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330 SMILES Strings for MSRA protein

Compound NameSMILES String
BDBM7493 [H][C@@]12C[C@@]34C(=O)C(=C)[C@@]5([H])C[C@@]3([H])[C@@]3([H])N1C[C@]1(C)CCC[C@]3([C@]21[H])[C@]4([H])[C@@]5([H])O |TLB:5:4:25.27:11.10,4:3:15:22.23,7:6:25.27:11.10,25:22:15:3.11.2,2:3:22.13:27.10.8,27:25:11:15.1.2,THB:4:3:22.13:27.10.8,23:22:11:15.1.2,23:1:22.25:11,25:3:15:22.23,17:23:15:3.11.2,2:1:22.13:17.16,16:15:22.23:3.11.2,16:15:22.25:11,10:11:15:22.23,10:11:22.25:15.1.2|
BDBM19164 O=C1c2ccccc2-c2nnc(cc12)-c1ccccc1
BDBM22860 O=C1C(=O)c2cccnc2-c2ncccc12
BDBM22833 Clc1cc2C(=O)C(=O)Nc2c(Cl)c1
BDBM29507 C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O |r,c:10|
BDBM30889 Cc1cccc(Nc2oc3cc(=O)ccc3cc2C(N)=O)c1
BDBM33185 OC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1 |w:11.11,t:8|
BDBM33943 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)Nc1cccc(c1)S(=O)(=O)\[NH+]=C1\CCCCC[N-]1
BDBM32021 OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
BDBM34888 [O-][N+](=O)c1ccc(\C=N\c2cccc3ccccc23)s1
BDBM34573 [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC11CCCCC1 |c:1,16|
BDBM34849 Cc1ccccc1-n1sc2cc(F)ccc2c1=O
BDBM34671 Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
BDBM34966 CN(C)S(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
BDBM34691 Cc1oc-2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc-21
BDBM37427 CCOC(=O)C1CCCN(C1)C(=O)c1cnn2c(cc(nc12)-c1ccc(C)cc1)C(F)F
BDBM36883 CCSc1nc(N2CCOCC2)c2CCCCc2c1C#N
BDBM41036 Cc1ccc(Cl)cc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O |w:12.13,t:10|
BDBM41038 Cc1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O |w:11.12,t:9|
BDBM40850 COc1cccc(c1)C1=Nc2nnnn2C(C1)c1cccc(OC)c1OC |t:9|
BDBM40322 O=C1C(N2CCOCC2)=C(C(=O)c2ccccc12)n1nnc2ccccc12 |c:9|
BDBM43583 C1CN(c2ccccc2C1)c1nc2ccccc2n2cnnc12
BDBM42562 CCc1n[nH]c(=S)n1N=Cc1cc(Br)c(OC)cc1OC |w:8.8|
BDBM42260 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)Nc1ccccc1
BDBM45056 CCc1nccn1C(=O)c1cnn2c(cc(nc12)-c1ccc(C)cc1)C(F)F
BDBM44974 CCc1noc(C)c1C(=O)Nc1nc(c(C)s1)-c1cc(C)ccc1C
BDBM46057 Fc1ccc2sn(-c3ccccc3)c(=O)c2c1
BDBM46079 Fc1ccc(cc1)-n1sc2ccccc2c1=O
BDBM47968 CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 |w:12.12,t:9|
BDBM48027 Cc1cc(C)c(c(C)c1)S(=O)(=O)N=C1C=C(Nc2ccc(cc2)C(O)=O)C(=O)c2ccccc12 |w:12.12,t:15|
