BindingDB logo
myBDB logout

287 SMILES Strings for DNA polymerase beta

Compound NameSMILES String
BDBM20192 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C |t:9|
BDBM23417 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|
BDBM23208 [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C
BDBM33390 COc1cc(O)c2c(c1)c1cc(OCc3ccccc3)c(OCc3ccccc3)cc1oc2=O
BDBM33389 CC12CC(=O)C(=O)C=C1c1cccc(O)c1C(=O)O2 |c:7|
BDBM33391 COc1cc(O)c2c(c1)c1cc(O)c(O)cc1oc2=O
BDBM33392 COc1cc(O)c2C(=O)OC3(C)C=CC(=O)C=C3c2c1 |c:12,16|
BDBM33393 CC12OC(=O)c3c(O)cccc3C1=CC(=O)C=C2 |c:14,18|
BDBM33384 COc1cc(O)c2C(=O)OC3(C)CC(=O)C(=O)C=C3c2c1 |c:17|
BDBM33386 CCCOc1cc(O)c2C(=O)OC3(C)CC(=O)C(=O)C=C3c2c1 |c:19|
BDBM33387 CCCCCCOc1cc(O)c2C(=O)OC3(C)CC(=O)C(=O)C=C3c2c1 |c:22|
BDBM33388 CCCCCCCCCCCCOc1cc(O)c2C(=O)OC3(C)CC(=O)C(=O)C=C3c2c1 |c:28|
BDBM33385 CC12CC(=O)C(=O)C=C1c1cc(O)cc(O)c1C(=O)O2 |c:7|
BDBM38549 OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O
BDBM50109029 [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC12
BDBM50109031 [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCNC(=O)CCCCC1SCC2NC(=O)NC12
BDBM50109032 [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC12
BDBM50109030 [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
BDBM104067 Cc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2[N+]([O-])=O)cc1 |w:10.9,c:14|
BDBM104068 [O-][N+](=O)c1cc(C=C2SC(S)=NC2=O)ccc1SC1CCCCC1 |w:6.5,c:10|
BDBM104069 Cc1ccc(Sc2ccc(C=C3SC(O)=NC3=O)cc2[N+]([O-])=O)cc1 |w:10.9,c:14|
BDBM104074 Cc1ccc(Sc2ccc(cc2[N+]([O-])=O)C(=C)c2sc(S)nc2O)cc1
BDBM104077 Cc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2)cc1 |w:10.9,c:14|
BDBM104078 Cc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2F)cc1 |w:10.9,c:14|
BDBM104079 Cc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2Cl)cc1 |w:10.9,c:14|
BDBM104080 Cc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2Br)cc1 |w:10.9,c:14|
BDBM104081 Cc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2C(F)(F)F)cc1 |w:10.9,c:14|
BDBM104083 CCc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2[N+]([O-])=O)cc1 |w:11.10,c:15|
BDBM104084 [O-][N+](=O)c1cc(C=C2SC(S)=NC2=O)ccc1Sc1ccc(cc1)C(F)(F)F |w:6.5,c:10|
BDBM104085 [O-][N+](=O)c1cc(C=C2SC(S)=NC2=O)ccc1Sc1ccc(OC(F)(F)F)cc1 |w:6.5,c:10|
BDBM104086 Cc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2[N+]([O-])=O)cc1F |w:10.9,c:14|
BDBM104087 [O-][N+](=O)c1cc(C=C2SC(S)=NC2=O)ccc1Sc1c(F)c(F)c(c(F)c1F)C(F)(F)F |w:6.5,c:10|
BDBM104088 Cc1cccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2[N+]([O-])=O)c1 |w:11.10,c:15|
BDBM104089 Cc1ccccc1Sc1ccc(C=C2SC(S)=NC2=O)cc1[N+]([O-])=O |w:12.12,c:17|
BDBM104090 Cc1cc(C)cc(Sc2ccc(C=C3SC(S)=NC3=O)cc2[N+]([O-])=O)c1 |w:12.11,c:16|
BDBM104091 [O-][N+](=O)c1cc(C=C2SC(S)=NC2=O)ccc1Sc1ccc2ccccc2c1 |w:6.5,c:10|
BDBM104092 [O-][N+](=O)c1cc(C=C2SC(S)=NC2=O)ccc1SC1CCCC1 |w:6.5,c:10|
BDBM104093 Cc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)cc2Br)cc1F |w:10.9,c:14|
BDBM104094 Cc1ccccc1Sc1ccc(C=C2SC(S)=NC2=O)cc1 |w:12.12,c:17|
BDBM104095 Cc1ccccc1Sc1ccc(C=C2SC(S)=NC2=O)cc1F |w:12.12,c:17|
BDBM104096 Cc1ccccc1Sc1ccc(C=C2SC(S)=NC2=O)cc1C(F)(F)F |w:12.12,c:17|
BDBM104097 Cc1ccc(Sc2ccc(C=C3SC(S)=NC3=O)c(Sc3ccc(C)cc3)c2)cc1 |w:10.9,c:14|
BDBM104098 Cc1ccc(Sc2sc(C=C3SC(S)=NC3=O)cc2Br)cc1 |w:9.8,c:13|
BDBM50002662 CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12 |r,c:20|
