;11.31,6.72,;9.8,6.4,;9.32,4.94,;10.35,3.79,;9.87,2.33,;10.77,1.09,;12.31,1.09,;13.08,-.25,;14.62,-.25,;15.39,1.09,;15.39,-1.58,;16.93,-1.58,;17.7,-2.91,;16.93,-4.25,;17.7,-5.58,;19.24,-5.58,;20.27,-6.72,;21.67,-6.09,;21.51,-4.57,;20.01,-4.25,;19.24,-2.91,;9.87,-.15,;8.41,.32,;7.08,-.45,;5.75,.32,;5.75,1.86,;7.08,2.63,;8.41,1.86,;4.41,-.45,;3.08,.32,;4.41,-1.99,)|
BDBM34807 CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:14.15,3.2|
BDBM34808 COc1ccc(NC(=S)Nc2cccc3cnccc23)cc1
BDBM34809 Oc1ccc(C=NNC(=O)CCc2ccc(cc2)S(=O)(=O)N2CCOCC2)c(O)c1O |w:6.6|
BDBM34810 COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(=S)Nc3cccc(C)c3C)c2)cc1
BDBM34811 Cn1cnnc1SCc1ccc(cc1)C(=O)NN=C(CCC(O)=O)c1ccc(cc1)C(C)(C)C |w:17.18|
BDBM34833 Fc1ccc(Cn2cnc3cccc4cccc2c34)cc1
BDBM34834 C(c1ccccc1)n1cnc2cccc3cccc1c23
BDBM34835 OC(=O)CNC(=O)Cc1sc(NNc2csc(=O)[nH]2)nc1O
BDBM34876 C1Sc2nnc(-c3ccco3)n2N=C1c1ccccc1 |c:14|
BDBM34877 Fc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1
BDBM34878 CCOc1c(O)ccc(C=C2SC(S)=NC2=O)c1[N+]([O-])=O |w:9.8,c:13|
BDBM34964 CCOC(=O)c1c(C)oc2c1c(C=NCCC(O)=O)c(O)c1ccccc21 |w:13.14|
BDBM34965 CCN(Cc1ccncc1)Cc1c(O)ccc2ccccc12
BDBM34966 CN(C)S(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM34602 CN1c2cccc3cccc(N(C)C1(C)C)c23
BDBM34603 Cc1ccc(c(C)c1)-n1c(N)c(sc1=S)C(N)=O |(5.79,-5.98,;5.79,-4.44,;7.12,-3.67,;7.12,-2.13,;5.79,-1.36,;4.46,-2.13,;3.12,-1.36,;4.46,-3.67,;5.79,.18,;7.04,1.09,;8.5,.61,;6.56,2.55,;5.02,2.55,;4.54,1.09,;3.08,.61,;7.47,3.8,;6.84,5.21,;9,3.64,)|
BDBM34604 Cc1cc(C)[n+]2ncn(C)c2n1
BDBM34605 COc1ccc(cc1)N1CCC(CNS(=O)(=O)c2cccc(c2)C(F)(F)F)C1
BDBM34648 Cc1cc(C)nc(c1)N=c1ssnc1Cl |w:8.8|
BDBM34649 C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CC[C@@H]2O
BDBM34650 COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(3.91,5.12,;3.91,3.58,;5.24,2.81,;5.24,1.27,;3.91,.5,;6.57,.5,;6.57,-1.04,;7.91,1.27,;9.28,.44,;10.68,1.23,;10.68,2.84,;9.28,3.63,;7.91,2.81,;6.57,3.58,;6.57,5.12,;12.01,.46,;12,-1.08,;13.34,-1.86,;13.33,-3.4,;11.99,-4.16,;14.66,-4.17,;14.67,-1.09,;16,-1.87,;14.68,.45,;13.35,1.22,;13.35,2.76,;16.01,1.21,;16.02,2.75,;17.36,3.52,;18.69,2.74,;20.02,3.51,;20.03,5.05,;18.68,1.2,;20.01,.43,;21.35,1.19,;17.35,.44,;17.34,-1.1,)|
BDBM34686 [#6]-[#6]1=[#6]-[#6](=O)-[#6]=[#6](-[#6])\[#6]-1=[#7]\[#8]S(=O)(=O)c1ccccc1 |t:1,5|
