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370 SMILES Strings for Dual specificity protein kinase CLK3

Compound NameSMILES String
BDBM2579 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
BDBM293424 CN1CCN(CC1)c1cc(ccn1)C(=O)Nc1cc2cc(ccc2cn1)-c1cnn(C)c1
BDBM4552 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
BDBM4779 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
BDBM4814 CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
BDBM4851 Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
BDBM5445 CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
BDBM5446 COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
BDBM5447 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
BDBM5655 CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
BDBM5931 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
BDBM6568 CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)|
BDBM6866 Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
BDBM6878 Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=S)Nc1c(F)cccc1F
BDBM50259330 COc1ccc2ncc(-c3ccnc(SC)n3)n2n1
BDBM50259334 COc1ccc2ncc(-c3ccnc(n3)[S+](C)[O-])n2n1
BDBM7533 CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
BDBM12621 COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
BDBM13336 CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
BDBM13216 Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
BDBM13530 CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
BDBM13531 Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
BDBM13533 Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
BDBM13534 CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
BDBM13535 COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
BDBM15138 Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1 |r|
BDBM15244 Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |(-1.69,6.87,;-1.69,5.33,;-.36,4.56,;-.36,3.02,;-1.69,2.25,;-1.69,.71,;-3.03,-.06,;-3.03,-1.6,;-4.36,-2.37,;-5.75,-1.54,;-7.08,-2.31,;-7.08,-3.85,;-5.75,-4.62,;-4.42,-3.85,;-5.75,-6.16,;-7.08,-6.93,;-8.42,-6.16,;-8.42,-4.62,;-9.75,-3.85,;-8.42,-1.54,;-9.75,-2.31,;-8.42,,;-7.08,.77,;-5.75,,;-4.36,.71,;-3.03,3.02,;-4.36,2.25,;-3.03,4.56,)|
BDBM16673 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
BDBM17055 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |r,t:10|
BDBM21079 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
BDBM25617 CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
BDBM25628 OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O
BDBM24654 Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
BDBM24773 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12
BDBM25084 Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1
BDBM25117 CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
BDBM25118 CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
BDBM25013 CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
BDBM25028 CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
BDBM25045 Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
BDBM27817 CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3N(CCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12
BDBM26474 CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1
BDBM26300 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
BDBM25919 Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
BDBM31340 COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
BDBM31085 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
BDBM31088 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
BDBM31090 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