BDBM48028 Cc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2cccc(c2)C(O)=O)C(=O)c2ccccc12 |w:10.10,t:13|
BDBM48030 OC(=O)c1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccccc2F)C(=O)c2ccccc12 |w:12.12,t:15|
BDBM48035 CCc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccc(cc2)C(O)=O)C(=O)c2ccccc12 |w:11.11,t:14|
BDBM48038 Cc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(cc2)C(O)=O)c2ccccc2C1=O |w:11.12,t:9|
BDBM48039 Cc1ccc(c(C)c1)S(=O)(=O)N=C1C=C(Nc2cccc(c2)C(O)=O)C(=O)c2ccccc12 |w:11.11,t:14|
BDBM47498 O=Cc1cccn1-c1sc2CCCCc2c1C#N
BDBM46660 Brc1cccc(c1)-c1n[nH]c(=S)[nH]1
BDBM46667 O=c1n(sc2ccccc12)-c1ccccc1
BDBM46499 NC(=S)NN=Cc1ccc(C=NNC(N)=S)cc1 |w:4.3,11.11|
BDBM46695 Clc1cccc(c1)-n1sc2ccccc2c1=O
BDBM46573 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)c1c[nH]c2ccccc12
BDBM46610 COc1cc(cc(OC)c1OC)-c1n[nH]c(=S)[nH]1
BDBM51106 CN(C)CCCN1C(=O)c2cccc3c(ccc(C1=O)c23)[N+]([O-])=O
BDBM50253 Cc1cc(C)c(cc1C)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:12.12,t:15|
BDBM50940 Cc1ccnc(c1)N1C(=O)c2cccc3c(ccc(C1=O)c23)[N+]([O-])=O
BDBM50640 ClC1=C(Nc2ccc3cn[nH]c3c2)C(=O)c2ccccc2C1=O |c:1|
BDBM49379 O=Cc1cn(nc1-c1ccc2OCCOc2c1)-c1ccccc1
BDBM52505 c1nc2cc3nc4ccccc4nc3cc2[nH]1
BDBM52835 O=C1c2nc[nH]c2C(=O)c2ccccc12
BDBM52736 O=Cc1c(nc2ccccn12)-c1ccccc1
BDBM53102 C\[NH+]=c1/ccc2nc3ccccc3n(C)c2c1
BDBM51902 COc1ccc2nc(C)cc(N=NCc3ccc(F)cc3)c2c1 |w:11.10|
BDBM55750 Sc1nnc(NCCc2ccccc2)s1
BDBM55881 OCCn1c2ccccc2nc2ccc(cc12)=[N+]1CCOCC1 |(3.45,13.18,;3.45,11.7,;4.73,10.96,;4.73,9.48,;3.45,8.74,;2.13,9.54,;.79,8.78,;.79,7.24,;2.13,6.48,;3.45,7.27,;4.73,6.53,;6.01,7.27,;7.34,6.48,;8.68,7.24,;8.68,8.78,;7.34,9.54,;6.01,8.74,;9.95,9.52,;9.95,11,;11.23,11.74,;12.51,11.01,;12.51,9.53,;11.24,8.79,)|
BDBM54446 Cc1c(O)ccc2c(cc(=O)oc12)-c1ccccc1
BDBM55299 CC1CN(CC(C)O1)c1nc(nc2c(C)cc(C)cc12)C(F)(F)F
BDBM54927 O=C1C=C(NCc2ccccc2)c2ccccc2C1=O |t:2|
BDBM54241 Cc1ccc(NS(=O)(=O)c2ccc3C(=O)c4ccccc4C(=O)c3c2)c(C)c1
BDBM58032 Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O
BDBM57185 Oc1ccccc1NC1=CC(=O)C(=O)c2ccccc12 |t:9|
BDBM57589 COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1
BDBM57341 COc1ccccc1-c1n[nH]c2[C@@H](CC[C@@H](C)c12)C(C)C
BDBM60691 Sc1nnc(NC(=O)Cn2c3ccccc3oc2=O)s1
BDBM60593 Fc1ccc2c(c1)s[nH]c2=O
BDBM60900 COCCCn1c2n[nH]c(=S)n2c2ccccc2c1=O
BDBM60840 S(Sc1ccccn1)c1ccccn1