BDBM34687 CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc12
BDBM34688 CCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc12
BDBM34689 CN1c2ccccc2C(C)(C)C11Oc2cc(N3CCOCC3)c3ccccc3c2N=C1 |c:34|
BDBM34690 CN1c2ccccc2C(C)(C)C11Oc2ccc3ccccc3c2N=C1 |c:27|
BDBM34691 Cc1oc-2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc-21
BDBM34725 [H]C12CC3([H])CC(Br)(C1)CC(C2)(C3)n1nc(nc1C)[N+]([O-])=O |TLB:8:6:12:1.11.2,8:1:12:6.9.5,5:3:11:6.9.8,THB:7:6:12:1.11.2,5:6:11:3.12.2|
BDBM34726 CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(C3=O)c45)cc12 |t:1|
BDBM34727 Cc1ccc(NCCC(=O)c2cccc(c2)[N+]([O-])=O)c(C)c1
BDBM34728 OCC[N-]c1c2NC3(CCCCC3)[N+](=O)c2ccc1[N+]([O-])=O
BDBM34729 [O-][N+](=O)c1ccc2c(NC3(CCCCC3)[N+]2=O)c1[N-]C1CCCCC1
BDBM34836 O=c1[nH]c2cc3OCCOc3cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1
BDBM34837 COc1ccc(Nc2c(ccc3=NC4(CCCCC4)N=c23)[N+]([O-])=O)cc1 |t:11,20|
BDBM34838 CCOC(=O)N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
BDBM34839 Oc1ccc(C=NNC(=O)CCN2CCN(CC2)c2ccccc2)c(O)c1O |w:6.6|
BDBM34840 CCn1c(C)nc2cc(ccc12)C(=O)NN=Cc1ccc(O)c(O)c1O |w:15.16|
BDBM34879 CCOc1c(Cl)cc(CNc2ccc(cc2)N2CCCC2)cc1OC
BDBM34880 NC(=O)c1ccc(cc1)\[NH+]=C1/C(=O)[N-]c2ccc(cc12)[N+]([O-])=O
BDBM34881 COc1ccc2CCc3sc(N)nc3-c2c1
BDBM34924 COc1ccc2c(C#N)c3ccccn3c2c1
BDBM34925 Oc1ccc(F)c2cccnc12
BDBM34926 CCOC(=O)COc1ccc2c(C#N)c3ccccn3c2c1
BDBM34967 COCCN=c1scc(-c2ccco2)n1N=Cc1ccc(O)c(O)c1O |w:15.16,4.3|
BDBM34968 CCN1CCN(CC1)C(=O)C(C)Nc1cc(Cl)c(OC)cc1OC
BDBM34969 COCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(CC3)c3ccc(F)cc3)c(C#N)c21
BDBM34970 CN(C)S(=O)(=O)c1ccc(C)c(NC(=S)Nc2ccc3cn[nH]c3c2)c1
BDBM34564 Oc1ccc(CNc2ccccc2)c2cccnc12
BDBM34565 COCc1n[nH]c2OC(=N)C(C#N)C(c12)c1cc(OC)c(O)c(OC)c1
BDBM34606 CC(C)c1ccc(cc1)C(=O)CSc1nnc[nH]1
BDBM34607 CCOC(=O)N1CCN(CCC(=O)c2ccc(Cl)cc2)CC1
BDBM34651 Nc1cc(c[nH]c1=O)-c1ccncc1
BDBM34692 Cc1oc-2c(c1C(=O)c1ccc(C)cc1)C(=O)C(=O)c1ccccc-21
BDBM34693 Cc1oc-2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc-21
BDBM34694 CC(C)OP(=O)(OC(C)C)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc12 |t:22|
BDBM34695 CCOC(=O)c1c(NC(=O)c2ccco2)n(C2CCCCC2)c2nc3ccccc3nc12
BDBM34882 OC(=O)c1cc(ccc1Cl)N1N=C(\C(=C\C=C\c2ccco2)C1=O)C(F)(F)F |c:12|
BDBM34883 CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
BDBM34884 Cc1ccc(NCc2ccc(O)c3ncccc23)cc1C
