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450 SMILES Strings for Alpha trans-inducing protein (VP16)

Compound NameSMILES String
BDBM3256 C(Nc1ncnc2ccccc12)c1ccccc1
BDBM3258 COc1ccc(CNc2ncnc3ccccc23)cc1
BDBM29692 CCN1CCS\C1=C/C=C/C1=[N+](CC)CCS1 |c:11|
BDBM34264 CCOC(=O)C(C(C)=O)c1c(Br)c(O)c(O)c2c(coc12)C(=O)c1ccc(C)cc1
BDBM32271 NC(=O)c1sc2nc3CCCc3c(-c3ccco3)c2c1N
BDBM34505 CC(C)(C)c1ccc(cc1)-c1nnc2sc(nn12)-c1ccccn1
BDBM37434 [H]C12CCC([H])(C1)C(C2)n1nnnc1SCC(=O)Nc1ccnc2ccccc12 |TLB:9:7:6:3.2|
BDBM38937 Cc1cc(no1)-n1c(C)cc(C(=O)CSc2ncnc3ccccc23)c1C
BDBM39009 CS(=O)c1nc(cc(-c2ccccc2)c1C#N)-c1ccc(Br)cc1
BDBM39100 Cc1ccc(F)cc1NC(=O)Cc1nn(C)c(=O)c2ccccc12
BDBM38908 COc1ccc2c(c1)[nH]c1c(ncnc21)N1CCN(Cc2ccc3OCOc3c2)CC1
BDBM39025 c1ccc(nc1)-c1noc(n1)-c1ccc2ccccc2c1
BDBM38883 CCOc1ccc(Nc2cc(C)nc(n2)-n2nc(C)cc2C)cc1
BDBM38933 COc1cccc(NC(=O)CSc2nnc(o2)-c2cc(C)n(c2C)-c2ccccc2)c1
BDBM38934 CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
BDBM38187 CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C1CC1
BDBM36933 COc1ccc(CCNc2ncnc3c4ccccc4oc23)cc1OC
BDBM36943 CC(C)OCCCNc1ncnc2c3cc(F)ccc3[nH]c12
BDBM36835 Fc1ccc(CN(C(=O)CSc2nnc(Cn3nnc4ccccc34)o2)c2ccccc2)cc1
BDBM36862 Cn1nc(CC(=O)Nc2ccc(cc2)N2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2c1=O
BDBM36871 CC1Cc2cc(ccc2N1S(C)(=O)=O)-c1csc(NC(=O)Cc2cccs2)n1
BDBM36878 Cc1cc(N2CCN(CC2)c2nc3ccccc3s2)n2ncnc2n1
BDBM36888 C1Cc2ccccc2CN1c1ncnc2c3ccccc3[nH]c12
BDBM37000 [#6]-[#6]-[#7]=c1scc(-c2ccc3-[#8]-[#6]-[#6](=O)-[#7]-c3c2)n1\[#7]=[#6]-1/[#6]-[#6]-[#6]-[#6]-1 |w:2.1|
BDBM37016 CC(=O)Nc1ccccc1OCC(=O)c1cc(C)n(Cc2cccs2)c1C
BDBM37025 Clc1ccc(OCCN2CCN(CC2)c2ncnc3sccc23)cc1
BDBM37026 CC(=O)c1c(C)[nH]c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1C
BDBM37197 CCCCOC(=O)c1[nH]c2CC(CC(=O)c2c1C)c1cc(OC)c(OC)c(OC)c1
BDBM36905 Cc1ccc2nc(c(C#N)c(N)c2c1)C(F)(F)F
BDBM37063 Cn1nc(CC(=O)Nc2ccc3OCCOc3c2)c2ccccc2c1=O
BDBM36917 CCOC(=O)c1cnc(nc1NC1CCCCC1)-n1nc(C)cc1C
BDBM37339 C(C(c1ccccc1)c1ccccc1)c1nc(no1)-c1ccncc1
BDBM36921 COc1cccc(c1)-c1nnc2sc(nn12)C1CCCCC1
BDBM37106 COC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)cc12
BDBM39711 COc1cc(C=C(C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O
BDBM39195 COC(=O)c1cccc2C(N=O)c3ccccc3-c12
BDBM43390 CCSc1nc2ccccc2n1C(=O)\C=C\c1ccc(OC)c(OC)c1
BDBM43224 CCn1nc(\C=C\c2ccccc2)nc2c1nc(=O)n(C)c2=O
BDBM42041 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCc1ccncc1
BDBM42042 CCOc1ccc(cc1)S(=O)(=O)NCc1ccncc1
BDBM42698 O=C(NCc1cccnc1)c1cccc2CN(C3CCCCC3)C(=O)c12
BDBM42411 CCCCCCn1c2CCCc2c(=N)c2CCCc12
BDBM42458 COc1ccccc1-n1c2CCc3ccccc3-[n+]2cc1-c1ccccc1 |(9.56,5.73,;8.53,6.88,;7.02,6.56,;6.55,5.1,;5.04,4.78,;4.01,5.93,;4.49,7.39,;6,7.71,;6.47,9.17,;7.93,9.64,;9.26,8.87,;10.6,9.64,;10.6,11.18,;12,11.96,;12.01,13.57,;10.62,14.37,;9.24,13.56,;9.26,11.95,;7.93,11.18,;6.47,11.65,;5.57,10.41,;4.03,10.41,;3.26,11.75,;1.72,11.75,;.95,10.41,;1.72,9.08,;3.26,9.08,)|
BDBM41598 CCOC(=O)N1CCN(CC1)C(=O)CSCC(=O)Nc1nc(cs1)-c1ccc(cc1)-c1ccccc1
BDBM41610 Fc1ccc(cc1)-n1nnnc1-c1cnc(nc1C(F)(F)F)-c1cccs1
BDBM42050 Cc1ccc(cc1)S(=O)(=O)CC1CSc2nc3ccccc3n12
BDBM42068 CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+]([O-])=O)c1C
BDBM42047 Cc1sc2ncnc(NCCc3ccc(cc3)S(N)(=O)=O)c2c1C
BDBM41953 CC1CC(C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NNc1nc2c(C)cccc2s1
BDBM48526 COc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1
BDBM48212 COc1ccc(cc1)-c1nsc2c(ncnc12)N1CCCCC1
BDBM48261 Cc1ccc(cc1)C(=O)Nc1cnc2ccccc2c1
BDBM49038 O=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)c2ccccc12
BDBM47479 COc1cccc(F)c1C(C[N+]([O-])=O)c1c(N)n(C)c(=O)n(C)c1=O
BDBM47458 COc1ccccc1N(C(=O)CCl)c1cn(C(C)=O)c2ccccc12
BDBM46455 CCOc1cc(cc(Br)c1OC)C(N)=O
BDBM51185 CC(=O)c1ccc(Nc2c3CCCCc3nc3ccccc23)cc1
BDBM50279 COC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