BDBM50002692 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
BDBM50027109 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\OC(c4ccccc4)c4ccccc4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:40,t:3,42|
BDBM50027110 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(C=O)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:24,t:3,26|
BDBM50027111 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\N4CCN(N)CC4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:32,t:3,34|
BDBM50027112 [#6]-[#8]-[#6]-1\[#6]=[#6]\[#8]C2([#6])[#8]-c3c(-[#6]2=O)c2cc(-[#6]-[#7]\[#7]=[#6]-4\[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-4)c(-[#7]-[#6](=O)-[#6](-[#6])=[#6]-[#6]=[#6]-[#6](-[#6])-[#6](-[#8])-[#6](-[#6])-[#6](-[#8])-[#6](-[#6])-[#6](-[#8]-[#6](-[#6])=O)-[#6]-1-[#6])c(-[#8])c2c(-[#8])c3-[#6] |w:40.42,42.44,t:3|
BDBM50027113 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\OCCCc4ccccc4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:35,t:3,37|
BDBM50027114 CCCCCN(CCCCC)\N=C\c1cc2c3C(=O)C4(C)Oc3c(C)c(O)c2c(O)c1NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)\C=C\O4 |c:38,t:40,62|
BDBM50027115 CCCN(CCC)\N=C\c1cc2c3C(=O)C4(C)Oc3c(C)c(O)c2c(O)c1NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)\C=C\O4 |c:34,t:36,58|
BDBM50027116 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\N4CCCC4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:30,t:3,32|
BDBM50027117 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(O)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:23,t:3,25|
BDBM50027118 CCN(CC)Cc1cc2c3C(=O)C4(C)Oc3c(C)c(O)c2c(O)c1NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)\C=C\O4 |c:31,t:33,55|
BDBM50027119 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:32,t:3,34|
BDBM50027120 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\N4CCCCCCCCCCCCCCC4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:41,t:3,43|
BDBM50027121 CCCCCCCCN(CCCCCCCC)\N=C\c1cc2c3C(=O)C4(C)Oc3c(C)c(O)c2c(O)c1NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)\C=C\O4 |c:44,t:46,68|
BDBM50027122 COC1\C=C\OC2(C)Oc3c(C2=O)c2ccc(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:22,t:3,24|
BDBM50027123 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\N4C(C)CN(Cc5ccccc5)CC4C)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:41,t:3,43|
BDBM50027124 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\N4CCCCCCCCCC4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:36,t:3,38|
BDBM50027125 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\N4C(C)CN(Cc5ccc(cc5)C#N)CC4C)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:43,t:3,45|
BDBM50027126 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\N4CCCCCCCCCCCC4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:38,t:3,40|
BDBM50027127 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(CN4CCNCC4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:30,t:3,32|
BDBM50027128 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc([CH-]\N=[NH+]\c4ccc(cc4[N+]([O-])=O)[N+]([O-])=O)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:38,t:3,40|
BDBM50027129 COC1\C=C\OC2(C)Oc3c(C2=O)c2cc(\C=N\N4CCN(Cc5cccc(OC)c5)CC4)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:41,t:3,43|
BDBM50027130 CCCCCCCCO\N=C\c1cc2c3C(=O)C4(C)Oc3c(C)c(O)c2c(O)c1NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)\C=C\O4 |c:36,t:38,60|