BDBM31095 Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
BDBM31099 CN1CCC([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
BDBM32362 COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
BDBM36409 CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12
BDBM80396 CCN1C(Sc2ccc(OC)cc12)=CC(C)=O |w:13.15|
BDBM100152 COc1ccc2c(c1)[nH]c1c(C)nccc21
BDBM25121 CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
BDBM50073765 CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12
BDBM50110208 NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1
BDBM50128285 Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12 |t:4|
BDBM50132260 Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F
BDBM50161957 CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
BDBM50184807 C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
BDBM50193995 C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
BDBM50237710 Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
BDBM50242737 Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)S(=O)(=O)Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1 |r|
BDBM50292406 CN1C(N)=NC(=Cc2ccc3OCOc3c2)C1=O |w:6.6,c:3|
BDBM50302984 C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1ccoc1
BDBM50302986 C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1cccs1
BDBM50306682 C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
BDBM50308060 C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|
BDBM50300690 CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
BDBM50309910 COc1c(Cl)cc2c3ccncc3[nH]c2c1NC(=O)c1cccnc1C
BDBM50322823 CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
BDBM50326053 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|
BDBM50326054 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|
BDBM50312212 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1NCCN |w:5.5,c:17|
BDBM50312990 Cn1cc(C2=C(C(=O)NC2=O)c2cccc(NCC(O)CO)c2)c2cc(F)ccc12 |t:4|
BDBM50331096 COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
BDBM50342890 C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CCCC1
BDBM50342891 Cc1ccsc1CNc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342892 C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CCOC1
BDBM50342893 C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1ccco1
BDBM50342894 C(Cc1cnc[nH]1)Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342895 CN(Cc1sccc1C)c1ncnc2ccc(cc12)-c1ccc(CO)o1
BDBM50342896 CC(C)(C)CNc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342897 CN(Cc1nccs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342898 CCNCc1ccc(o1)-c1ccc2ncnc(NCC(C)(C)C)c2c1
BDBM50342899 C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CCCOC1
BDBM50342900 Cc1ccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)o1
BDBM50342901 CN(Cc1ccco1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342902 CCOC(=O)c1ccc(o1)-c1ccc2ncnc(NCc3cccs3)c2c1
BDBM50342903 C(Cc1ccco1)Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342904 Cc1ccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)s1
BDBM50342905 CN(Cc1sccc1C)c1ncnc2ccc(cc12)-c1ccoc1
BDBM50342906 CN(Cc1ncc[nH]1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342907 CN(Cc1sccc1C)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342908 C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1ncc[nH]1
BDBM50342910 Cc1nc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)cs1
BDBM50342911 Cc1ccc(CNc2ncnc3ccc(cc23)-c2ccc(o2)C(O)=O)o1
BDBM50342912 CN(Cc1nnc(C)o1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342913 Cc1ccc(CNc2ncnc3ccc(cc23)-c2ccc(CO)o2)o1
BDBM50342915 C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CCCO1