BDBM50579 COc1cc2c(ccc3cc(OC)c(OC)c(O)c23)cc1O
BDBM50481 OC(=O)COc1ccccc1C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O
BDBM53562 CCN(CC)CCNc1ccnc2cc(Cl)ccc12
BDBM53538 Cc1ccc(cc1)-n1c(Cc2cccn2C)nnc1SCC(=O)NCc1ccco1
BDBM51881 CCN(CC)CCOC(=O)c1ccc(cc1)N=CC(C#N)c1nc(cs1)-c1ccc(OC)cc1 |w:16.16|
BDBM51622 CCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NC2CCCC2)c1=N
BDBM51840 CCN1\C(Sc2cc(C)c(C)cc12)=C\c1ccc2cc(C)ccc2[n+]1CC
BDBM51762 O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12
BDBM54469 CCN(CC)C(=O)c1oc2ccc(cc2c1C)S(=O)(=O)N1CC(C)CC(C)C1
BDBM54475 Cc1ccc(OCc2cc(no2)C(=O)N2CCCC2(CC=C)CC=C)cn1
BDBM54477 COc1ccc(NS(=O)(=O)c2ccc(cc2)-c2coc(C)n2)cc1OC
BDBM54484 Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1
BDBM54489 CSc1ccccc1OCc1cc(no1)C(=O)N1CCC(CC1)c1ccncc1
BDBM54536 Clc1ccc(CC(=O)Nc2ccncc2Cl)c(Cl)c1
BDBM54524 Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F
BDBM54526 CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(c2)S(=O)(=O)N2CCCC2)c1
BDBM54389 Fc1ccc2[nH]c3c(ncnc3c2c1)N1CCc2ccccc2C1
BDBM54519 Cc1cc(c(C)cc1Br)S(=O)(=O)NCc1ccncc1
BDBM54424 COc1cc(\C=C2/CC(C\C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)C(C)(C)C)cc(OC)c1OC
BDBM54960 C(c1cccs1)c1nn2c(nnc2s1)-c1ccncc1
BDBM54257 Cc1ccc(o1)C1=NN(C(C1)c1cccs1)C(=O)CCl |t:7|
BDBM54258 Cc1cccc(CN2CCN(CC2)C(=O)CCl)c1
BDBM54161 Clc1ccc(Cn2c3CCCc3c(=N)c3CCCc23)cc1
BDBM54328 COc1ccc(cc1)C1=Nn2c(SC1)[n+](C)c1ccccc21 |t:9|
BDBM54350 Cc1c(\[NH+]=c2/scc(-c3ccc(Cl)cc3Cl)n2CC=C)c(=O)n(-c2ccccc2)n1C
BDBM54292 O=S(=O)(NCC1CCCO1)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)NCC1CCCO1
BDBM58327 CCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
BDBM57102 C1CCC(CC1)Nc1nc(nnc1-c1ccccc1)-c1ccccn1
BDBM59156 CCOc1ccc(cc1)-c1cc(C)n2nc(cc2n1)C(N)=O
BDBM58977 CC(C)(C)c1cc(C(=O)NN=Cc2ccc(O)cc2)n(n1)-c1ccccc1 |w:10.9|
BDBM59524 Cc1cc(C(=O)COc2ccc(C)nc2[N+]([O-])=O)c(C)n1CC=C
BDBM59966 CC(C)(C)c1ccc(CN=Nc2ccc(cc2)C(O)=O)cc1 |w:9.8|
BDBM59531 Cc1ccc(cc1F)\N=c1\c(nn(-c2ccc3OCCOc3c2)n1O)[N+]([O-])=O
BDBM59548 Cc1nc2c(cnn2c(N)c1-c1ccc(F)cc1)-c1ccc(Cl)cc1
BDBM59559 CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(O)=O)nc2ccccc2c1=O |(4.41,-2.55,;5.75,-1.78,;7.08,-2.55,;7.08,-4.09,;5.75,-4.86,;5.75,-6.4,;7.08,-7.17,;8.41,-6.4,;8.41,-4.86,;9.75,-4.09,;9.75,-2.55,;8.41,-1.78,;8.41,-.24,;7.08,.53,;5.75,-.24,;7.08,2.07,;5.75,2.84,;4.41,2.07,;3.08,2.84,;3.08,4.38,;4.41,5.15,;5.75,4.38,;7.08,5.15,;7.08,6.69,;8.41,4.38,;11.08,-1.78,;12.42,-2.55,;13.79,-1.73,;15.19,-2.52,;15.19,-4.12,;13.79,-4.91,;12.42,-4.09,;11.08,-4.86,;11.08,-6.4,)|
BDBM63207 On1n(nc([N+]([O-])=O)\c1=N\c1ccccc1)-c1ccc2OCCOc2c1
BDBM63097 COc1ccc(OC)c(c1)N(C(C(=O)NC1CCCC1)c1cccs1)C(=O)C#C
BDBM63103 COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NN=Cc1ccc(O)c(OC)c1 |w:20.21|
BDBM63301 Cc1cc(C(=O)COc2ccc(C)nc2[N+]([O-])=O)c(C)n1-c1ccccc1
BDBM63204 Cc1cc(\C=C2/Cc3ccccc3C2=O)c(C)n1-c1ccccc1
BDBM62958 COc1cc(C=NN=C(Nc2ccc(C)cc2)c2nc3ccccc3s2)ccc1O |w:7.6,5.4|
BDBM62681 COc1ccc(CCNC(=O)c2nnn(c2N)-c2ccc3OCCOc3c2)cc1OC
BDBM62667 CC(C)(C)n1ncc2c1ncn(CC(=O)OCc1ccccc1)c2=O
BDBM62115 COc1ccccc1C(=O)N(CCC1CCCN1C)c1nc2ccccc2s1
BDBM62268 Cc1cc(nn1C)C(=O)NC1CCCc2c1cnn2-c1ccc(cc1)C(C)(C)C
BDBM62269 CCc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1
BDBM62271 Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)n(C)n1
BDBM62272 Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccc(cc1)C(C)(C)C
BDBM62277 CCOc1ccc[c-](C=[NH+]NC(=S)Nc2ccccc2[N+]([O-])=O)c1=O |w:9.9|
BDBM61624 CN1\C(Sc2ccccc12)=C\c1cc(C)[n+](CC2CCCO2)c(C)c1
BDBM64363 Clc1ccccc1-c1noc(CCCC(=O)NC2CCCC2)n1
BDBM64019 CC(C)(C)c1ccc(cc1)-c1cc(n[nH]1)-c1ccccc1O
BDBM64413 C[C@@H](C(=O)Nc1ccc2OCCOc2c1)n1c(=O)[nH]c2ccccc2c1=O
BDBM64484 CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1C
BDBM64087 Cc1nc2c(cnn2c(N)c1-c1ccccc1)-c1ccccc1