BDBM50079577 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@H]2C1)C(O)=O |c:10|
BDBM50090910 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
BDBM50143526 CCCCCCCCCCCCCCCC[C@]1(O)C=CC(=O)[C@H]1C(=O)OC |c:18|
BDBM50150371 COC(=O)N(CC(O)=O)C(=O)c1c(Cl)ccc2c(c(OC)ccc12)C(F)(F)F
BDBM50148911 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
BDBM50153106 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O |t:14|
BDBM50153107 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
BDBM50153108 CC[C@H](\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(O)CO)C(C)C |t:13|
BDBM50153109 CC[C@H](\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C |t:13|
BDBM50153110 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCCO
BDBM50153111 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O
BDBM50153112 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(O)CO |t:14|
BDBM50153113 CC[C@H](\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O)C(C)C |t:13|
BDBM50153114 CC[C@H](\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCCO)C(C)C |t:13|
BDBM50153115 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(O)CO
BDBM50153117 C[C@@H](CCC(O)=O)[C@H]1CCC2C3CC[C@]4(C)CC(O)CC[C@]4(C)C3CC[C@]12C
BDBM50153118 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCCO |t:14|
BDBM50157725 CCCC1(CC(O)=O)OCCc2c1[nH]c1c(Cl)ccc(CC)c21
BDBM50164644 Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 |r|
BDBM50164648 Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
BDBM50181559 Oc1c(C2=Nc3ccccc3S(=O)(=O)N2)c(=O)n(CCC2CC2)c2ccc(F)cc12 |t:3|
BDBM50181922 OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2cccc(F)c2)c2cccc(F)c2)cc1
BDBM50181923 OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2ccccc2)c2ccccc2)cc1
BDBM50181926 CN(C)C(=O)c1ccc(cc1)C(Oc1ccc(-c2nc3cc(ccc3n2C2CCCCC2)C(O)=O)c(F)c1)c1ccc(cc1)C(=O)N(C)C
BDBM50181927 OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2ccc(F)cc2)c2ccc(F)cc2)cc1F
BDBM50181929 Cc1ccc(cc1)C(Oc1ccc(cc1)-c1nc2cc(ccc2n1C1CCCCC1)C(O)=O)c1ccc(C)cc1
BDBM50181932 OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
BDBM50181933 OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
BDBM50181935 OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2cccnc2)c2cccnc2)cc1F
BDBM50181938 OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2ccccc2)c2cccnc2)cc1F
BDBM50181941 OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OC(c2ccccc2)c2ccccc2)cc1F
BDBM50184748 CCCCCCCCCCCCCCCCCC(=O)C=C1[C@H](O)[C@H]([C@H](CC)N1CCc1ccccc1)C(=O)OC |w:19.18|
BDBM50184749 CCCCCCCCCCCCC(=O)C=C1[C@H](O)[C@H]([C@H](CC)N1Cc1ccccc1)C(=O)OC |w:14.13|
BDBM50184750 CCCCCCCCCCCCCCCCCC(=O)C=C1[C@H](O)[C@H]([C@@H](N1CCc1ccccc1)c1ccccc1)C(=O)OC |w:19.18|
BDBM50184751 CCCCCCCCCCCCC(=O)C=C1[C@H](O)[C@H]([C@H](CC)N1CCc1ccccc1)C(=O)OC |w:14.13|
BDBM50184752 CCCCCCCCCCCCCCCCC1=C(C(=O)OC(C)C)C(=O)[C@H]2[C@@H]1[C@@H](C(=O)OC(C)C)C(CCCCCCCCCCCCCCCC)=C[C@@H]2C(O)=O |c:16,52|
BDBM50184753 CCCCCCCCCCCCCCCCC1=C[C@@H]([C@@H]2[C@H]([C@H]1C(=O)OC)[C@@]1(CCCCCCCCCCCCCCCC)C[C@@]1(C(=O)OC)C2=O)C(=O)OC |t:16|
BDBM50184754 CCCCCCCCCCCCCCCCC(=O)C=CC(=O)CC(=O)OC |w:18.17|
BDBM50184755 CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)[C@H]2[C@@H]1[C@@H](C(=O)OC)C(CCCCCCCCCCCCCCCC)=C[C@@H]2C(O)=O |c:16,48|