BDBM50342916 CN(Cc1csc(C)n1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342917 CCOC(=O)c1ccc(o1)-c1ccc2ncnc(NCc3ccc(C)o3)c2c1
BDBM50342918 Cc1occc1CNc1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342919 CN(Cc1nc(C)cs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342921 C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1nccs1
BDBM50342926 CN(Cc1cccs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50342927 CCN(Cc1cccs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1
BDBM50332294 Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
BDBM50335638 OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21
BDBM50347741 CCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1CCC |w:7.7,t:4|
BDBM50347742 CCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1c1ccccc1 |w:7.7,t:4|
BDBM50347744 O=C1NC(NCC2CC2)=NC1=Cc1ccc2OCOc2c1 |w:11.13,c:9|
BDBM50347745 Cc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:9.9,t:6|
BDBM50347746 Oc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:9.9,t:6|
BDBM50347747 COc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:10.10,t:7|
BDBM50347748 O=C1NC(Nc2ccc3OCOc3c2)=NC1=Cc1ccc2OCOc2c1 |w:16.19,c:15|
BDBM50347749 O=C1NC(Nc2ccc3OCCOc3c2)=NC1=Cc1ccc2OCOc2c1 |w:17.20,c:16|
BDBM50347750 O=C1NC(Nc2ccccc2)=NC1=Cc1ccc2OCOc2c1 |w:13.15,c:11|
BDBM50347756 CCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |w:7.7,t:4|
BDBM50347757 CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |w:7.7,t:4|
BDBM50347758 CCCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |w:8.8,t:5|
BDBM50347759 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1Nc1ccc(O)cc1 |w:5.5,c:17|
BDBM50347760 COc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2C)cc1 |w:10.10,t:7|
BDBM50347761 CN1C(Nc2ccc3OCOc3c2)=NC(=Cc2ccc3OCOc3c2)C1=O |w:15.17,c:14|
BDBM50347762 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1Nc1ccc2OCCOc2c1 |w:5.5,c:17|
BDBM50347763 CC(C)CNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |w:8.8,t:5|
BDBM50347764 CC(C)CCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |w:9.9,t:6|
BDBM50347765 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1NCC=C |w:5.5,c:17|
BDBM50347766 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1NCC1CC1 |w:5.5,c:17|
BDBM50347767 CN1C(NC2CCCC2)=NC(=Cc2ccc3OCOc3c2)C1=O |w:11.12,c:9|
BDBM50347768 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1NCCO |w:5.5,c:17|
BDBM50347769 COCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |w:8.8,t:5|
BDBM50347770 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1NCCCO |w:5.5,c:17|
BDBM50347771 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1NCCCCCO |w:5.5,c:17|
BDBM50347772 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1NCCN1CCOCC1 |w:5.5,c:17|
BDBM50347774 CN1C(NC(C)=O)=N\C(=C/c2ccc3OCOc3c2)C1=O |c:6|
BDBM50347775 CCOC(=O)C(=O)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C |t:8|
BDBM50347776 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1NCc1ccccc1 |w:5.5,c:17|
BDBM50347777 CN1C(=O)C(=Cc2ccc3OCOc3c2)N=C1NCc1ccc2OCOc2c1 |w:5.5,c:17|
BDBM50347778 CN1C(Nc2ccccc2)=NC(=Cc2ccc3OCOc3c2)C1=O |w:12.13,c:10|
BDBM50363167 Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
BDBM50355494 COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
BDBM50355495 CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1
BDBM50355496 O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1
BDBM50355497 Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
BDBM50355499 CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1 |t:31|
BDBM50355500 C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