BDBM64106 CN1CCN(CC1)c1ccc(NC(=O)N2CCc3ccccc23)cc1
BDBM64111 COCCn1c(C)c(C)c2c(NCCc3ccccc3)ncnc12
BDBM64623 COc1ccc(cc1)-n1cc(-c2ccc(C)cc2)[n+]2CCSc12
BDBM64122 CC1CCN(CC1)C1=NC(=O)\C(S1)=C\c1ccccc1F |t:8|
BDBM64718 COc1ccc(CCNc2ncnc3sc(C)cc23)cc1OC
BDBM64723 CC(Nc1ncnc2ccccc12)c1ccccc1
BDBM64729 CCCCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
BDBM65359 C[N+](C)=c1ccn(CC(=O)c2ccc(cc2)-c2ccccc2)cc1 |(.83,.83,;2.16,1.6,;3.49,.83,;2.16,3.14,;.83,3.91,;.83,5.45,;2.16,6.22,;2.16,7.76,;3.49,8.53,;4.83,7.76,;3.49,10.07,;4.83,10.84,;4.83,12.38,;3.49,13.15,;2.16,12.38,;2.16,10.84,;3.49,14.69,;4.83,15.46,;4.83,17,;3.49,17.77,;2.16,17,;2.16,15.46,;3.49,5.45,;3.49,3.91,)|
BDBM65396 [#6]-[#6]-1=[#6]\[#6](=[#6]\c2sc3ccccc3[n+]2-[#6])-[#6]=[#6](-[#6])-[#8]-1 |t:1,17|
BDBM65144 COc1cccc(CN=Nc2cc(ncn2)-n2nc(C)cc2-c2ccccc2)c1O |w:9.9|
BDBM65247 Cc1ccc(cc1)-c1cc(-c2ccc(C)cc2)[n+](C)o1
BDBM65618 COc1ccc[c-](C[NH+]=Nc2ccc(cn2)[N+]([O-])=O)c1=O |w:8.7|
BDBM65257 Cc1nn(C)c(C)c1\C=C\C(=O)c1ccc(Cl)cc1Cl
BDBM65013 Cc1ccc(cc1)-c1cn(c2SCCC[n+]12)-c1ccccc1
BDBM64675 C[n+]1c2SCC(=Nn2c2ccccc12)c1ccc(cc1)-c1ccccc1 |c:5|
BDBM64680 [#6]-[#6]-[n+]1c(\[#6]=[#6]-2\[#6]=[#6](-[#6])-[#8]-[#6](-[#6])=[#6]-2)sc2ccccc12 |c:11,t:6|
BDBM63729 ClCC(=O)N(C1CCCCC1)c1ccccc1
BDBM63551 [#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]=[#6]\[#6](-[#6]=[#6]-1)=[#6]-1/[#6](=O)-c2ccccc2-[#6]-1=O |c:5,8|
BDBM63738 C(N=Nc1ccc2ccccc2n1)c1ccc2OCCOc2c1 |w:2.2|
BDBM63772 OC(=O)CCN1C(=S)S\C(=C/c2ccc(OCC=C)cc2)C1=O
BDBM63568 CCc1ccc(cc1)-c1nc(CSCC(=O)NCc2ccco2)c(C)o1
BDBM63590 O=C(Nc1nc2cc3OCCOc3cc2s1)C1=COCCO1 |t:19|
BDBM63948 COc1ccc(OC)c(c1)N=CCC(=O)c1ccccc1 |w:10.10|
BDBM63792 OC(=O)C(CC(=O)c1ccccc1)Nc1ccc(Cl)cc1Cl
BDBM63532 CC(C)(C)C(=O)Nc1ccc(cc1)\N=N\c1ccccc1
BDBM63645 C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1
BDBM63757 O=[#6]-1-[#7]-[#6](=O)\[#6](=[#7]\[#7]-c2ccc3-[#8]-[#6]-[#6]-[#8]-c3c2)-[#6](=O)-[#7]-1
BDBM63835 Nc1nc(CCl)nc(Nc2cccc3ccccc23)n1
BDBM63687 ClCC(=O)NC(Cc1ccccc1)c1ccccc1
BDBM67919 Clc1ccc(COc2ccc(NC(=S)Nc3ccccc3)cc2)c(Cl)c1
BDBM68101 CC(C)(C)c1ccc(cc1)C1CC1C(=O)NN=Cc1ccc[nH]1 |w:16.17|
BDBM68129 CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
BDBM68079 Cc1ccc(cc1)-n1c(Cl)c(Cl)nc(Cl)c1=O
BDBM68466 Brc1ccc(NC(=O)CN2C(=O)CCC2=O)cc1
BDBM68681 CC1Cc2cc(ccc2N1S(C)(=O)=O)-c1csc(NC(=O)Cc2ccccc2)n1
BDBM67646 Cc1ccc(C(=O)ON=C(N)c2ccccn2)c(Cl)c1 |w:8.7|
BDBM68570 Clc1cc(ccc1OCC(=O)Nc1ccc2OCOc2c1)S(=O)(=O)N1CCCC1
BDBM67666 CN(C)\C=C\C(=O)c1ccc2noc(-c3ccccc3)c2c1
BDBM67623 Oc1ccc2c(C#N)c3ccccn3c2c1
BDBM66836 CC(C(=O)NCc1ccccc1Cl)n1nc(C)c2c(C)n(nc2c1=O)-c1ccc(C)cc1
BDBM71404 ClCC(=O)N1N=C(CC1c1ccco1)c1ccco1 |c:5|
BDBM71109 CC(C)N(c1ccccc1)c1ccc(NC(=O)CCl)cc1
BDBM70705 Fc1ccc(cc1)N=C(SCc1cccc(Br)c1)C(C#N)C#N |w:7.7|
BDBM70894 Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
BDBM70774 Cc1ccc(cc1C)N(CCC#N)C(=O)CCl
BDBM70759 COc1ccc(cc1)C(N(C(=O)CCl)c1ccc(Cl)cc1)C(=O)NC1CCCCC1
BDBM70761 ClCC(=O)N(C(C(=O)NC1CCCCC1)c1cccnc1)c1cccc(Cl)c1
BDBM69148 Fc1ccc(CSc2nnc(o2)-c2ccncc2)cc1
BDBM72898 Clc1nc(Cl)c(C(=O)NCc2ccccc2)c(Cl)c1Cl
BDBM72918 COc1ccc(\C=C2/CN(Cc3ccccc3)C\C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O
BDBM76077 Oc1ccc(-c2n[nH]c(c2-c2ccccc2)C(F)(F)F)c(O)c1
BDBM76171 CCOc1cc(\C=C2/CCC\C(=C/c3cc(Cl)c(O)c(OCC)c3)C2=O)cc(Cl)c1O
BDBM76151 CC(C)(C)OC(=O)NCCCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C
BDBM75744 CCN1\C(Sc2cc(C)ccc12)=C/c1ccc2ccccc2[n+]1CC
BDBM77529 CCCC(=O)NC(c1ccc2OCOc2c1)c1cc(Cl)c2cccnc2c1O
BDBM77578 CCCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
BDBM77737 Cc1cc(C(=O)Nc2ccc(C)cc2)c(C)n1-c1ccccc1
BDBM77198 Cc1sc2ncnc(N3CCN(CCOc4ccc(C)cc4)CC3)c2c1C
BDBM81108 OCCN1CCN(CC1)C(=S)c1ccc(cc1)-c1ccccc1
BDBM81261 COc1cc(ccc1C=c1c2cc(-c3ccccc3)[n+](C)n2c2ccccc12)N(C)C