BDBM50184756 CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)[C@H]2[C@@H]1[C@H](C(=O)OC)C(CCCCCCCCCCCCCCCC)=C[C@@H]2C(=O)OCC |c:16,48|
BDBM50184757 CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)[C@H]2[C@@H]1[C@@H](C(=O)OC)C(CCCCCCCCCCCCCCCC)=C[C@@H]2C(=O)OCC |c:16,48|
BDBM50184758 CCCCCCCCCCCCC1=C(C(=O)OC)C(=O)[C@H]2[C@@H]1[C@@H](C(=O)OC)C(CCCCCCCCCCCC)=C[C@@H]2C(O)=O |c:12,40|
BDBM50184759 CCCCCCCCCCCCC(=O)C=C1[C@H](O)[C@H]([C@@H](N1CCc1c[nH]c2ccccc12)c1ccccc1)C(=O)OC |w:14.13|
BDBM50184760 CCCCCCCCCCCCC(=O)C=C1[C@@H](O)[C@H]([C@H](CC)N1Cc1ccccc1)C(=O)OC |w:14.13|
BDBM50184761 CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C(=O)[C@H]2[C@@H]1[C@@H](C(=O)OC)C(CCCCCCCCCCCCCCCC)=C[C@@H]2C(=O)NCCc1ccccc1 |c:16,48|
BDBM50184762 CCCCCCCCCCCCCCCC[C@]1(O)C=C[C@H](O)[C@H]1C(=O)OC |c:18|
BDBM50184763 CCC1=C(C(=O)OC)C(=O)[C@H]2[C@@H]1[C@@H](C(=O)OC)C(CC)=C[C@@H]2C(O)=O |c:2,20|
BDBM50187225 Cc1cc(c(N)cc1Cl)S(=O)(=O)N1CCC[C@H]1C(O)=O
BDBM50191511 OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OCc2cc(ccc2-c2ccc(Cl)cc2)N2CCCC2=O)cc1F
BDBM50203241 Oc1cc(O)cc(CCCCCCCCCCCCCCc2cc(O)cc(O)c2)c1
BDBM50205415 Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
BDBM50208245 COc1cc(O)c2c(c1)oc(C)c(CO)c2=O
BDBM50208246 CC1Cc2c(C=O)ccc(O)c2C(=O)O1 |w:1.0|
BDBM50208247 COc1cccc2C(O)CCC(=O)c12
BDBM50208248 COc1cccc2C(O)CCC(O)c12 |w:11.11,7.7|
BDBM50208249 CC1Cc2cccc(O)c2C(=O)O1
BDBM50208250 COc1cccc2CC(C)OC(=O)c12 |w:8.8|
BDBM50208251 COc1ccc(C)c2CC(C)OC(=O)c12 |w:9.9|
BDBM50218197 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |r,t:13|
BDBM50222205 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
BDBM50240866 COC1=CC(=O)C(=O)C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCCC3=C)C1=O |r,t:2|
BDBM50237597 Oc1ccc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2c1
BDBM50250426 CCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H]2C[C@H](Oc3cc(O)ccc23)c2ccc(O)cc2)c1O |r|
BDBM50250427 Oc1ccc(cc1)[C@@H]1C[C@H](c2ccc(O)cc2O1)c1c(O)cc(O)c(C(=O)CCCCCCCCc2ccccc2)c1O |r|
BDBM50253100 Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)CP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1 |r|
BDBM50250305 C[C@@H](CC[C@@H]1[C@H]2CC[C@H](OC(=O)\C=C\c3ccc(O)cc3)C(C)(C)[C@@H]2CC=C1C)CC(O)=O |r,c:28|
BDBM50250348 CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)[C@@]2(C)CCC1=O |r,t:10|
BDBM50250349 CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O |r,t:18|
BDBM50250352 CC(=C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]23C)C(O)=O)[C@@]1(C)CCC(O)=O |r,t:10|
BDBM50250356 CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@H]1C(O)=O |r|
BDBM50250360 C[C@]12CC[C@](C)(C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC\C(=N\OCc5ccccc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O |r,t:9|
BDBM50250361 CO\N=C1\CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C |r,t:16|
BDBM50250362 CC1(C)C(CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)N=O |r,t:17|
BDBM50250720 CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3([C@H](C[C@@]12C)OC(C)=O)C(O)=O)OC(C)=O |r,t:21|
BDBM50251277 COc1cc(C)c(C(=O)O[C@H]2CC3=C(COC(\C=C\CO)=C3)C(=O)[C@@]2(C)O)c(O)c1 |r,c:20,t:12|
BDBM50251278 COc1cc(C)c(C(=O)O[C@@]2(C)[C@@H](O)CC3=C(COC(\C=C\CO)=C3)C2=O)c(O)c1 |r,c:23,t:15|
BDBM50257635 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C |r,t:13|