BDBM50355501 N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
BDBM50355504 COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1 |c:26,t:21|
BDBM50347738 CCCNC1=NC(=Cc2ccccc2O)C(=O)N1C |w:7.7,t:4|
BDBM50347739 CCCNC1=NC(=Cc2ccc(Br)cc2)C(=O)N1C |w:7.7,t:4|
BDBM50347740 CCCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1 |w:7.7,t:4|
BDBM50347743 CCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1 |w:6.6,t:3|
BDBM50347754 CNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |w:5.5,t:2|
BDBM50347755 CCNC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |w:6.6,t:3|
BDBM50259335 COc1ccc2ncc(-c3cccc(\C=N\O)c3)n2n1
BDBM50259359 FC(F)(F)c1cccc(\C=C\c2cnc3ccc(Cl)nn23)c1
BDBM31093 OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
BDBM50435469 Brc1ccc(CNc2nccc(n2)-c2ccc3OCOc3c2)cc1Br
BDBM50435473 CCOC(=O)c1c(C(C=N)C#N)c2ccc(Cl)c(Cl)c2n1C
BDBM50435474 Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3OCOc3c2)c1
BDBM50435488 Clc1ccc(CNc2nccc(n2)-c2ccc3[nH]ncc3c2)cc1Cl
BDBM50435489 C(Nc1nccc(n1)-c1ccc2[nH]ncc2c1)c1cccnc1
BDBM50435425 Clc1ccc(CNc2nccc(n2)-c2ccc3OCCOc3c2)cc1Cl
BDBM50435426 C(Nc1nccc(n1)-c1ccc2OCOc2c1)c1cccnc1
BDBM50434353 COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
BDBM50435433 Clc1ccc(CNc2nccc(n2)-c2ccc3OCOc3c2)cc1Cl
BDBM50435441 FC(F)(F)c1cccc(Nc2nccc(n2)-c2ccc3OCOc3c2)c1
BDBM50435449 Clc1cc(Cl)cc(CNc2nccc(n2)-c2ccc3OCOc3c2)c1
BDBM50443637 NCCOCCOCCOc1ccc(NC2=NC(=Cc3ccccc3)C(=O)N2)cc1 |w:18.18,t:15|
BDBM50443638 NCCOCCOCCOCCOc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:21.21,t:18|
BDBM50443639 NCCOCCOCCOc1ccc(NC2=NC(=Cc3ccc4OCOc4c3)C(=O)N2)cc1 |w:18.18,t:15|
BDBM50443640 NCCOCCOCCO
BDBM50443641 O=C1NC(Nc2ccccc2)=NC1=Cc1ccccc1 |w:13.15,c:11|
BDBM50440393 COc1cc(C)c(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(O)c(OC)cc21 |(16.62,-7.37,;16.15,-8.84,;17.19,-9.98,;18.7,-9.65,;19.73,-10.79,;20.82,-9.69,;19.26,-12.26,;17.76,-12.59,;16.72,-11.45,;15.22,-11.78,;20.29,-13.4,;21.81,-13.23,;22.44,-14.64,;21.3,-15.66,;21.32,-17.21,;19.98,-17.98,;18.65,-17.22,;17.32,-17.99,;15.98,-17.22,;14.65,-17.99,;15.98,-15.68,;14.65,-14.91,;14.65,-13.37,;17.31,-14.91,;18.65,-15.67,;19.97,-14.9,;23.96,-14.8,;24.58,-16.21,;24.87,-13.56,;24.25,-12.15,;25.16,-10.91,;24.53,-9.49,;25.44,-8.25,;22.99,-9.33,;22.36,-7.93,;23.26,-6.68,;22.08,-10.58,;22.71,-11.99,)|
BDBM50021616 COc1c(O)ccc2c1[nH]c1c3C=CC(C)(C)Oc3cc(O)c1c2=O |c:13|
BDBM60665 COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
BDBM50026612 COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
BDBM60589 Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1
BDBM181049 O=C1N=C(NCc2cccs2)S\C1=C/c1ccc2ncccc2c1 |t:2|
BDBM181050 Cc1nc2ccc3sc(NC(=O)c4ccc5ncsc5c4)nc3c2s1
BDBM181051 CSc1nc2ccc3nc(NC(=O)c4ccco4)sc3c2s1
BDBM181052 CSc1nc2ccc3nc(NC(=O)c4ccc(cc4)S(=O)(=O)N4CCOCC4)sc3c2s1
BDBM50097854 COc1ccc2c3[nH]c4c(Cl)cccc4c3c(nc2c1)C(O)=O
BDBM50097855 COc1ccc2c3[nH]c4c(Br)cccc4c3c(nc2c1)C(O)=O
BDBM50097856 COc1ccc2c3[nH]c4c(I)cccc4c3c(nc2c1)C(O)=O
BDBM50097858 CCOc1ccc2c3[nH]c4c(Cl)cccc4c3c(nc2c1)C(O)=O
BDBM50097860 OC(=O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
BDBM50097861 OC(=O)c1nc2ccc(I)cc2c2[nH]c3c(Br)cccc3c12
BDBM50097863 COc1cccc(c1)-c1ccc2nc(C(O)=O)c3c4cccc(Cl)c4[nH]c3c2c1
BDBM50097867 OC(=O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12
BDBM50097868 OC(=O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
BDBM50097869 OC(=O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
BDBM50097870 COc1ccc2c3[nH]c4c(F)cccc4c3c(nc2c1)C(O)=O
BDBM50135286 Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
BDBM50097859 OC(=O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12