BDBM79788 CCN1\C(Sc2ccccc12)=C\c1ccc2cc(C)ccc2[n+]1CC
BDBM79592 Oc1ccc(cc1)-[n+]1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1
BDBM80506 [#6]C1([#6])[#6]-[#6](=[#6]\[#6](-[#6]1)=[#7+]-1/[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1 |c:4|
BDBM79412 COc1ccc(\C=C2/CC\C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC
BDBM89268 NC(=O)c1c(NC(=O)Cc2ccccc2)scc1-c1ccc(Cl)cc1Cl
BDBM87252 C1CC1c1nc2ccc3[nH]snc3c2n1
BDBM89289 Cc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl
BDBM89292 Cc1sc2ncnc(NCC3COc4ccccc4O3)c2c1C
BDBM89372 Cc1nc2ccccc2n1Cc1ccc(Br)cc1
BDBM89484 [H][C@@]12CC(C)(C)O[C@@]1(O)C[C@]1([H])O[C@]3(CCC[C@H](C[C@H](O)CC)O3)C[C@]([H])(OC(=O)\C=C\[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](OC3CCC(C(C)O3)N(C)C)[C@@H](O)[C@](C)(O)CCCCC\C=C/2)[C@@H]1C |c:66,t:32|
BDBM89255 COc1ccc(cc1)N1CCN(CC1)c1ncnc2c3ccccc3[nH]c12
BDBM89312 CCOC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N(CC)CC
BDBM89381 CC(=O)c1cn(CCOc2ccccc2C)c2ccccc12
BDBM89387 [H][C@@]12CCC3(C)OOC11C(CC[C@H]2C)C(C)C(OC(=O)CCC(=O)NC(C)(C)CO)O[C@@]1([H])O3
BDBM89388 [H][C@@]12CCC3(C)OOC11C(CC[C@H]2C)C(C)C(OC(=O)CCC(=O)NC(C)CC)O[C@@]1([H])O3
BDBM89389 [H][C@@]12CCC3(C)OOC11C(CC[C@H]2C)C(C)C(OC(=O)CCC(=O)NCCCC(=O)NC(CC(C)C)C(O)=O)O[C@@]1([H])O3
BDBM89397 CC(=O)c1cccc(NS(=O)(=O)c2ccc(cc2)-c2cnc(o2)C2CC2)c1
BDBM89398 CCc1ccc(CN(C)C(=O)c2cc(COc3cccc4cnccc34)on2)cc1
BDBM89401 OCCCC1CCCN(C1)C(=O)c1cc(COc2cccc3cnccc23)on1
BDBM89262 C[n+]1c2SCC(=Nn2c2ccccc12)c1ccccc1 |c:5|
BDBM87300 CCn1ccnc1CN(C)Cc1c[nH]nc1-c1ccc(OC)c(F)c1
BDBM87301 Cc1c(Cl)cccc1NC(=O)Nc1ccccc1C(N)=O
BDBM87302 O=C(Nc1cccnc1)c1ccc(cc1)C(=O)Nc1cccnc1
BDBM87345 Cc1ccc(\C=C2/SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1
BDBM87346 O=C(NCCc1ccccc1)c1ccc2OCCOc2c1
BDBM87347 Clc1ccccc1C(=O)N\N=C(/c1ccccc1)c1ccccn1
BDBM87348 Cc1ccc2occ(\C=N\NC(=O)c3ccccc3Br)c(=O)c2c1
BDBM87349 Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccccc3C(C)(C)C)c2c1C
BDBM87254 CCOC(=O)c1cc2sccc2n1CC(=O)N1CCc2ccccc12
BDBM87255 COc1cc(CNC(C)=C2C(=O)NC(=O)N(CC=C)C2=O)cc(OC)c1 |w:7.7|
BDBM87256 O=C(N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1)c1ccncc1
BDBM87257 CN1C(=O)CSc2ccc(NC(=O)Nc3cccc(c3)C(C)=O)cc12
BDBM87303 Cc1ccc2nc(c(NC3CCCC3)n2c1)-c1ccncc1
BDBM87304 COc1cc2CCN(C(C)c2cc1OC)C(=O)c1cccc(c1)[N+]([O-])=O
BDBM87260 Clc1ccc(cc1)-c1csc2ncnc(NCCN3CCOCC3)c12
BDBM87261 CCn1c2ccccc2c2cnc(\N=C\N(C)C)c(C#N)c12
BDBM87262 CN1C(=O)C2(C(C#N)C(=N)N(C3=C2C(=O)CCC3)c2cc(Cl)cc(Cl)c2)c2ccccc12 |c:11|
BDBM87263 CN1C(=O)C2(C(C#N)C(=N)N(C3=C2C(=O)CC(C)(C)C3)c2cc(Cl)cc(Cl)c2)c2ccccc12 |c:11|
BDBM87264 [#6]-[#6]-[#6](=O)-c1ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c1
BDBM87266 Cc1cccc(Oc2sc(C(=O)c3ccccc3)c(N)c2C#N)c1
BDBM87267 Clc1ccc(OCC(=O)Nc2ccc(cc2)C(=O)NCc2cccnc2)cc1
BDBM87305 Brc1cc(\C=N\NC(=O)c2ccncc2)sc1Br
BDBM87306 Fc1ccc(cc1)S(=O)(=O)c1snnc1-c1ccccc1
BDBM87307 Cc1cc2nccc(-c3ccncc3)n2n1
BDBM87308 Nc1nccc(n1)-c1ccc(cc1)-n1cnc2ccccc12
BDBM87309 CNC(=O)c1cccn(Cc2ccc(cc2)C(F)(F)F)c1=O
BDBM87268 CS(=O)(=O)c1ccc(Sc2nc3ccccc3s2)c(c1)[N+]([O-])=O
BDBM87269 Clc1ccc(cc1)C(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl
BDBM87270 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc1ccccc1Oc1ccccc1
BDBM87310 [#6]-[#6](=O)-[#6](=[#7]\[#7]-c1ccc2-[#8]-[#6]-[#6]-[#8]-c2c1)\[#6](-[#6])=O
BDBM87350 Nc1nc2n(cnc2c(=S)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
BDBM87351 COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
BDBM87352 CC(C)n1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
BDBM87353 Nc1ncccc1C(=O)OCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1
BDBM87354 COc1cccc(CNc2ncnc3ccc(cc23)-c2c(C)noc2C)c1
BDBM87355 O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(cc1)N1CCCCC1
BDBM87356 Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1ccccc1 |t:10|