BDBM50242088 COC1=C[C@]2(CC=C)[C@H](C)[C@@H](c3ccc4OCOc4c3)[C@](O)([C@@H]2O)C1=O |r,t:2,TLB:23:22:10.8:3.24.2|
BDBM50242089 C[C@@H]1[C@@H](c2ccc3OCOc3c2)[C@]2(O)[C@H](O)[C@]1(CC=C)CC(=O)C2=O |r,TLB:15:14:2.1:20.23.21|
BDBM50241570 C[C@@H](CC\C=C(/C)C(O)=O)[C@]1(C)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C |r,t:16|
BDBM50242090 COc1cc(OC)c(CC=C)c2OCOc12
BDBM50242091 COc1cc2OCOc2c(OC)c1\C=C\CO
BDBM50242092 CO[C@H]1C[C@@]2(CC=C)[C@@H](C)[C@H](c3ccc4OCOc4c3)[C@](OC)([C@@H]2O)[C@@H]1O |r,TLB:24:23:10.8:3.25.2|
BDBM50242093 CO[C@@]12[C@H](O)[C@@](CC=C)(CC(=O)[C@H]1O)[C@@H](C)[C@@H]2c1ccc2OCOc2c1 |r,THB:4:3:16.14:9.12.10|
BDBM50241610 Oc1cc(O)cc(CCCCCCCCC\C=C/CCCc2cc(O)cc(O)c2)c1
BDBM50241611 Oc1cc(O)cc(CCCCCC\C=C/CCCCCCc2cc(O)cc(O)c2)c1
BDBM50241922 Nc1ccn([C@H]2CC[C@@H](COP([O-])(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)n1 |r|
BDBM50241923 [#6]-[#6](-[#6])-[#6]-[#6](=O)-[#6]-1-[#6](=O)-[#8]-[#6]2=[#6](-[#6](-[#6]-[#6](-[#8])=O)-c3ccccc3)C([#6])([#6])[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6]C2([#6]\[#6]=[#6](\[#6])-[#6])[#6]-1=O |c:10|
BDBM50241924 [#6]-[#6]-[#6](-[#6])-[#6](=O)-[#6]-1-[#6](=O)-[#8]-[#6]2=[#6](-[#6](-[#6]-[#6](-[#8])=O)-c3ccccc3)C([#6])([#6])[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6]C2([#6]\[#6]=[#6](\[#6])-[#6])[#6]-1=O |c:10|
BDBM50242103 COC1=C[C@]2(CC=C)[C@H](C)[C@@H](c3ccc4OCOc4c3)[C@](OC)([C@@H]2O)C1=O |r,t:2,TLB:24:23:10.8:3.25.2|
BDBM50242104 CO[C@@]12[C@H](O)[C@](CC=C)(CC(=O)C1=O)[C@H](C)[C@H]2c1ccc2OCOc2c1 |r,THB:4:3:16.14:9.12.10|
BDBM50242105 CO[C@@H]1C[C@]2(CC=C)[C@H](C)[C@H](OC2=C(OC)C1=O)c1ccc2OCOc2c1 |r,t:13|
BDBM50241929 [#6]-[#6]-[#6]-[#6](-[#6]-[#6](-[#8])=O)-[#6]1=[#6]2-[#8]-[#6](=O)-[#6](-[#6](=O)-[#6]-[#6](-[#6])-[#6])-[#6](=O)C2([#6]\[#6]=[#6](\[#6])-[#6])[#6]-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])C1([#6])[#6] |c:8|
BDBM50241930 [#6]-[#6]-[#6]-[#6](-[#6]-[#6](-[#8])=O)-[#6]1=[#6]2-[#8]-[#6](=O)-[#6](-[#6](=O)-[#6](-[#6])-[#6]-[#6])-[#6](=O)C2([#6]\[#6]=[#6](\[#6])-[#6])[#6]-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])C1([#6])[#6] |c:8|
BDBM50242106 COc1c2OCOc2cc(CC=C)c1OC
BDBM50242107 COc1cc2OCOc2c(OC)c1CC=C
BDBM50242108 COc1c2OCOc2cc(\C=C\CO)c1OC
BDBM50242129 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
BDBM50242135 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)\C=C\c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
BDBM50241949 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O
BDBM50260393 C[C@@H](CC\C=C(/C)[C@H]1CC[C@@H](CC1)C(O)=O)C(O)=O |r,wU:10.13,wD:7.6,1.0,(12.74,2.11,;12.74,.57,;11.4,-.19,;10.07,.58,;8.73,-.19,;7.4,.59,;7.41,2.13,;6.06,-.18,;4.74,.6,;3.41,-.18,;3.41,-1.72,;4.74,-2.48,;6.06,-1.72,;2.07,-2.49,;.74,-1.73,;2.07,-4.03,;14.07,-.2,;14.06,-1.74,;15.4,.56,)|
BDBM50259781 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1=C)C(O)=O |r,c:9|
BDBM50259782 CC1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CCC1=C)C(O)=O |r,c:1|
BDBM50259786 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)\C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
BDBM50259787 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)\C=C\c6ccccc6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
BDBM50260079 C[C@]12CC[C@H]([C@@H]1[C@H]1C[C@@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=C)COC(=O)c1ccc(O)cc1 |r|