BDBM34927 COc1ccc(Cc2nnc(S)s2)cc1
BDBM34928 Fc1ccc(\N=c2/ssnc2Cl)c(F)c1
BDBM34475 Oc1c2oc3[nH]c4ccc(Br)cc4c3cc2ccc1=O
BDBM34566 Oc1ccc(CNc2ccc(F)cc2)c2cccnc12
BDBM34567 COc1ccc(cc1)C1NC(=O)N=C2C1CCc1ccccc21 |c:13|
BDBM34608 O=C1CCn2cnc3cccc4ccc1c2c34
BDBM34609 Oc1c(Cl)cc(Cl)c2CCCNc12
BDBM34610 CC(C)NC(=O)c1oc2CCc3c[nH]nc3-c2c1C
BDBM34652 CC(C)NC[C@@H](O)c1ccc(O)c(O)c1
BDBM34653 COc1ccc(cc1)\N=c1\ssnc1Cl
BDBM34654 CC(C)OC(=O)c1c(N)scc1-c1cccc(C)c1
BDBM34730 [O-][N+](=O)c1cc2OCOc2cc1\C=N\c1ccccc1
BDBM34841 OCCN(CCO)c1ccc2ccccc2c1
BDBM34842 O=C(CNc1cccc2ccccc12)NN=C\C=C\c1ccco1 |w:15.16|
BDBM34885 Cc1ccc(NCc2ccc(O)c3ncccc23)cc1
BDBM34886 CC(C)(O)C1Cc2cc(\C=C\C(O)=O)c(O)cc2O1
BDBM34887 CC1CCCN(C1)C(=S)SCC(=O)c1cc(Br)cc(Br)c1O
BDBM34890 OCCNc1cc(N2CCCCC2)c2nonc2c1[N+]([O-])=O
BDBM34929 CN(C)\C=C1/Oc2ccc3ccccc3c2C1=O
BDBM34930 C(=N/c1cccc2c(cccc12)\N=C\c1ccco1)\c1ccco1
BDBM34931 [O-][N+](=O)c1ccc2Oc3ccccc3N=Cc2c1 |c:15|
BDBM34971 Oc1ccc(C=NN2CCOCC2)c(O)c1O |w:6.6|
BDBM34972 Oc1ccc(C=NNC(=O)Cc2csc(n2)N2CCOCC2)c(O)c1O |w:6.6|
BDBM34973 CN(CC(=O)Nc1ccc(cc1)N1CCOCC1)Cc1c(O)ccc2ccccc12
BDBM35367 Cc1cc2NC(Nc3ccccc3)Sn2n1
BDBM34977 CCOC(=O)c1c(C)oc2c1c(C=NCCO)c(O)c1ccccc21 |w:13.14|
BDBM34978 Cc1cc(C(=O)NN=Cc2ccc(O)c(O)c2O)c(C)n1-c1ccccc1 |w:7.6|
BDBM34979 CCN(Cc1ccncc1)Cc1c(O)ccc2cc(Br)ccc12
BDBM34980 [O-][N+](=O)c1ccc2n(-c3ccccc3)c(=S)[nH]c2c1
BDBM34981 Oc1c(O)c(=O)[nH]c2ccccc12
BDBM34982 CN=c1scc(-c2ccccc2F)n1N=Cc1ccc(O)c(O)c1O |w:14.15,1.0|
BDBM38979 Oc1c(CN2CCOCC2)cc(COCc2ccccc2)c2cccnc12
BDBM38361 O=c1n(sc2ccccc12)-c1ccc(cc1)S(=O)(=O)N1CCCC1
BDBM38366 O=c1n(sc2ccccc12)-c1ccc(cc1)S(=O)(=O)N1CCCCC1
BDBM37244 CC1(C)CC(=O)C(=CNc2ccc3[nH]ncc3c2)C(=O)C1 |(3.08,-1.95,;4.62,-1.95,;3.85,-3.28,;4.62,-.41,;5.95,.36,;5.95,1.9,;7.29,-.41,;8.62,.36,;9.95,-.41,;11.29,.36,;11.29,1.9,;12.62,2.67,;13.96,1.9,;15.41,2.37,;16.31,1.13,;15.41,-.11,;13.96,.36,;12.62,-.41,;7.29,-1.95,;8.62,-2.72,;5.95,-2.72,)|
BDBM41075 CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C\c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O)c1ccccc1
BDBM39716 CC(C)N=c1scc(-c2ccco2)n1N=Cc1ccc(O)c(O)c1 |w:14.15,3.2|
BDBM43814 CCCCN1C(=O)C(=NNc2ccccc2O)c2ccccc12 |w:8.8|
BDBM43816 Brc1ccc2NC(=O)C3(NNc4ccccc4O3)c2c1
BDBM43817 Oc1ccccc1NN=C1C(=O)N(CC=C)c2ccccc12 |w:8.8|
BDBM41597 CC1=C(C)C(C=CC1=O)=NOS(=O)(=O)c1ccccc1 |w:9.10,c:1,5|