BDBM50097866 OC(=O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12
BDBM50140932 N#C\C(=C/c1cccnc1)c1c[nH]c2ncccc12
BDBM50154342 O=C1NC(=S)S\C1=C/c1ccc2ncccc2c1
BDBM246383 COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1
BDBM50208638 N#Cc1cc2ccncc2c2[nH]c3ccccc3c12
BDBM50208724 COc1cccc2[nH]c3c(c(cc4cnccc34)C#N)c12
BDBM31096 CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
BDBM50208624 COc1ccc2c(c1)[nH]c1c2c(CNC(C)=O)cc2cnccc12
BDBM50208625 COc1cccc2c1[nH]c1c2c(cc2cnccc12)C#N
BDBM50208626 COc1ccc2c(c1)[nH]c1c2c(cc2cncc(OC)c12)C#N
BDBM50208627 COc1ccc2c(n1)[nH]c1c2c(cc2cnccc12)C#N
BDBM50208628 COc1ccc2[nH]c3c(c(C#N)c([nH]c3=O)-c3cccnc3)c2c1
BDBM50208633 N#Cc1cc2cnccc2c2[nH]c3ncccc3c12
BDBM50208635 COc1ccc2c(c1)[nH]c1c2c(cc2cnccc12)C#N
BDBM50208639 Fc1ccc2[nH]c3c(c(cc4cnccc34)C#N)c2c1
BDBM50208640 COc1ccc2c(c[nH]c2n1)-c1ccncc1
BDBM50208709 COc1ccc2[nH]c3c(c(cc4cnccc34)C#N)c2c1
BDBM50208710 COc1cccc2c1[nH]c1c2c(cc2cnccc12)C(N)=O
BDBM50208711 COc1ccc2[nH]cc(-c3cc4cnccc4cc3NC(C)=O)c2c1
BDBM50208715 COc1ccc2c(c[nH]c2n1)C(=C\c1cccnc1)\C#N
BDBM50208716 COc1ccc2c(c1)[nH]c1c2c(CN)cc2cnccc12
BDBM50235030 CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCNC3)nc12 |r|
BDBM50235021 CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc12 |r|
BDBM50235022 CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r|
BDBM50235023 CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc12 |r|
BDBM50235035 CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r|
BDBM50235036 CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc12 |r|
BDBM50235025 CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc12 |r|
BDBM50235037 CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
BDBM50235019 CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@H]3CCCC[C@H]3N)nc12 |r|
BDBM50234808 CCOC(=O)c1c(\C(=C\N)C#N)c2ccc(Cl)c(Cl)c2n1C
BDBM50235020 CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r|
BDBM50235026 CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc12 |r|
BDBM50235028 CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc12
BDBM50235031 CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCNC3)nc12 |r|
BDBM50235032 CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc12 |r|
BDBM50235029 CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCNC3)nc12 |r|
BDBM50235024 CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc12 |r|
BDBM50238867 C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(cc3c12)-c1ccc2ocnc2c1 |r|
BDBM50246769 C1CC(CCO1)c1c[nH]c2ncnc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:15.15,wD:18.22,(7.34,-15.64,;7.82,-17.1,;6.8,-18.25,;5.29,-17.94,;4.81,-16.48,;5.83,-15.33,;7.28,-19.71,;6.38,-20.97,;7.3,-22.21,;8.77,-21.73,;10.1,-22.5,;11.43,-21.72,;11.43,-20.18,;10.1,-19.41,;10.09,-17.87,;11.43,-17.1,;11.42,-15.56,;12.75,-14.8,;14.09,-15.57,;14.08,-17.11,;12.75,-17.87,;15.42,-14.8,;16.75,-15.58,;18.08,-14.82,;18.09,-13.28,;16.76,-12.5,;15.42,-13.27,;8.76,-20.18,)|
BDBM50259569 CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
BDBM50259570 CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
BDBM50259571 CC[C@H](CO)Nc1ccc2ncc(-c3cccc(\C=N\[C@H](CC)CO)c3)n2n1 |r|
BDBM50259360 Fc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
BDBM50259414 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1 |r|
BDBM50259524 CC[C@@H](CO)Nc1ccc2ncc(-c3cc(Cl)ccc3N)n2n1 |r|
BDBM50259527 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(\C=N\[C@@H](CC)CO)c3)n2n1 |r|
BDBM50259553 CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1 |r|
BDBM50259556 CCOC(=O)Nc1ccc2ncc(-c3cccnc3)n2n1
BDBM50259558 CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