BDBM50253141 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)CP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O |r|
BDBM50253142 Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)CP([O-])(=O)OP([O-])([O-])=O)O1 |r|
BDBM50269808 Oc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O
BDBM50293303 OC(=O)c1cc(O)c(O)c(OC(=O)c2ccc(O)c(O)c2O)c1
BDBM50292362 C[C@@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@H]1C)-c1ccccc1 |r,c:5|
BDBM50292441 CC1(C)CC[C@@]2(CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1)OC(=O)c1ccc(O)cc1)C(O)=O |r,t:7|
BDBM50300193 OC(=O)c1ccccc1NS(=O)(=O)c1cccc(c1)-c1cnn(Cc2ccccc2)c1
BDBM50300194 OC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc(c1)-c1cnn(Cc2ccccc2)c1
BDBM50300195 OC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc(c1)-c1cnn(Cc2ccc3ccccc3c2)c1
BDBM50333129 C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
BDBM50335553 Nc1nc2n(CCOCP(O)(=O)OP(O)(O)=O)cnc2c(=O)[nH]1
BDBM50335554 Nc1nc2n(CCOCP(O)(=O)OP(O)(=O)OP(O)(O)=O)cnc2c(=O)[nH]1
BDBM50335555 Nc1nc(NC2CC2)c2ncn(CCOCP(O)(=O)OP(O)(O)=O)c2n1
BDBM50335556 Nc1nc(NC2CC2)c2ncn(CCOCP(O)(=O)OP(O)(=O)OP(O)(O)=O)c2n1
BDBM50336502 CC(=O)N1C(C2C(=O)CC(C)(C)CC2=Nc2ccccc12)c1ccc(Cl)cc1Cl |c:14|
BDBM50336503 COc1ccc(cc1OCc1ccccc1)C1C2C(=O)CC(C)(C)CC2=Nc2ccccc2N1C(C)=O |c:28|
BDBM50346601 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
BDBM50356642 CCCCCCCCCCCC(=O)Oc1cccc2C(=O)C=CC(=O)c12 |c:21|
BDBM50356643 CCCCCCCC\C=C/CCCCCCCC(=O)Oc1cccc2C(=O)C=CC(=O)c12 |c:27|
BDBM50376364 CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |r,t:13|
BDBM50375300 COc1cc2c(C(=O)OC22C(C)CC(=O)C2=O)c(O)c1
BDBM50375301 COc1cc(O)c2c(c1)c1C(C)CC(=O)c1oc2=O
BDBM50377969 Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO[P@](O)(=O)C[P@@](O)(=O)OP(O)(O)=O)O1 |r|
BDBM50379292 C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
BDBM50379293 C\C=C\C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1 |r,t:3,5|
BDBM50379294 Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(\C=C\CO)=CC2=CC(=O)[C@@]1(C)O |r,c:21,24|
BDBM50370476 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
BDBM50408425 Nc1ccn([C@@H]2C[C@@H](F)[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)n1 |r|
BDBM50408426 Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
BDBM50408427 Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N |r|
BDBM50408428 OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H](C[C@H]1F)n1ccc(=O)[nH]c1=O |r|
BDBM50412092 COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1 |r,wU:24.26,26.29,31.34,wD:29.32,33.37,(-10.05,.93,;-10.05,-.61,;-8.72,-1.38,;-8.72,-2.93,;-7.38,-3.7,;-7.38,-5.24,;-6.05,-2.93,;-6.05,-1.38,;-7.39,-.61,;-4.72,-.6,;-3.38,-1.38,;-2.05,-.61,;-2.06,.93,;-.72,-1.38,;-.72,-2.92,;-2.05,-3.69,;-2.05,-5.23,;-3.38,-2.92,;-4.72,-3.7,;-4.72,-5.24,;.62,-3.69,;.61,-5.23,;-.72,-6,;1.94,-6,;1.94,-7.53,;.6,-8.3,;.6,-9.84,;-.74,-10.6,;-2.07,-9.83,;1.93,-10.61,;1.93,-12.15,;3.27,-9.84,;4.6,-10.62,;3.28,-8.3,;4.61,-7.53,;3.28,-5.23,;4.62,-5.99,;3.26,-3.68,;1.94,-2.92,;1.93,-1.39,;3.26,-.63,;4.58,-1.39,;4.58,-2.92,;5.91,-3.69,;3.26,.9,;4.59,1.67,;4.59,3.21,;3.26,3.98,;3.26,5.52,;1.92,3.21,;.58,3.97,;1.93,1.67,)|
BDBM50442207 CCOC(=O)C(=O)CC(=O)C=Cc1cc(cn1Cc1ccc(F)cc1)C(=O)c1ccccc1 |w:11.11|
BDBM50442208 CCOC(=O)C(=O)CC(=O)C=Cc1cc(cn1Cc1ccccc1)C(=O)c1ccccc1 |w:11.11|