BDBM60966 CS(=O)(=O)c1ccc(N)c(SSc2cc(ccc2N)S(C)(=O)=O)c1
BDBM60846 OCc1ccccc1SSc1ccccc1CO
BDBM59826 Sc1nc2cc(Cl)ccc2s1
BDBM61923 CC(=O)Nc1ccc2sn(-c3ccccc3)c(=O)c2c1
BDBM61937 O=c1n(sc2ccc(cc12)C#N)-c1ccccc1
BDBM61641 CCN(CC)c1ccc(cc1)-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1
BDBM61910 Fc1ccc2c(c1)sn(-c1ccccc1)c2=O
BDBM61917 [O-][N+](=O)c1ccc2sn(-c3ccccc3)c(=O)c2c1
BDBM61343 COc1cccc2cc(oc12)-c1cc(=O)oc2ccc(O)cc12
BDBM66324 FC(F)(F)c1cnc(CONC(=O)NC=NOCc2ccc(Cl)cc2Cl)c(Cl)c1 |w:15.15|
BDBM65998 CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(s2)[N+]([O-])=O)cc1
BDBM65375 Cc1ccc(cc1)C(=O)NC(=S)NNC(=O)CC#N
BDBM65593 CCn1c2ccccc2nc2ccc(cc12)=[N+](CC)CC |(3.45,9.91,;4.73,9.17,;4.73,7.69,;3.45,6.95,;2.13,7.74,;.79,6.98,;.79,5.44,;2.13,4.68,;3.45,5.47,;4.73,4.73,;6.01,5.47,;7.34,4.68,;8.68,5.44,;8.68,6.98,;7.34,7.74,;6.01,6.95,;9.95,7.72,;9.95,9.2,;11.23,9.95,;11.24,6.99,;12.51,7.73,)|
BDBM63397 CCOC(=O)N\N=C1\c2ccccc2-c2nc3nonc3nc12
BDBM63784 CCCCc1[nH]nc2CC(C)(C)CC(=NOCC)c12 |w:14.14|
BDBM63836 CC(C=Cc1ccc2OCOc2c1)=NNC(=O)c1ccncc1 |w:13.15,3.3|
BDBM68012 O=C(C1=C(C(=O)c2ccccc2C1=O)c1ccccc1)c1ccccc1 |t:2|
BDBM68772 CC(C)Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
BDBM68402 N#CCCSc1nc(N2CCOCC2)c2CCCCc2c1C#N
BDBM67289 CNS(=O)(=O)c1cccc(c1)C(=O)OCC(=O)c1cc2ccccc2o1
BDBM66626 CC(=O)OCCn1c2cc(C)c(C)cc2nc2c1nc(=O)[nH]c2=O
BDBM66635 CSc1nc(N)c(N=Nc2ccc(cc2)[As](O)(O)=O)c(=O)[nH]1 |w:8.8|
BDBM71232 OC(=O)c1cccc(NC2=C(C(=O)c3ccccc3C2=O)n2nnc3ccccc23)c1 |t:9|
BDBM71432 COc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccc(O)cc2)C(=O)c2ccccc12 |w:11.11,t:14|
BDBM71150 Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 |c:6|
BDBM71178 OC(=O)c1ccc(NC2=C(C(=O)c3ccccc3C2=O)n2nnc3ccccc23)cc1 |t:8|
BDBM71037 Cc1oc2c(c1C(=O)N1CCOCC1)C(=O)c1ccccc1C2=O
BDBM71180 NC1=C(Br)C(=O)c2ccccc2C1=O |c:1|
BDBM71187 OC(=O)c1ccccc1[As](O)(O)=O
BDBM71365 Cn1c2ccccc2nc2cc\c(cc12)=[NH+]/CCO
BDBM71076 CS\C([CH-][N+]([O-])=O)=[NH+]/c1cccc2c1C(C)CC2(C)C
BDBM71373 Oc1c(Cl)c(N=Cc2cccnc2)c(O)c2ccccc12 |w:5.4|
BDBM71388 OC(=O)CNS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
BDBM69635 Fc1ccc(cc1)-c1nn(cc1C=O)-c1ccccc1
BDBM69641 O=Cc1cn(nc1-c1ccccc1)-c1ccccc1
BDBM70781 O=C1c2ccccc2C(=O)c2cc(ccc12)S(=O)(=O)Nc1ccccc1
BDBM70782 Cc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 |w:9.9,t:6|