BDBM50259560 Clc1cccc(c1)-c1cnc2ccc(nn12)N1CCC(CC1)N1CCCCC1
BDBM50259562 COc1ccc2ncc(\C=C\c3cccc(c3)C(F)(F)F)n2n1
BDBM50259407 FC(F)(F)c1ccc(cc1)-c1cnc2ccc(Cl)nn12
BDBM50259408 CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1 |r|
BDBM50259409 CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1 |r|
BDBM50259410 CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1 |r|
BDBM50259416 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(SC)c3)n2n1 |r|
BDBM50259467 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(c3)S(C)(=O)=O)n2n1 |r|
BDBM50259411 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1 |r|
BDBM50259476 CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(N)n3)n2n1 |r|
BDBM50259517 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(c3)C(O)=O)n2n1 |r|
BDBM50259412 CC[C@@H](CO)Nc1ccc2ncc(\C=C\c3cccc(c3)C(F)(F)F)n2n1 |r|
BDBM50259413 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1 |r|
BDBM50259415 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1 |r|
BDBM50259319 COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
BDBM50259326 Fc1ccc2ncc(-c3cccc(C=O)c3)n2n1
BDBM50259328 COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
BDBM50259329 COc1ccc2ncc(-c3ccc(cc3)C(F)(F)F)n2n1
BDBM50259559 OCCN1CCN(CC1)c1ccc2ncc(-c3cccc(Cl)c3)n2n1
BDBM50259406 CC[C@@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(Cl)nn12 |r|
BDBM50259474 CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1 |r|
BDBM50259475 CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(n3)[S+](C)[O-])n2n1 |r|
BDBM50259477 CCOC(=O)c1cccc(c1)-c1cnc2ccc(N[C@@H](CC)CO)nn12 |r|
BDBM50259572 CC[C@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(N[C@H](CC)CO)nn12 |r|
BDBM50259573 CC[C@@H](CO)Nc1ccc2ncc(-c3ccsc3)n2n1 |r|
BDBM50259354 CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
BDBM50259355 CSc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
BDBM50259589 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(\C=N\O)c3)n2n1 |r|
BDBM50259362 Clc1cccc(c1)-c1cnc2ccc(Cl)nn12
BDBM50259363 Nc1cccc(c1)-c1cnc2ccc(Cl)nn12
BDBM50259361 Clc1ccc2ncc(-c3cccnc3)n2n1
BDBM50259404 Clc1ccc2ncc(-c3cccc(C=O)c3)n2n1
BDBM50259405 O\N=C\c1cccc(c1)-c1cnc2ccc(Cl)nn12
BDBM50259518 COc1ccc2ncc(-c3ccnc(N)n3)n2n1
BDBM50259519 Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
BDBM50259520 CC[C@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(Cl)nn12 |r|
BDBM50259521 CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1 |r|
BDBM50259523 CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(cc3)C(F)(F)F)n2n1 |r|
BDBM50259587 CC[C@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(N[C@@H](CC)CO)nn12 |r|
BDBM50259588 CC[C@@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(N[C@H](CC)CO)nn12 |r|
BDBM50259358 FC(F)(F)c1cccc(c1)-c1cnc2ccc(Cl)nn12
BDBM50259357 Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
BDBM50259525 CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(n3)S(C)(=O)=O)n2n1 |r|
BDBM50259526 CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1 |r|
BDBM50259543 CC[C@@H](CO)NC(=O)c1cccc(c1)-c1cnc2ccc(N[C@@H](CC)CO)nn12 |r|
BDBM50259561 CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1 |r|
BDBM50466848 N=C1NC(=O)\C(S1)=C\c1ccc2OCCc2c1
BDBM50463479 CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1
BDBM50463483 O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1c[nH]c2ncccc12
BDBM50462709 O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(cs1)-c1ccncc1