BDBM50442209 CCOC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccc(cc1)C#N |w:11.11|
BDBM50442210 CCOC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1cccc(F)c1 |w:11.11|
BDBM50442211 CCOC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccc(F)cc1 |w:11.11|
BDBM50442212 CCOC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccccc1F |w:11.11|
BDBM50442213 OC(=O)C(=O)CC(=O)C=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12 |w:9.9|
BDBM50442214 CN(C)C(=O)Cn1cc(C=CC(=O)CC(=O)C(O)=O)c2ccccc12 |w:9.8|
BDBM50442215 OC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(O)cc2)c2ccccc12 |w:9.9|
BDBM50442216 COc1ccc(Cn2cc(C=CC(=O)CC(=O)C(O)=O)c3ccccc23)cc1 |w:10.9|
BDBM50442217 OC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(cc2)C#N)c2ccccc12 |w:9.9|
BDBM50442218 OC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 |w:9.9|
BDBM50442219 OC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 |w:9.9|
BDBM50442220 OC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccccc2)c2ccccc12 |w:9.9|
BDBM50442221 OC(=O)C(=O)CC(=O)C=Cc1cn(-c2ccc(Cl)cc2)c2ccccc12 |w:9.9|
BDBM50442222 OC(=O)C(=O)CC(=O)C=Cc1cn(-c2ccc(O)cc2)c2ccccc12 |w:9.9|
BDBM50442223 OC(=O)C(=O)CC(=O)C=Cc1cn(-c2ccccc2)c2ccccc12 |w:9.9|
BDBM50442224 CC(=C)Cn1cc(C=CC(=O)CC(=O)C(O)=O)c2ccccc12 |w:7.6|
BDBM50442225 [#6]\[#6](-[#6])=[#6]\n1cc(-[#6]=[#6]-[#6](=O)-[#6]-[#6](=O)-[#6](-[#8])=O)c2ccccc12 |w:7.6|
BDBM50442226 C\C=C\Cn1cc(C=CC(=O)CC(=O)C(O)=O)c2ccccc12 |w:7.6|
BDBM50442227 C\C=C\n1cc(C=CC(=O)CC(=O)C(O)=O)c2ccccc12 |w:6.5|
BDBM50442228 CC(C)CCn1cc(C=CC(=O)CC(=O)C(O)=O)c2ccccc12 |w:8.7|
BDBM50442229 CCCCn1cc(C=CC(=O)CC(=O)C(O)=O)c2ccccc12 |w:7.6|
BDBM50442230 CCCn1cc(C=CC(=O)CC(=O)C(O)=O)c2ccccc12 |w:6.5|
BDBM50442231 CCOC(=O)C(=O)CC(=O)C=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12 |w:11.11|
BDBM50442232 CCOC(=O)C(=O)CC(=O)C=Cc1cn(CC(=O)N(C)C)c2ccccc12 |w:11.11|
BDBM50442233 CCOC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(O)cc2)c2ccccc12 |w:11.11|
BDBM50442234 CCOC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(OC)cc2)c2ccccc12 |w:11.11|
BDBM50442235 CCOC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(cc2)C#N)c2ccccc12 |w:11.11|
BDBM50442236 CCOC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 |w:11.11|
BDBM50442237 CCOC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 |w:11.11|
BDBM50442238 CCOC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccccc2)c2ccccc12 |w:11.11|
BDBM50442239 CCOC(=O)C(=O)CC(=O)C=Cc1cn(-c2ccc(Cl)cc2)c2ccccc12 |w:11.11|
BDBM50442240 CCOC(=O)C(=O)CC(=O)C=Cc1cn(-c2ccc(O)cc2)c2ccccc12 |w:11.11|
BDBM50442241 CCOC(=O)C(=O)CC(=O)C=Cc1cn(CC(C)=C)c2ccccc12 |w:11.11|
BDBM50442242 [#6]-[#6]-[#8]-[#6](=O)-[#6](=O)-[#6]-[#6](=O)-[#6]=[#6]-c1cn(\[#6]=[#6](\[#6])-[#6])c2ccccc12 |w:11.11|
BDBM50442243 CCOC(=O)C(=O)CC(=O)C=Cc1cn(C\C=C\C)c2ccccc12 |w:11.11|
BDBM50442244 CCOC(=O)C(=O)CC(=O)C=Cc1cn(\C=C\C)c2ccccc12 |w:11.11|
BDBM50442245 CCOC(=O)C(=O)CC(=O)C=Cc1cn(CCC(C)C)c2ccccc12 |w:11.11|
BDBM50442246 CCCCn1cc(C=CC(=O)CC(=O)C(=O)OCC)c2ccccc12 |w:7.6|
BDBM50442247 CCCn1cc(C=CC(=O)CC(=O)C(=O)OCC)c2ccccc12 |w:6.5|
BDBM50442248 OC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccccc1F |w:9.9|
BDBM50442249 OC(=O)C(=O)CC(=O)C=Cc1cc(cn1Cc1ccc(cc1)C#N)C(=O)c1ccccc1 |w:9.9|
BDBM50442250 OC(=O)C(=O)CC(=O)C=Cc1cc(cn1Cc1ccc(F)cc1)C(=O)c1ccccc1 |w:9.9|