BDBM42702 Sc1nnc(o1)-c1cccc(Br)c1
BDBM46057 Fc1ccc2sn(-c3ccccc3)c(=O)c2c1
BDBM46058 OC(=O)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM46059 Cc1ccc(C)c(c1)-n1sc2ccc(F)cc2c1=O
BDBM46060 Cc1ccc(C)c(c1)-n1sc2cc(F)ccc2c1=O
BDBM46035 Clc1ccc(cc1S(=O)(=O)N1CCOCC1)-n1sc2ccccc2c1=O
BDBM46036 OC(=O)c1ccccc1NS(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM46037 CCN(CC)S(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM46038 CCOC(=O)c1ccc(cc1)-n1sc2ccccc2c1=O
BDBM46079 Fc1ccc(cc1)-n1sc2ccccc2c1=O
BDBM46043 Cc1ccc(C)c(c1)-n1sc2ccccc2c1=O
BDBM46044 COC(=O)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM46086 Fc1ccc(cc1)-n1sc2ccc(F)cc2c1=O
BDBM46087 COc1ccc(cc1)-n1sc2ccc(F)cc2c1=O
BDBM45772 CN(C)C(=O)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM45773 O=C(NCc1ccccc1)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM44694 CC(C)(C)c1ccc(cc1)C(=O)CSc1nnc[nH]1
BDBM48868 CC[n+]1c(\C=C\c2c[nH]c3ccccc23)ccc2cc(C)ccc12
BDBM46434 O=C1N(Cc2ccccc2)c2ccccc2C11NNc2ccccc2O1
BDBM46435 CCN1C(=O)C2(NNc3ccccc3O2)c2ccccc12
BDBM46614 [O-][N+](=O)c1cc(OCC(F)(F)F)c2c(c1)sn(-c1ccc(F)cc1)c2=O
BDBM46615 CCSc1nnc(S)s1
BDBM46616 CCOc1ccc(cc1)-c1nnc(S)o1
BDBM46652 Cc1csc(n1)-n1sc2ccccc2c1=O
BDBM46653 O=c1n(sc2ccccc12)-c1nc2ccccc2s1
BDBM46654 Clc1ccc(NS(=O)(=O)c2cccc(c2)-n2sc3ccccc3c2=O)cc1
BDBM46702 Clc1nss\c1=N/c1ccc(Cl)c(Cl)c1
BDBM46703 COc1ccc(cc1OC)\N=c1\ssnc1Cl
BDBM46704 Oc1ccc(cc1)N=c1ssnc1Cl |w:7.7|
BDBM46705 Cc1ccc(cc1C)\N=c1\ssnc1Cl
BDBM46617 Sc1nnc(Nc2ccccc2Cl)s1
BDBM46618 CCOc1ccc(NC(=S)Nc2cc(C)n[nH]2)cc1
BDBM46619 Cc1c(Cl)cccc1-n1sc2cc(cc(OCC(F)(F)F)c2c1=O)[N+]([O-])=O
BDBM46629 [O-][N+](=O)c1ccc2c(c1)sn(-c1cc(ccc1Cl)C(F)(F)F)c2=O
BDBM46630 [O-][N+](=O)c1cc([N+]([O-])=O)c2c(c1)sn(-c1ccccc1F)c2=O
BDBM46631 [O-][N+](=O)c1cc([N+]([O-])=O)c2c(c1)sn(-c1cccc(F)c1)c2=O
BDBM46632 [O-][N+](=O)c1cc([N+]([O-])=O)c2c(c1)sn(-c1ccc(F)cc1)c2=O
BDBM46633 [O-][N+](=O)c1cccc(c1)-n1sc2c3C(=O)c4ccccc4C(=O)c3ccc2c1=O
BDBM46655 Fc1ccc(cc1Cl)-n1sc2ccccc2c1=O
BDBM46656 CCN(CC)CCOC(=O)c1ccc(cc1)-n1sc2ccccc2c1=O
BDBM46657 Cc1cc(-n2sc3ccccc3c2=O)c2ccccc2n1
BDBM46706 O=c1n(sc2ccccc12)-c1ccc2ccccc2c1
BDBM46707 CN(C)c1ccc(cc1)-n1sc2ccccc2c1=O
BDBM46708 CC(C)(C)c1ccc(cc1)-n1sc2ccccc2c1=O
BDBM46620 COc1ccc(cc1)-n1sc2cc(F)ccc2c1=O
BDBM46621 Fc1ccc2c(c1)sn(-c1cc(Cl)c(Cl)cc1Cl)c2=O
BDBM46622 Fc1ccc2c(c1)sn(-c1cc(Cl)cc(Cl)c1)c2=O