BDBM50469189 CC(C)c1cnn2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:28.30,wD:25.26,(51.12,-22.52,;52.63,-22.18,;53.65,-23.33,;53.1,-20.71,;52.18,-19.48,;53.09,-18.23,;54.56,-18.7,;55.89,-17.92,;55.89,-16.38,;54.55,-15.61,;54.55,-14.07,;55.88,-13.31,;55.88,-11.77,;54.54,-10.99,;53.2,-11.78,;53.21,-13.32,;54.53,-9.46,;55.87,-8.69,;55.86,-7.15,;54.52,-6.38,;53.18,-7.17,;53.2,-8.71,;57.23,-18.68,;57.24,-20.23,;58.57,-21.01,;59.9,-20.23,;61.23,-21.01,;62.56,-20.24,;62.56,-18.7,;63.9,-17.93,;61.23,-17.93,;59.89,-18.69,;55.9,-21.01,;54.56,-20.24,)|
BDBM50466824 CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](CC3)N3CCN(CC3)C(C)=O)c12 |r,wU:15.18,wD:12.11,(14.13,-7.25,;13.09,-8.4,;11.6,-8.09,;13.58,-9.86,;12.68,-11.11,;13.59,-12.35,;15.05,-11.87,;16.39,-12.64,;17.72,-11.87,;17.72,-10.32,;16.38,-9.56,;16.38,-8.02,;17.71,-7.24,;19.05,-8.02,;20.37,-7.25,;20.37,-5.7,;19.05,-4.92,;17.7,-5.71,;21.7,-4.95,;21.72,-3.41,;23.07,-2.65,;24.39,-3.45,;24.37,-5,;23.02,-5.74,;25.74,-2.71,;27.06,-3.5,;25.76,-1.17,;15.05,-10.33,)|
BDBM50466825 CC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnn2ccc(C3CCOCC3)c12 |r,wU:9.9,wD:12.16,(27.06,-3.5,;25.74,-2.71,;25.76,-1.17,;24.39,-3.45,;23.06,-2.65,;21.72,-3.41,;21.7,-4.95,;23.02,-5.74,;24.37,-5,;20.37,-5.7,;20.37,-7.25,;19.05,-8.02,;17.71,-7.24,;17.7,-5.71,;19.05,-4.92,;16.38,-8.02,;16.38,-9.56,;17.72,-10.32,;17.72,-11.87,;16.39,-12.64,;15.05,-11.87,;13.59,-12.35,;12.68,-11.11,;13.58,-9.86,;13.09,-8.4,;14.13,-7.25,;13.65,-5.8,;12.15,-5.47,;11.12,-6.62,;11.6,-8.09,;15.05,-10.33,)|
BDBM50505741 COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(55.44,-8.62,;55.46,-7.09,;54.13,-6.3,;54.15,-4.76,;52.79,-7.06,;52.77,-8.6,;51.44,-9.36,;50.12,-8.58,;50.12,-7.04,;51.46,-6.28,;48.78,-9.33,;47.44,-8.56,;46.1,-9.32,;46.11,-10.85,;47.43,-11.64,;48.77,-10.87,;44.77,-11.63,;44.77,-13.17,;46.1,-13.94,;46.1,-15.48,;44.77,-16.25,;43.44,-15.48,;42.12,-16.26,;40.78,-15.51,;40.76,-13.96,;42.09,-13.18,;43.43,-13.94,;39.43,-13.22,;38.09,-12.47,)|
BDBM50505743 COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12 |r,wU:13.17,wD:10.10,(21.97,-21.58,;21.98,-20.04,;20.66,-19.26,;20.68,-17.72,;19.32,-20.02,;19.31,-21.56,;17.97,-22.32,;16.64,-21.54,;16.65,-19.99,;17.99,-19.23,;15.3,-22.29,;13.96,-21.52,;12.62,-22.28,;12.62,-23.82,;13.95,-24.6,;15.29,-23.83,;11.28,-24.59,;11.28,-26.13,;12.62,-26.91,;12.62,-28.45,;13.95,-29.22,;15.28,-28.46,;15.43,-26.92,;16.94,-26.61,;17.7,-27.94,;19.24,-27.93,;16.67,-29.08,;11.28,-29.22,;9.95,-28.45,;8.63,-29.24,;7.29,-28.48,;7.27,-26.93,;5.93,-26.19,;5.91,-24.65,;5.88,-23.11,;8.6,-26.15,;9.94,-26.91,)|
BDBM50519662 CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1
BDBM50537742 C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H]1C)c1cnc(C#N)c(n1)-c1cnn(C)c1 |r|
BDBM482158 COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
BDBM50552555 Cc1ccc(c(c1)[N+]([O-])=O)-n1cc(COc2cccc3cnc(Nc4cccc(Cl)c4)nc23)nn1
BDBM50560703 CCN1\C(Sc2ccc(OC)cc12)=C/C(C)=O
BDBM50560704 Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3ccncc3)c2n1
BDBM50563539 Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3cc[nH]n3)c2n1
BDBM50563540 CC1(CC1)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
BDBM50563541 CC(=C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
BDBM50563542 C(c1ccccc1)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
BDBM50563543 CC(C)Cc1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
BDBM50563544 c1n[nH]cc1-c1ccc2occ(-c3ccc(cc3)-c3ccccc3)c2n1
BDBM50563545 C1CCC(CC1)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
BDBM50563550 Cn1ccc(n1)-c1ccc2occ(-c3ccc(cc3)C(C)(C)C)c2n1
BDBM50563551 CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1nn[nH]n1
BDBM50563552 CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cnsc1