BDBM87357 COc1cc2oc(=O)cc(-c3ccc(cc3)-c3ccc(CO)cc3)c2c(OC)c1OC
BDBM87271 NNC(=O)c1cc2ccccc2cc1O
BDBM87272 COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(ccc2C)[N+]([O-])=O)S(C)(=O)=O)cc1
BDBM87273 Cc1nc(c(Sc2nc3ccccc3n2C)n1Cc1ccccc1)[N+]([O-])=O
BDBM87274 COc1ccc(cc1)C(N(C(=O)CCl)c1ccc(OC)cc1)C(=O)NC1CCCCC1
BDBM87275 COC(CN(C(C(=O)NC1CCCCC1)c1ccccc1C)C(=O)CCl)OC
BDBM87276 O=C(Nc1nc2ccccc2s1)C1c2ccccc2Oc2ccccc12
BDBM87311 CC(=O)Nc1ccc(cc1)\[NH+]=c1/scc(-c2ccc(C)cc2)n1CC=C
BDBM87312 COc1cc(cc(OC)c1OC)C(=O)OCC(=O)Nc1sccc1C(N)=O
BDBM87313 Cc1nc(N2CCC(CC2)C(N)=O)c2c(csc2n1)-c1cccs1
BDBM87314 Cc1ncc(C=O)c(CNNC(=O)c2cc3CCCCc3s2)c1O
BDBM87316 [O-][N+](=O)c1cc(ccc1N1CCCCCC1)C(=O)NCCCn1ccnc1
BDBM87317 CCOc1ccc(\C=C2/SC(=S)N(CCC(O)=O)C2=O)cc1
BDBM87318 CN(C)c1ccc(\C=C\c2ccc3ccccc3n2)cc1
BDBM87281 CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(c2C)-c2ccccc2F)cc1 |(5.52,9.58,;6.14,8.18,;7.68,8.02,;5.24,6.93,;5.87,5.52,;7.4,5.36,;8.02,3.96,;7.12,2.71,;7.74,1.3,;6.84,.06,;7.47,-1.35,;9,-1.51,;6.56,-2.59,;5.02,-2.59,;4.54,-4.06,;3.08,-4.54,;5.79,-4.96,;7.04,-4.06,;8.5,-4.54,;5.79,-6.5,;7.12,-7.27,;7.12,-8.81,;5.79,-9.58,;4.46,-8.81,;4.46,-7.27,;3.12,-6.5,;5.59,2.87,;4.96,4.28,)|
BDBM87282 Brc1cncc(c1)C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
BDBM87277 COc1cc2[nH]c3c(Cl)ncnc3c2cc1OC
BDBM87278 [O-][N+](=O)c1ccc(\C=N/NC(=O)c2cncc(Br)c2)s1
BDBM87279 ClCC(=O)N(C1CCS(=O)(=O)C1)c1ccccc1
BDBM87319 N1c2ccccc2Sc2cnccc12
BDBM87320 Cc1ccc2occ(\C=N\NC(=O)[C@@H](N)Cc3ccccc3)c(=O)c2c1
BDBM87321 CN(C)S(=O)(=O)c1ccc(N2CCN(CC2)S(=O)(=O)c2ccc(F)cc2)c(Cl)c1
BDBM87322 C(N=Nc1nc2ccccc2[nH]1)c1cccc2cccnc12 |w:2.2|
BDBM87323 Cl.CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(NC(=O)CN)c4cc3Cn1c2=O
BDBM87280 CCCc1c(C)nc2ccccc2c1SCCC#N
BDBM87675 Fc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc3OCCOc3c2)o1
BDBM87283 Nc1ncnc(NCc2ccccc2)c1[N+]([O-])=O
BDBM87284 COc1cc(cc(OC)c1OC)C(=O)N\N=C(/c1ccccc1)c1ccccn1
BDBM87324 NC(=S)NN=C1CCOc2ccc(Cl)cc12 |w:4.3|
BDBM87325 CCOC(=O)CC(=O)CSc1nccc(n1)-c1cccnc1
BDBM87285 Cc1cc(C(=O)COc2cccnc2[N+]([O-])=O)c(C)n1-c1ccc(C)cc1
BDBM87286 Fc1ccccc1-c1cs\c(=N/c2cccnc2)n1CCCn1ccnc1
BDBM87287 CC(=NNC(=S)Nc1cc(ccc1Cl)S(=O)(=O)N1CCOCC1)c1ccccc1F |w:2.2|
BDBM87288 CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(c2C)-c2ccccc2)cc1
BDBM87289 CCOC(=O)C(C=Nc1ccc(NC2=NCC(C)S2)cc1)C(=O)OCC |w:7.7,t:13|
BDBM87326 CCC(=O)N1CCN(CC1)c1ccnc2cc(Cl)ccc12
BDBM87327 CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1
BDBM87328 NC(=S)NN=C1CCSc2ccc(Cl)cc12 |w:4.3|
BDBM87329 NS(=O)(=O)c1ccc(Sc2nc3ccccc3s2)c(c1)[N+]([O-])=O
BDBM87330 COc1cc(cc(OC)c1O)C1C2C(COC2=O)C(OC2OC3COC(OC3C(O)C2O)c2cccs2)c2cc3OCOc3cc12
BDBM87331 Nc1ccc(Oc2ccccc2-c2ccccc2)cc1
BDBM87332 Cc1ccc(cc1)N=Nc1ccc2ccccc2c1O |w:7.7|
BDBM87290 CN(C)c1ccc(cc1)C(=S)Nc1ccccc1
BDBM87291 COc1cc(C=NNC(N)=S)cc(Br)c1OCc1ccccc1F |w:6.6|
BDBM87333 CC(=O)N1CCN(CC1)c1ncnc2ccccc12
BDBM87334 Nc1ccc(cc1)-c1cc2ccccc2oc1=O
BDBM87335 COc1ccc(COC(=O)C2C(NC(=O)N=C2C)c2ccc(F)cc2)cc1 |c:15|
BDBM87534 OC[C@@H]1CN(Cc2ccc(cc2)-c2ccccc2)C[C@@H](O1)n1cnc2c(NC3CCC3)ncnc12
BDBM87292 Cc1cccc(NC(=O)c2cc(Cl)ccc2[N+]([O-])=O)c1
BDBM87293 [O-][N+](=O)c1ccc(\C=N/NC(=O)C2COc3ccccc3O2)o1
BDBM87294 CCOc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1OCC
BDBM87336 COc1ccc(cc1)-c1c[nH]nc1-c1ccc(OC)cc1O
BDBM87337 Cc1c(CC(=O)NCCCC(O)=O)c(=O)oc2cc3OC(C)(C)CCc3cc12
BDBM87295 COc1ccc(Nc2ccncc2[N+]([O-])=O)cc1
BDBM87296 [O-][N+](=O)c1ccc(\C=N\NC(=O)CNc2cccc(c2)[N+]([O-])=O)o1
BDBM87297 Cc1c(cnn1-c1ccccc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccn1
BDBM87298 Cc1ccc(\C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
BDBM87338 [O-][N+](=O)c1cccc2c1ccc1ncccc21
BDBM87339 COCCNC(=O)c1cc(nc2ccc(cc12)S(=O)(=O)N1CCC(C)CC1)-c1ccccn1
BDBM87340 Cc1cccc(C)c1NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C1CC1