BDBM46658 O=c1[nH]sc2ccccc12
BDBM46659 Brc1cnc(s1)-n1sc2ccccc2c1=O
BDBM46660 Brc1cccc(c1)-c1n[nH]c(=S)[nH]1
BDBM46661 COc1ccc(cc1)-c1n[nH]c(=S)[nH]1
BDBM46662 [#8]-[#6](=O)-[#6]-[#6]-n1cc(\[#6]=[#6]-2\[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)c(n1)-c1cccc(Br)c1
BDBM46663 O=C1CC(C(C#N)=C2SCN(Cc3ccccc3)CN12)c1ccc2OCOc2c1 |t:6|
BDBM46709 FC(F)(F)c1ccc(cc1)-n1sc2ccccc2c1=O
BDBM46710 COc1ccc(C\N=c2/ssnc2Cl)cc1
BDBM46711 FC(F)(F)Oc1cccc(c1)\N=c1\ssnc1Cl
BDBM46623 Fc1ccc2c(c1)sn(-c1ccc(Cl)c(Cl)c1)c2=O
BDBM46624 Fc1ccc2c(c1)sn(-c1cc(Cl)ccc1Cl)c2=O
BDBM46625 Fc1ccc2c(c1)sn(-c1ccc(Cl)cc1Cl)c2=O
BDBM46712 COc1ccc(C)c(c1)\N=c1/ssnc1Cl
BDBM46713 Clc1nss\c1=N/c1cccnc1
BDBM46714 Clc1nss\c1=N\c1ccc2ccccc2c1
BDBM46626 Fc1ccc2c(c1)sn(-c1cccc(Cl)c1Cl)c2=O
BDBM46627 Cc1c(Cl)cccc1-n1sc2cc(F)ccc2c1=O
BDBM46628 Cc1cccc(c1C)-n1sc2cc(F)ccc2c1=O
BDBM46635 [O-][N+](=O)c1cc(N=[N+]=[N-])c2c(c1)sn(-c1ccccc1)c2=O
BDBM46636 [O-][N+](=O)c1cc([N+]([O-])=O)c2c(c1)sn(-c1ccc(OC(F)(F)Cl)cc1)c2=O
BDBM46637 [O-][N+](=O)c1cc([N+]([O-])=O)c2c(c1)sn(-c1ccc(Br)cc1)c2=O
BDBM46638 Cc1ccc(cc1)-n1sc2c3C(=O)c4ccccc4C(=O)c3ccc2c1=O
BDBM46639 Clc1ccc(cc1)-n1sc2c3C(=O)c4ccccc4C(=O)c3ccc2c1=O
BDBM46640 O=C1c2ccccc2C(=O)c2c1ccc1c2sn(-c2ccccc2)c1=O
BDBM46641 O=P(N1CCOCC1)(c1nc2ccccc2s1)c1ccccc1
BDBM46642 Cc1ccc(NP(=O)(c2nc3ccccc3s2)c2ccccc2)cc1
BDBM46643 CS(=O)(=O)c1ccc2nc(sc2c1)-n1sc2ccccc2c1=O
BDBM46644 COCCNP(=O)(c1nc2ccccc2s1)c1ccccc1
BDBM46645 O=c1n(sc2ccccc12)-c1ccc(cc1)S(=O)(=O)N1CCOCC1
BDBM46646 O=c1n(sc2ccccc12)-c1cc(ccc1N1CCCC1)S(=O)(=O)N1CCOCC1
BDBM46647 O=c1n(sc2ccccc12)-c1cc(ccc1N1CCCCC1)S(=O)(=O)N1CCOCC1
BDBM46664 COc1ccc2nc(NC(=S)N(C)C)sc2c1
BDBM46665 Cc1ccc(C=Nn2c(n[nH]c2=S)-c2ccncc2)cc1 |w:6.6|
BDBM46666 COc1ccc(cc1)-c1nnc(N)[nH]1
BDBM46715 Clc1nss\c1=N\c1ccc2ncccc2c1
BDBM46716 Clc1nss\c1=N\c1cnc2ccccc2c1
BDBM46717 [O-][N+](=O)c1ccc(cc1)\N=c1\ssnc1Cl
BDBM46667 O=c1n(sc2ccccc12)-c1ccccc1
BDBM46668 COc1ccc2c(c1)sn(C1CCCC1)c2=O
BDBM46669 Oc1ccc2c(c1)sn(C1CCCC1)c2=O
BDBM46718 Fc1ccc(cc1)\N=c1\ssnc1Cl
BDBM46719 Cc1c(Cl)cccc1\N=c1/ssnc1Cl
BDBM46720 [O-][N+](=O)c1c(Br)cccc1\N=c1\ssnc1Cl
BDBM46670 Cc1ccc(C)c(c1)N1Cc2ccccc2C1=O
BDBM46671 O=c1n([nH]c2ccccc12)-c1ccccc1
BDBM46672 Cc1ccc(C)c(c1)-n1[nH]c2ccccc2c1=O
BDBM46721 COc1ccc(C)cc1\N=c1/ssnc1Cl
BDBM46722 Clc1nss\c1=N\c1ccccc1Br
BDBM46723 Cc1ccncc1\N=c1/ssnc1Cl