BDBM50563553 CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cnn(CCN2CCOCC2)c1
BDBM50563546 C1C2CC3CC1CC(C2)(C3)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1 |TLB:0:1:9:6.5.4,0:5:8.1.2:9,4:3:8:6.0.5,THB:4:5:8:2.3.9|
BDBM50563547 Cn1cc(cn1)-c1ccc2occ(-c3ccc(cc3)C(C)(C)C)c2n1
BDBM50563548 Cn1cc(nn1)-c1ccc2occ(-c3ccc(cc3)C(C)(C)C)c2n1
BDBM50563549 CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cc[nH]n1
BDBM50563533 CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
BDBM50563534 CC(C)(C)c1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]n1
BDBM50563535 Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)C3CCNCC3)c2n1
BDBM50563536 CN1CCC(CC1)c1cccc(c1)-c1coc2ccc(nc12)-c1cnn(C)c1
BDBM50563537 Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3cn[nH]c3)c2n1
BDBM50563538 Cn1cc(cn1)-c1cccc(c1)-c1coc2ccc(nc12)-c1cnn(C)c1
BDBM50568997 COc1ccc(CNC(=O)c2cnc3ccc(cn23)-c2ccc3ncccc3c2)cc1
BDBM50589394 CNc1nc(NCc2ncccn2)c2c(c[nH]c2n1)-c1ccc2ncccc2c1
BDBM50594772 CCSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C |t:3|
BDBM50594773 CCCSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:4|
BDBM50594764 O=C1NC(Nc2ccccc2)=N\C1=C/c1ccc2OCCOc2c1 |c:11|
BDBM50594769 [2H]C1([2H])Oc2ccc(\C=C3/N=C(Nc4ccccc4)NC3=O)cc2O1 |t:10|
BDBM50594779 O=C1NC(=N\C1=C/c1ccc2OCOc2c1)N1CCCCC1 |c:3|
BDBM50594786 Cc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)c(C)c1 |t:6|
BDBM50594785 Oc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1F |t:6|
BDBM50594787 Cc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1C |t:6|
BDBM50594788 Cc1ccc(C)c(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)c1 |t:8|
BDBM50594765 O=C1NC(Nc2ccccc2)=N\C1=C/c1ccc2OCCc2c1 |c:11|
BDBM50594767 Oc1ccc(\C=C2/N=C(Nc3ccccc3)NC2=O)cc1O |t:7|
BDBM50594768 COc1cc(\C=C2/N=C(Nc3ccccc3)NC2=O)ccc1O |t:7|
BDBM50594809 Cn1cc(Cc2ccc3OCOc3c2)nc1N
BDBM50594783 Fc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1 |t:6|
BDBM50594784 Fc1cccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)c1 |t:7|
BDBM50594780 O=C1NC(=N\C1=C/c1ccc2OCOc2c1)N1CCOCC1 |c:3|
BDBM50594798 Fc1ccc(cc1)N1CCN(CC1)C1=N\C(=C/c2ccc3OCCOc3c2)C(=O)N1 |t:15|
BDBM50594775 NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:1|
BDBM50594778 O=C1NC(=N\C1=C/c1ccc2OCOc2c1)N1CCCC1 |c:3|
BDBM50594790 COc1cc(\C=C2/N=C(Nc3ccc(cc3)N3CCN(C)CC3)NC2=O)ccc1O |t:7|
BDBM50594791 O=C1NC(=N\C1=C/c1ccc2OCOc2c1)N1CCC(CC1)N1CCCCC1 |c:3|
BDBM50594771 CCSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:3|
BDBM50594781 O=C1NC(NC2CCNCC2)=N\C1=C/c1ccc2OCOc2c1 |c:11|
BDBM50594782 O=C1NC(Nc2ccccn2)=N\C1=C/c1ccc2OCOc2c1 |c:11|
BDBM50594806 Fc1ccc(\C=C2/N=C(Nc3ccccc3)NC2=O)cc1 |t:7|
BDBM50594808 O=C1N=C(Nc2ccccc2)S\C1=C/c1ccc2OCOc2c1 |t:2|
BDBM50594793 O=C1NC(Nc2ccc(cc2)N2CCNCC2)=N\C1=C/c1ccc2OCOc2c1 |c:18|
BDBM50594794 O=C1NC(Nc2ccc(cc2)N2CCNCC2)=N\C1=C/c1ccc2OC=COc2c1 |c:18,28|
BDBM50594795 COc1cc(\C=C2/N=C(Nc3ccc(cc3)N3CCNCC3)NC2=O)ccc1O |t:7|
BDBM50594796 CN1CCN(CC1)c1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1 |t:13|
BDBM50594797 CN1CCN(CC1)c1ccc(NC2=N\C(=C/C3=COc4ccccc4O3)C(=O)N2)cc1 |t:13,17|
BDBM50594774 CCCSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C |t:4|
BDBM50594770 O=C1NC(Nc2ccccc2)=NC1Cc1ccc2OCOc2c1 |c:11|
BDBM50594799 CSC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:2|
BDBM50594800 CCCCCOc1ccc(NC2=N\C(=C/c3ccc4OCOc4c3)C(=O)N2)cc1 |t:11|
BDBM50594776 CN(C1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1)c1ccccc1 |t:2|
BDBM50594777 CNC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1 |t:2|
BDBM50594807 C\C(=C1\N=C(Nc2ccccc2)NC1=O)c1ccc2OCOc2c1 |t:3|
BDBM21 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1