BDBM87341 CC(C)(C)c1ccc(cc1)-c1noc(CCC(=O)Nc2cccnc2)n1
BDBM87342 CCOc1ccc(\C=C2/SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1
BDBM87343 CN(C)c1ccc(CNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1
BDBM87344 COC(=O)c1cc(c[nH]1)S(=O)(=O)NCCc1ccc(Cl)cc1
BDBM87258 CCN(c1cccc(C)c1)c1ncnc2nc[nH]c12
BDBM87259 CC(=O)c1c(C)n(OCC=C)c2ccc3nonc3c12
BDBM87299 O=C(CC1CS(=O)(=O)CC1CC(=O)Nc1ccc2OCCOc2c1)Nc1ccc2OCCOc2c1
BDBM87066 COc1ccc(\C=C2\SC(=S)N(CCC(O)=O)C2=O)cc1
BDBM91425 CN(C)c1ccc(C=c2c3cc(C)[n+](C)n3c3ccccc23)cc1
BDBM93927 [#6]-[#8]-[#6](=O)C12[#8]-[#6]C34[#6]1-[#6](-[#8]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8]-[#6]3-[#6]-[#6]1-[#6](-[#6])=[#6](-[#8])-[#6](=O)-[#6]C1([#6])[#6]4-[#6](-[#8])-[#6]2-[#8] |t:26|
BDBM93498 CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O
BDBM95468 CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc2OCCOc2c1
BDBM95469 Cc1ccc(NC(=O)CSc2nnc(o2)[C@@H]2CCCN2C(=O)OC(C)(C)C)c(C)c1
BDBM95470 CCc1ccccc1NC(=O)CSc1nnc(o1)[C@@H]1CCCN1C(=O)OC(C)(C)C
BDBM95471 COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1
BDBM95472 COc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1
BDBM95473 COC(=O)c1ccc(NC(=O)CN2CCN(CC2)c2ccc(Cl)cc2)cc1
BDBM95474 COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3OCCOc3c2)CC1
BDBM95475 CCOCC(=O)Nc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
BDBM95476 Cc1nnc2sc(nn12)-c1ccc(C)c(NC(=O)c2cccs2)c1
BDBM95477 COc1cc(cc(OC)c1OC)C(=O)Nc1ccccc1N1CCN(CC1)S(C)(=O)=O
BDBM95478 COc1ccc(cc1)N1C(NC(=O)c2c(C)cc(C)nc12)=CC(C)=O |w:21.24|
BDBM95479 Cc1nnc2sc(nn12)-c1ccc(C)c(NC(=O)c2ccco2)c1
BDBM95480 CCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2CC)cc1
BDBM95481 CCC(C)(C)n1nnnc1CN1CCC(O)(CC1)c1cccc(c1)C(F)(F)F
BDBM95482 COc1ccccc1Oc1nnnn1-c1ccc(cc1)C(N)=O
BDBM95483 CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1
BDBM95484 COc1ccc(cc1)-n1c(N)c(sc1=S)C(=O)NCc1cccnc1
BDBM95485 CCOc1ccc(OCCN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1
BDBM95486 COc1ccc(NC(=O)COC(=O)c2c(C)onc2-c2ccccc2)cc1
BDBM95487 COc1ccc(cc1OC)C1(C)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O |t:23|
BDBM95488 Cc1n[o+]n([O-])c1COc1ccc(\C=C2/NC(=S)NC2=O)cc1
BDBM95679 Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N
BDBM95680 COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
BDBM95681 O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc2OCCOc2c1
BDBM97112 S=C(NCCc1ccccc1)Nc1cccc2cnccc12
BDBM97116 CC(=O)c1ccc(cc1)N1CCN(CC1)C(=S)Nc1ccc(Oc2ccccc2)cc1
BDBM97183 OC[C@@H]1CN(Cc2ccc(cc2)-c2ccccc2)C[C@@H](O1)n1cnc2c(NC3CCCC3)ncnc12
BDBM97184 COc1ccc(CNC(=O)c2cccc3c(coc23)-c2cccnc2)cc1OC
BDBM97082 O=C(CSc1nnc(s1)-c1cccnc1)Nc1ccnc2ccccc12
BDBM97083 [O-][N+](=O)c1ccc2nc(NC(NC(=O)c3cccnc3)(C(F)(F)F)C(F)(F)F)sc2c1
BDBM97186 OC[C@H]1O[C@H](C[C@@H]1O)c1nc(cs1)C(=O)Nc1ccc(Oc2ccccc2)cc1
BDBM97191 NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
BDBM97192 Nc1nc2ccccc2cc1C(=O)NCc1ccc(cc1)-c1ccccc1
BDBM97193 Fc1ccc(CN2CCN(CC2)c2ncc(Cc3ccccc3)cn2)c(Cl)c1
BDBM97086 COc1ccc(\C=N\OCC(=O)NC(c2ccccc2)c2ccccc2)cc1OC
BDBM97126 Cn1nc(cc1C(=O)NCc1cc(F)cc2COCOc12)C(C)(C)C
BDBM97127 Cc1c(Cl)cccc1NC(=O)N1CCCN(CC1)c1nc(ns1)-c1ccccc1
BDBM97128 Cc1cccc(Cl)c1NC(=O)N1CCCN(CC1)c1nc2ccc(Cl)cc2s1
BDBM97129 Fc1ccc(NC(=S)N2CCCN(CC2)c2ccc(cn2)C(F)(F)F)c(F)c1
BDBM97156 Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
BDBM97161 COc1ccccc1-[n+]1c(C)cc(\C=C2/Sc3ccccc3N2C)cc1C |(7.39,4.67,;8.16,6.01,;9.7,6.01,;10.47,4.67,;12.01,4.67,;12.78,6.01,;12.01,7.34,;10.47,7.34,;9.7,8.67,;10.47,10.01,;12.01,10.01,;9.7,11.34,;8.16,11.34,;7.39,12.68,;5.85,12.68,;4.95,11.44,;3.49,11.91,;2.16,11.14,;.83,11.91,;.83,13.45,;2.16,14.22,;3.49,13.45,;4.95,13.92,;5.43,15.38,;7.39,10.01,;8.16,8.67,;7.39,7.34,)|
BDBM97163 CC(C)c1ccc(CN2CCN(CC2)C(=O)CSc2nnnn2C2CC2)cc1