BDBM46724 CCc1nnc(\N=c2/ssnc2Cl)s1
BDBM46634 [O-][N+](=O)c1ccc2c(c1)sn(-c1ccccc1)c2=O
BDBM46673 Cc1ccc(\N=c2\ssnc2Cl)nc1
BDBM46674 Clc1nss\c1=N/c1nccs1
BDBM46675 Clc1nss\c1=N/c1nc2ccccc2s1
BDBM46676 Clc1nss\c1=N/c1nncs1
BDBM46725 FC(F)(F)c1nnc(\N=c2/ssnc2Cl)s1
BDBM46728 Cc1nnc(\N=c2/ssnc2Cl)o1
BDBM46729 COCC\N=c1/ssnc1Cl
BDBM46730 Clc1nss\c1=N/C1CCC1
BDBM46677 [O-][N+](=O)c1ccc(\N=c2/ssnc2Cl)c(c1)[N+]([O-])=O
BDBM46678 Clc1nss\c1=N\c1ccccc1Nc1ccc(Cl)cc1
BDBM46679 COc1ccc(OC)c(c1)\N=c1\ssnc1Cl
BDBM46731 Fc1ccc2sn(-c3ccccc3F)c(=O)c2c1
BDBM46732 Fc1ccc2sn(-c3ccc(Cl)cc3)c(=O)c2c1
BDBM46733 Fc1cccc(c1)-n1sc2ccc(F)cc2c1=O
BDBM46594 CCOc1ccc(cc1)-c1n[nH]c(=S)[nH]1
BDBM46595 CCOC(=O)c1ccc(NC2Nc3cc(C)nn3S2)cc1
BDBM46680 OCc1ccccc1\N=c1\ssnc1Cl
BDBM46681 COc1cc(ccc1\N=c1\ssnc1Cl)[N+]([O-])=O
BDBM46682 [O-][N+](=O)c1ccc(\N=c2\ssnc2Cl)c2ccccc12
BDBM46734 Cc1cc(N=c2ssnc2Cl)n[nH]1 |w:4.3|
BDBM46735 CCOC(=O)c1nnc(\N=c2/ssnc2Cl)o1
BDBM46736 CCOc1nss\c1=N\c1ccc2ccccc2c1
BDBM46596 Cc1ccc(C)n1-c1n[nH]c(=S)[nH]1
BDBM46597 Cc1cc2NC(Nc3ccc(C)cc3C)Sn2n1
BDBM46683 Cc1ccc(\N=c2\ssnc2Cl)c(c1)[N+]([O-])=O
BDBM46684 Cc1ccc(cc1[N+]([O-])=O)\N=c1\ssnc1Cl
BDBM46685 Cc1ccc(cc1)\N=c1\ssnc1Cl
BDBM46686 Clc1nss\c1=N\c1ccccc1
BDBM46737 Clc1nss\c1=N/c1ccccn1
BDBM46738 Clc1nss\c1=N\c1cccnc1Cl
BDBM46740 Cc1cnc(cn1)\N=c1\ssnc1Cl
BDBM46741 Clc1nssc1=Nc1nc2ccccc2[nH]1 |w:6.7|
BDBM46598 CCc1ccccc1NC1Nc2cc(C)nn2S1
BDBM46599 Sc1nnc(o1)C1COc2ccccc2O1
BDBM46600 CCc1ccc(NC2Nc3cc(C)nn3S2)cc1
BDBM46687 CCc1cc(CC)c(\N=c2/ssnc2Cl)c(CC)c1
BDBM46688 Cc1ccc(C)c(c1)-n1[se]c2ccccc2c1=O
BDBM46689 Cc1cccc(c1)-n1sc2ccccc2c1=O
BDBM46742 Clc1nss\c1=N/c1ncccn1
BDBM46743 Clc1nss\c1=N/c1cc(Cl)ccn1
BDBM46744 COc1ccc(cn1)\N=c1\ssnc1Cl
BDBM46745 Clc1nss\c1=N/C1=NCCS1 |t:8|
BDBM46601 Cc1cc2NC(Nc3ccc(F)c(Cl)c3)Sn2n1
BDBM46602 Cc1cc2NC(Nc3cccc4ccccc34)Sn2n1
BDBM46603 Cc1cc2NC(Nc3ccc(F)cc3)Sn2n1
BDBM46690 CN(C)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM46691 Clc1ccc(cc1)-n1sc2ccccc2c1=O
BDBM46692 Ic1cccc(c1)-n1sc2ccccc2c1=O
BDBM46604 Cc1cc2NC(Nc3cc(Cl)ccc3Cl)Sn2n1
BDBM46605 Brc1ccccc1-c1n[nH]c(=S)[nH]1
BDBM46606 S=c1[nH]nc([nH]1)C1COc2ccccc2O1
BDBM46649 CCN(CC)S(=O)(=O)c1ccc(cc1)-n1sc2ccccc2c1=O
BDBM46693 FC(F)(F)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM46694 COc1cccc(c1)-n1sc2ccccc2c1=O
BDBM46695 Clc1cccc(c1)-n1sc2ccccc2c1=O