BDBM50442251 OC(=O)C(=O)CC(=O)C=Cc1cc(cn1Cc1ccccc1)C(=O)c1ccccc1 |w:9.9|
BDBM50442252 OC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccc(cc1)C#N |w:9.9|
BDBM50442253 OC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1cccc(F)c1 |w:9.9|
BDBM50442254 OC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccc(F)cc1 |w:9.9|
BDBM50442255 CCOC(=O)C(=O)CC(=O)C=Cc1cc(cn1Cc1ccc(cc1)C#N)C(=O)c1ccccc1 |w:11.11|
BDBM50448688 CCCC[C@@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O |r|
BDBM50448689 CCCC[C@@H](O)\C=C(/C)\C=C\C=C/C(=O)N1CCCC1=O |r|
BDBM50448690 CCCCC(=O)C=C(C)C=CCCC(=O)N1CCCC1=O |w:6.5,9.8|
BDBM50448691 C\C(\C=C\CCC(=O)N1CCCC1=O)=C/C1CCCCO1
BDBM50020659 [H][C@@]1(O[C@]1(C)[C@@]1([H])[C@@H](\C=C\C=C\C=C\C(O)=O)[C@]2([H])CC=C(C)C[C@@]2([H])C=C1C)[C@H](C)CC |r,c:28,t:21|
BDBM50020660 [H][C@@]12CC(C)=CC[C@@]1([H])[C@]1(O)[C@H](O)[C@H](O[C@]3([H])[C@H](C)CCO[C@@]3(C)[C@]1([H])C(C)=C2)\C=C\C=C\C(O)=O |r,c:4,30|
BDBM50020661 [H][C@@]12CC(C)=CC[C@@]1([H])[C@]1([H])[C@H](O)[C@H](O[C@]3([H])[C@H](C)CCO[C@@]3(C)[C@]1([H])C(C)=C2)\C=C\C=C\C(O)=O |r,c:4,30|
BDBM50020662 [H][C@@]12CC(C)=CC[C@@]1([H])[C@]1(O)[C@H](O)[C@H](O[C@]([H])([C@H](C)CC)[C@@](C)(O)[C@]1([H])C(C)=C2)\C=C\C=C\C(O)=O |r,c:4,29|
BDBM50020663 [H][C@@]12CC(C)=CC[C@@]1([H])[C@]1([H])[C@H](O)[C@H](O[C@]([H])([C@H](C)CC)C(=C)[C@]1([H])C(C)=C2)\C=C\C=C\C(O)=O |r,c:4,28|
BDBM50020664 [H][C@@]12CC(C)=CC[C@@]1([H])[C@]1([H])[C@H](O)[C@H](O[C@]([H])([C@H](C)CC)C(=C)[C@]1(O)C(C)=C2)\C=C\C=C\C(O)=O |r,c:4,28|
BDBM50020676 Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
BDBM50021053 C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1c1ccc2c(N)ncnn12 |r|
BDBM173561 Oc1c(C(c2ccc(NC(=S)Nc3ccc(cc3)[N+]([O-])=O)cc2)c2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
BDBM50236025 Nc1ncnn2c(ccc12)[C@@]1(O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O)C#N |r|
BDBM50237537 C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1c1cnc2c(N)ncnn12 |r|
BDBM50239939 O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(F)Cl |r|
BDBM50261285 C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
BDBM50268397 [H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)C1(C)CC1)-c1ccc(F)cc21)C(=O)N1C2CCC1CN(C)C2 |r,TLB:37:39:47.45.44:41.42,THB:46:45:39:41.42|
CHEMBL5280798 COc1cccc(Nc2nc(NS(=O)(=O)c3cc(C)c(C)cc3C)n[nH]2)c1
CHEMBL5270153 Cc1cc(SC(O)=O)c(cc1C)S(=O)(=O)Nc1n[nH]c(Nc2ccccc2)n1
CHEMBL5275313 Cc1cc(C)c(cc1C)S(=O)(=O)Nc1n[nH]c(Nc2ccc3ccccc3c2)n1
CHEMBL5284382 Cc1ccc(Nc2nc(NS(=O)(=O)c3cc(C)c(C)cc3C)n[nH]2)cc1
CHEMBL5270819 Cc1cc(C)c(cc1C)S(=O)(=O)Nc1n[nH]c(Nc2ccccc2)n1
CHEMBL5273538 COc1cc(CCc2cccc(Oc3c(O)cccc3CCC3=CCC(O)C=C3)c2)cc(O)c1O |c:28,t:23|
MARCHANTIN B Oc1ccc2CCc3ccc(Oc4cc(CCc5cccc(Oc2c1O)c5)cc(O)c4O)cc3
MARCHANTIN A Oc1cc2CCc3cccc(Oc4c(O)cccc4CCc4ccc(Oc(c2)c1O)cc4)c3
CHEMBL5290566 Oc1ccc-2c(CCc3ccc(Oc4cc(CCc5ccc-2c(O)c5)cc(c4O)-c2cc-4c(CCc5ccc(Oc6cc(CCc7ccc-4c(O)c7)ccc6O)cc5)cc2O)cc3)c1
PERROTETTIN F Oc1cccc(CCc2ccc(Oc3cc(CCc4cccc(O)c4)cc(O)c3O)cc2)c1
CHEMBL5287344 Oc1ccc2cc(Cc3ccc4ccc(=O)oc4c3)c(=O)oc2c1
CHEMBL5284427 COc1cc2c(O)c(Cc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O
PUSILATIN B Oc1ccc-2c(CCc3ccc(Oc4cc(CCc5ccc-2c(O)c5)cc(c4O)-c2cc4CCc5ccc(c(O)c5)-c5ccc(O)cc5CCc5ccc(Oc(c4)c2O)cc5)cc3)c1
CHEMBL5285878 Oc1cc2oc(=O)c(Cc3ccc4ccc(=O)oc4c3)c(O)c2cc1O
CHEMBL5279154 OC1Cc2cccc(Oc3c(O)cccc3CCc3ccc(Oc4cc1cc(O)c4O)cc3)c2