BDBM97164 COc1ccc(CN(C)c2ccc(cc2[N+]([O-])=O)S(=O)(=O)N2CCN(C)CC2)cc1OC
BDBM97169 Cc1cc(C)c(CN2CCN(CC2)C(=O)Cn2cnc3c(OCc4ccccc4)ncnc23)c(C)c1
BDBM97170 Cc1cc(C)c(CN2CCN(CC2)C(=O)Cn2cnc3c(NCc4ccccc4)ncnc23)c(C)c1
BDBM97096 CCOc1cc(ccc1Cl)S(=O)(=O)NCc1ccncc1
BDBM97133 Cc1nc(C)c(s1)-c1csc(Nc2cc(C)ccn2)n1
BDBM97060 CCCCCCn1c(NCC)nc2n(C)c(=O)n(C)c(=O)c12
BDBM97137 Cc1nc2ccccc2n1Cc1ccccc1C
BDBM97144 Cc1oc(nc1CS(=O)CC(=O)NCCCN1CCN(Cc2ccccc2)CC1)-c1ccc(Cl)cc1
BDBM97145 COc1ccc(OC)c(CCNC(=O)Cn2nc(C)c3c(C)n(nc3c2=O)-c2ccc(C)cc2)c1
BDBM97153 COC(=O)C1CCCCN1C(=O)c1cc(COc2cccc3cnccc23)on1
BDBM97173 COc1cc2OCC3Oc4c5CC(Oc5ccc4C(=O)C3c2cc1OC)C(C)C
BDBM97068 Clc1ccc(CN(C(=O)CSc2nnc(Cn3nnc4ccccc34)o2)c2ccccc2)cc1
BDBM97069 CN(Cc1c(C)nn(C)c1C)S(=O)(=O)c1ccc2ccccc2c1
BDBM97108 COc1ccc(CCNc2ncnc3sccc23)cc1OC
BDBM97073 CC(C)c1ccc(C)cc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
BDBM97111 Cc1ccc(cc1C)-n1c(c[n+]-2c1CCc1ccccc-21)-c1cccs1
BDBM100229 CCOCCCNC(=S)N1CCN(CC1)c1nc(cs1)-c1ccc(F)cc1
BDBM100230 CCCc1ccc(cc1)C(=O)ON=C(N)c1ccccn1 |w:12.12|
BDBM100231 [H][C@@]12CCC3(C)OOC11C(CC[C@H]2C)C(C)C(OC(=O)CCC(=O)NCCCC(=O)NC(C(C)CC)C(O)=O)O[C@@]1([H])O3
BDBM100232 Cc1cc(NC2CCCC2)n2ncc(-c3ccccc3)c2n1
BDBM100260 Cc1[nH]nc(c1N=NN1CCOCC1)C(F)(F)F |w:7.8|
BDBM100196 CCCCCCn1ccc(=N)cc1
BDBM100197 CCCCn1c2CCCc2c(=N)c2CCCc12
BDBM100198 Cc1c(cnn1-c1ccccc1)C(=O)C1C(N(CCN2CCOCC2)C(=O)C1=O)c1ccco1
BDBM100199 Cc1ccc(Cn2ncc3c(ncnc23)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
BDBM100200 Clc1ccc(cc1)-n1ncc2c(NCCN3CCOCC3)ncnc12
BDBM100201 CN(CC1CCCO1)S(=O)(=O)c1ccc(cc1)C(=O)Nc1nc2cc3OCOc3cc2s1
BDBM100202 NC(=O)c1ccsc1NC(=O)COC(=O)Cc1cccc2ccccc12
BDBM100233 OC1(CCCCC1)C#Cc1ccc2c(c1)oc1ccccc1c2=O
BDBM100234 Cc1c(C)c2c(Cl)ncnc2n1Cc1ccccc1
BDBM100235 [#7]-[#6](=S)-[#7]\[#7]=[#6]-1/c2cc(-[#8]-[#6]-[#6]-[#7]-3-[#6]-[#6]-[#8]-[#6]-[#6]-3)ccc2-c2ccc(-[#8]-[#6]-[#6]-[#7]-3-[#6]-[#6]-[#8]-[#6]-[#6]-3)cc-12
BDBM100236 CCOC(=O)N1CCC(CC1)NC(=O)C1CCCN(Cc2nc(oc2C)-c2ccc(CC)cc2)C1
BDBM100237 Cc1c(sc2ncnc(N3CCN(CC3)c3ccccc3F)c12)C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
BDBM100238 CC(C(=O)NCCCc1ccccc1)n1nc(C)c2c(C)n(nc2c1=O)-c1ccc(C)cc1
BDBM100239 CC(C(=O)NCCC1=CCCCC1)n1nc(C)c2c(C)n(nc2c1=O)-c1ccc(C)cc1 |t:7|
BDBM100240 COc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(nc3c2=O)-c2ccc(C)cc2)c(OC)c1
BDBM100241 Cc1ccc(cn1)C(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
BDBM100242 CCCc1cc(=O)n2nc(sc2n1)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(OC)cc1
BDBM100243 Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)C(=O)NC1CCN(Cc2ccccc2)CC1
BDBM100244 Cn1c2ccccc2c(=O)c2cc(ccc12)C#CC1(O)CCCCC1
BDBM100245 COc1cc(NC(=O)COc2cc(O)c3C(=O)CC(C)(C)Oc3c2)cc(OC)c1OC
BDBM100246 C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(cc2)-n2cncn2)on1
BDBM100247 COc1ccc(NC(=O)COc2ccc(cc2)N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
BDBM100248 Clc1ccc(cc1S(=O)(=O)N1CCc2ccccc12)C(=O)Nc1ccncc1
BDBM100249 COc1cccc(CN(C)C(=O)c2ccc(OCC(=O)Nc3cccc(c3)C(F)(F)F)c(OC)c2)c1
BDBM100250 COc1ccc(cc1OC)-c1csc(NC(=O)C2CCN(CC2)c2ncnc3sc(C)c(C)c23)n1
BDBM100251 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3C2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12
BDBM100252 Cc1nn(C)c(C)c1NC(=O)COc1ccc(Cl)cc1Br
BDBM100253 Clc1ccc(cc1S(=O)(=O)N1CCc2ccccc12)C(=O)NCC(N1CCCC1)c1ccco1
BDBM100254 COC(=O)C1=C(C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1)c1ccc(c(F)c1)-c1ccccc1 |t:4,TLB:2:4:11:8.9|
BDBM100255 Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2N(CCc2c1)S(=O)(=O)c1ccccc1
BDBM100256 Cn1c2nc(CCCCCCCCc3nc4ccccc4[nH]3)[nH]c2c(=O)n(C)c1=O
BDBM100257 [H]C12CC3OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC4(CCC5(C)OC5C4O1)C3(C)C21CO1 |TLB:30:31:35:3.2,25:24:35:3.2,23:24:35:3.2,THB:37:35:32.24.31:3.2,36:35:32.24.31:3.2,4:3:35:32.24.31|