BDBM46607 COc1ccc(cc1OC)-c1n[nH]c(=S)[nH]1
BDBM46608 Cc1[n-]n(-c2ccccc2)c(=S)c1\C=[NH+]\c1cccc(c1)[N+]([O-])=O
BDBM46609 O=C(CSc1nnc[nH]1)CSc1nnc[nH]1
BDBM46648 [O-][N+](=O)c1cnc(s1)-n1sc2ccccc2c1=O
BDBM46696 Oc1c(sc2ccccc12)-c1ccccc1
BDBM46697 Clc1nss\c1=N/c1cccc(Cl)c1
BDBM46698 FC(F)(F)c1ccc(cc1)\N=c1/ssnc1Cl
BDBM46433 [O-][N+](=O)c1ccc2NC(=O)C3(NNc4ccccc4O3)c2c1
BDBM46610 COc1cc(cc(OC)c1OC)-c1n[nH]c(=S)[nH]1
BDBM46611 Clc1ccccc1-c1n[nH]c(=S)[nH]1
BDBM46612 Clc1cccc(c1)-c1n[nH]c(=S)[nH]1
BDBM46613 [O-][N+](=O)c1cc([N+]([O-])=O)c2c(c1)sn(-c1ccc(F)c(Cl)c1)c2=O
BDBM46650 Cc1ccc2nc(sc2c1)-n1sc2ccccc2c1=O
BDBM46651 FC(F)Sc1ccc2nc(sc2c1)-n1sc2ccccc2c1=O
BDBM46699 CN(C)c1ccc(cc1)\N=c1\ssnc1Cl
BDBM46700 CC(C)(C)c1ccc(cc1)\N=c1/ssnc1Cl
BDBM46701 Cc1cccc(c1)\N=c1\ssnc1Cl
BDBM49784 CN(C)C(=S)Nc1nc2ccccc2s1
BDBM50507 CC(=O)C1=C(CS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1 |t:3|
BDBM50533 COc1ccc([CH+][N-]NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cc(cn1)[N+]([O-])=O
BDBM49743 Cc1ccc(Nc2nc(cs2)-c2ccc(O)c(O)c2)nc1
BDBM53585 Cc1n(C)cc[n+]2cccc12
BDBM53586 CC1(CCC(=O)O1)C(=O)CSc1nnc[nH]1
BDBM53622 COc1ccc(Cc2n[nH]c(=S)n2N)cc1OC
BDBM53623 Cc1c(Cl)sn(-c2ccc(Cl)cc2)c1=O
BDBM53624 CCc1c(C)sc(NC(=S)Nc2nc(C)cc(C)n2)c1C(=O)OC
BDBM53628 COc1ccccc1N1CCN(CC1)N=Cc1ccc(O)c(O)c1 |w:14.15|
BDBM53588 O=C1CCNc2cc3ccccc3cc12
BDBM53589 OCCNC(=O)c1cc2ccccc2cc1O
BDBM53590 Oc1cccc2ccc(Nc3ccccn3)nc12
BDBM53591 Cc1ccc(cc1C)-n1c(O)cc(Sc2nnc[nH]2)c1O
BDBM53625 Cc1ccc(cc1)C1=NN=C(NC(=O)C(F)(F)F)SC1 |t:8,10|
BDBM53626 Cc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)[nH]n1
BDBM53627 NC(=S)NN=Cc1cccc(O)c1O |w:4.3|
BDBM53592 Cc1ccc(cc1)-n1c(O)cc(Sc2nnc[nH]2)c1O
BDBM53593 CC(C)c1ccc(cc1)-n1c(O)cc(Sc2nnc[nH]2)c1O
BDBM53629 Cc1ccc(c(C)[n+]1C)[N+]([O-])=O
BDBM53630 OC(=O)c1ccccc1-c1ccc(\C=C2/SC(=N)N(C2=O)c2ccc3OCOc3c2)o1
BDBM53594 CC1=NN2C(S1)=NC(=O)\C(=C\c1ccc(SCc3ccccc3)o1)C2=N |c:6,t:1|
BDBM53595 CCOc1ccc2N(C(=O)Nc3ccccc3)C(C)(C)C=C(C)c2c1 |t:21|
BDBM53631 Cc1cc(C)cc(c1)-n1c(O)cc(Sc2nnc[nH]2)c1O
BDBM53632 COc1cccc(c1)-n1c(C=Cc2ccc(O)c(O)c2)nc2ccccc2c1=O |w:10.10|
BDBM53633 Cn1c2ccccc2c(Oc2ccccc2)c([N+]([O-])=O)c1=O
BDBM53596 Cc1cccc(NC(=O)C2CC(=O)n3cnnc3S2)c1
BDBM53597 COc1ccc(NC(=O)C2CC(=O)n3cnnc3S2)cc1
BDBM53598 OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