BDBM100258 C[C@H](NC(C)=O)c1nc2ccccc2n1CCCN1CCN(CC1)c1nc(cs1)-c1ccc(C)cc1
BDBM100259 Oc1c(ccccc1=O)C(=O)\C=C\c1ccc(cc1)[N+]([O-])=O
BDBM100204 Cc1nnsc1NC(=O)OCc1ccc(cc1)C(C)(C)C
BDBM100205 COc1ccc(Cl)cc1Nc1nc(cs1)-c1sc(NC(=O)C(C)(C)C)nc1C
BDBM100206 Cc1nc2ccccn2c1-c1csc(Nc2cccc(C)c2)n1
BDBM100207 Cc1cc(\C=C2\SC(=S)N(C2=O)c2cccc(Cl)c2)c(C)n1-c1cccnc1
BDBM100208 Cc1nc2CCCCc2cc1C(=O)C=Cc1ccc(Br)cc1 |w:13.14|
BDBM100209 CCOc1ccc(cc1)-n1c(c[n+]2CCCCCc12)-c1ccccc1
BDBM100210 Cc1ccc(cc1)-c1cc2cccc[n+]2cc1-c1ccc(C)cc1
BDBM100203 [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-1=[#7]\[#6](-c2ccccc-12)=[#7+](/[#6]-[#6])-[#6]-[#6] |t:5|
BDBM100261 [H]C12CC3OC(=O)C=CC=CC(=O)OCCC(C)C(OC(C)=O)C(=O)OCC4(CCC5(C)OC5C4O1)C3(C)C21CO1 |TLB:33:34:38:3.2,28:27:38:3.2,26:27:38:3.2,THB:40:38:35.27.34:3.2,4:3:38:35.27.34,39:38:35.27.34:3.2|
BDBM100262 CCc1c(nnn1CCC1COCCO1)-c1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)c(CC)c1
BDBM100263 COc1ccccc1-c1cc2nc(cc(N3CCN(CC3)C(=O)c3ccco3)n2n1)-c1ccccc1
BDBM100264 CC1(C)CC(=O)C=C(C1=O)c1ccc(cc1)-c1cnc2ccccc2c1 |c:6|
BDBM100265 CC(C)c1ccc(CNC(=O)c2sc(=O)n(Cc3ccc(cc3)S(=O)(=O)N(C)C)c2C)cc1
BDBM100266 CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
BDBM100267 COc1ccc(NC(=O)C2Cc3c(O2)nccc3-c2ccc3OCOc3c2)cc1OC
BDBM100268 OC[C@@H]1CN(Cc2ccc(cc2)-c2ccccc2)C[C@@H](O1)n1cnc2c(NCc3ccc(F)cc3)ncnc12
BDBM100269 CC(C)CNc1ncnc2n(cnc12)[C@H]1CN(Cc2ccc(cc2)-c2ccccc2)C[C@@H](CO)O1
BDBM100270 OC[C@@H]1CN(Cc2ccc(cc2)-c2ccccc2)C[C@@H](O1)n1cnc2c(NCc3ccncc3)ncnc12
BDBM100271 COc1ccc(cc1)-n1nnnc1C(N1CCC(CC1)n1c2ccccc2[nH]c1=O)c1cc2ccccc2o1
BDBM100272 CCNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(s1)-n1cc(nn1)-c1ccccc1
BDBM100274 O=C(C1CCN(CC1)c1ncnc2sccc12)c1ccccc1
BDBM100275 COc1ccc(cc1)C(=O)C1CCN(CC1)c1ncnc2sccc12
BDBM100276 O=C(C1CCN(CC1)c1ncnc2sccc12)c1cccs1
BDBM100277 C(Nc1nc(nc2n(cnc12)-c1ccsc1)N1CCOCC1)c1nc2cc3ccccc3cc2[nH]1
BDBM100211 Clc1c(sc2ccccc12)-c1nnc(SCC#N)o1
BDBM100212 [#6]-[#6]-[#6]\[#7+](-[#6]-[#6]-[#6])=[#6]-1/[#6]C([#6])([#6])[#6]-[#6](=[#6]-1)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1 |c:13|
BDBM100273 Cc1cc(C)c(O)c(c1)C(=O)CC1CC(=O)NC(=O)C1
BDBM100213 Cc1ccc(cc1)-c1csc(NC(=O)C2CCN(CC2)S(=O)(=O)c2cccs2)n1
BDBM100214 CCN(CC)S(=O)(=O)c1ccc(\C=C\C(=O)Nc2ccc(Br)cc2F)cc1
BDBM100215 CCC(O)C1CCN(CC1)C(=O)c1cc(COc2ccc3ncccc3c2)on1
BDBM100216 O=C1N(C[C@@H]2C[C@H](N3CCC[C@@]123)c1cc2ccccc2o1)c1ccccc1
BDBM100217 N=c1ccn(CC(=O)c2ccc(cc2)-c2ccccc2)cc1
BDBM100218 COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(Cl)nc3)c2)cc1
BDBM100219 O=C(NC1CCCCCCC1)c1cc(COc2ccc3ncccc3c2)on1
BDBM100220 CCC1CCCCN1C(=O)c1cc(COc2ccc3ncccc3c2)on1
BDBM100221 O=C(NCCc1cn2ccccc2n1)c1cc(COc2ccc3ncccc3c2)on1
BDBM100222 CC(C)CCc1noc(CN(Cc2c(C)nn(C)c2C)C(C)C)n1
BDBM100224 CSc1ccc(CN2CCN(Cc3ccc(cc3)[N+]([O-])=O)CC2)cc1
BDBM100225 [H]C12CC3([H])C4C1CC1C2C3([H])C(\C(C)=N\NC(N)=S)C41[H] |TLB:6:5:9.8:12,1:9:5.3:12,7:8:5.3:12,2:3:9.8:12|
BDBM100278 Clc1ccc(Cl)c(SCC(=O)NN=Cc2ccc[nH]2)c1 |w:12.11|
BDBM100223 Cc1ccc(c(C)c1C)S(=O)(=O)NCc1ccncc1
BDBM100226 [#6]C1([#6])[#6]-[#6](=[#6]\[#6](-[#6]1)=[#7+]-1/[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1 |c:4|
BDBM100227 NC(=O)C1CC2(C[C+]([N-]O2)c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)CN1C(=O)Cc1ccc(cc1)[N+]([O-])=O
BDBM100228 CCOC(=O)c1cnc(nc1NC1CCCC1)-n1nc(C)cc1C
BDBM50014872 CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12 |r|
BDBM50080528 C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1 |r|
BDBM50127140 COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 |r|
BDBM50224397 COc1ccc(cc1)-n1cnc2c(sc3nccc(N(C)C)c23)c1=O
BDBM50257650 Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1
BDBM50350406 CC(C)C(NC(C)=O)c1cc(Cl)c2cccnc2c1O
BDBM67818 ClCC(=O)Nc1cccc(c1)-c1cnc2ccccc2n1
BDBM18050 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|