BDBM53634 N=C1N2N=CSC2=NC(=O)\C1=C\c1ccc(SCc2ccccc2)o1 |c:3,7|
BDBM53635 CN(O)C=NC(=S)Nc1ccc(Cl)cc1Cl |w:4.4|
BDBM53636 Fc1ccccc1NNC(=O)\C=C\c1cnc2ccccc2c1
BDBM53599 OC(=O)Cc1sc(N[N-][CH+]c2ccc(o2)-c2ccc(Cl)cc2[N+]([O-])=O)nc1O
BDBM53600 CCCCC(=O)NNC(=S)NC(=O)c1cccc(c1)[N+]([O-])=O
BDBM53601 [O-][N+](=O)c1ccccc1-c1ccc([CH+][N-]NC(=O)c2cccnc2)o1
BDBM53602 Cc1ccc2cccnc2c1NC(=S)NC(=O)c1ccccc1
BDBM53637 OC(=O)c1cccc(c1)N=NCc1cccnc1 |w:9.9|
BDBM53638 Cc1snc(SCC(=O)c2ccc(cc2)[N+]([O-])=O)c1C#N
BDBM53639 Cc1c(NC(=O)CSc2ccccc2F)c(=O)n(-c2ccccc2)n1C
BDBM53603 CCOc1cc(CNc2ccc(O)cc2)ccc1OCc1ccc(Cl)cc1Cl
BDBM53604 COc1ccccc1CSc1nc(c[nH]1)-c1ccc(cc1)[N+]([O-])=O
BDBM53605 ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
BDBM53606 O=C(Nc1ccccc1)C(=C\c1cccnc1)\C#N
BDBM53607 Cc1ccc(CCCOC(=O)C[N+]2(C)CCCC2)cc1
BDBM53608 CC(=O)NNC(=S)NC(=O)c1cccc(c1)[N+]([O-])=O
BDBM53609 CCOC(=O)NC1(Nc2cccc(Cl)c2)Oc2ccccc2O1
BDBM53610 COc1ccc(cc1OC)C(=O)NC(=S)NNC(=O)c1cnccn1
BDBM53611 COc1ccccc1-n1c(O)cc(Sc2nnc([nH]2)-c2cccc(C)c2)c1O |(3.08,-4.98,;4.41,-4.21,;5.75,-4.98,;5.75,-6.52,;7.08,-7.29,;8.41,-6.52,;8.41,-4.98,;7.08,-4.21,;7.08,-2.67,;8.33,-1.76,;9.79,-2.24,;7.85,-.3,;6.31,-.3,;5.41,.95,;6.03,2.36,;5.26,3.69,;6.29,4.83,;7.7,4.21,;7.54,2.68,;9.03,4.98,;9.03,6.52,;10.37,7.29,;11.7,6.52,;11.7,4.98,;13.03,4.21,;10.37,4.21,;5.84,-1.76,;4.37,-2.24,)|
BDBM53612 CC1=[N+](C)c2ccc3ccccc3c2C1(C)C |c:1|
BDBM53613 CC(=O)Oc1ccc2c(oc(C)c(Oc3ccccc3)c2=O)c1OC(C)=O
BDBM53614 CC(=O)Oc1ccc2c(occ(Oc3ccccc3)c2=O)c1OC(C)=O
BDBM53615 CCOC(=O)c1ccc(cc1)-n1c(O)cc(SCC(=O)Nc2ccc(cc2)S(N)(=O)=O)c1O
BDBM53616 CC[N+]1=C(C)C(C)(C)c2cc(C)ccc12 |c:2|
BDBM53393 Cc1ncc(CO)c(CNNC(=O)C2=CC(=O)C(=O)C(=O)C2)c1O |t:13|
BDBM53617 CCCCCC1(C)NN(C(=S)N1)c1ccccc1
BDBM53618 CCNC(=S)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
BDBM53619 CCn1c(C)[n+](-c2ccccc2)c2ccc(NC(C)=O)cc12
BDBM53620 CC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1
BDBM53621 Cn1c2nc(Br)n(CCN=Nc3ccccc3)c2c(=O)[nH]c1=O |w:9.8|
BDBM52168 NC1=CC(=O)c2cccc3cccc1c23 |t:1|
BDBM52756 Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
BDBM50056938 Cc1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc12
BDBM50099737 Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
BDBM50241354 OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r|
BDBM50263183 Oc1ccc2[C@H]3c4cc(O)c(O)cc4C[C@@]3(O)COc2c1O |r|