BDBM70815 CCOC(=O)C1CCN(CC1)C(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O
BDBM70538 CC=Nc1c(Cl)c(O)c2ccccc2c1O |w:1.0|
BDBM72239 CCN(N=CC=Cc1ccccc1)c1cc(=O)n(C)c(=O)[nH]1 |w:3.2,5.4|
BDBM72291 Nc1ccccc1Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM72068 [O-][N+](=O)c1cc(c(cc1NCc1ccccc1)N1CCOCC1)[N+]([O-])=O
BDBM72272 Nc1nc2ccccc2n1\N=C\c1ccc(s1)[N+]([O-])=O
BDBM72419 Cc1nonc1C1CCCN1Cc1c[nH]nc1-c1ccc(cc1)-c1ccccc1
BDBM72223 Oc1cc2ccccc2c2C(C(C#N)C(=N)Oc12)c1ccsc1
BDBM75521 [O-][N+](=O)c1cnc(Nc2ccc(Cl)cn2)c(c1)[N+]([O-])=O
BDBM74729 O=C(c1ccco1)c1cc2c(ccc3ccccc23)oc1=O
BDBM76553 COc1ccccc1NC(=O)COC(=O)c1ccc(s1)[N+]([O-])=O
BDBM76773 [O-][N+](=O)c1ccc(s1)C(=O)OCc1nnc(o1)-c1ccccc1
BDBM76521 O=C(c1coc2c1C(=O)c1ccccc1C2=O)c1ccccc1
BDBM76787 COc1cc(NC(=O)COC(=O)c2ccc(s2)[N+]([O-])=O)cc(OC)c1OC
BDBM76790 CC1CCCC(NC(=O)COC(=O)c2ccc(s2)[N+]([O-])=O)C1C
BDBM76791 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc12
BDBM76793 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NNC(=O)c1ccccc1
BDBM76794 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)c1ccc[nH]1
BDBM76497 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NCc1ccc(F)cc1
BDBM76796 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)N1CCN(CC1)c1ccccc1
BDBM76797 COc1ccc(cc1NC(=O)COC(=O)c1ccc(s1)[N+]([O-])=O)S(=O)(=O)N1CCOCC1
BDBM76761 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)Nc1ccc(F)cc1
BDBM76763 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NCCc1ccccc1
BDBM76596 NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(s2)[N+]([O-])=O)cc1
BDBM81259 CN(C)c1ccc([CH+]c2c3cc(-c4ccccc4)n(C)n3c3ccc(O)cc23)cc1
BDBM81260 C[n+]1c(cc2n1c1ccccc1\c2=C/c1ccc(cc1)[N+]([O-])=O)-c1ccccc1
BDBM80927 CC(C)COC(=O)c1ccc(cc1)N1C(=O)c2ccccc2C1=O
BDBM80999 O=c1ccsn1Cc1ccccc1
BDBM80754 COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O |t:2|
BDBM81237 Cc1nc2c(o1)C(=O)c1ccccc1\C2=N\c1ccccc1
BDBM79980 CS(=O)(=O)c1cc(c(Sc2nc3ccccc3[nH]2)c(c1)[N+]([O-])=O)[N+]([O-])=O
BDBM80067 O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1 |t:3|
BDBM82952 COC(=O)COc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1
BDBM83849 COc1ccc(OC)c2nc3c(cccc3nc12)C(=O)NCCN(C)C
BDBM83896 [O-][N+](=O)c1ccccc1C(=O)Oc1cccc(c1)\[NH+]=C1\[C-](C(=O)c2ccccc2C1=O)[n+]1n[n-]c2ccccc12
BDBM89215 O=C1C(=O)c2c(ccc3ccccc23)-c2ccccc12
BDBM88114 Clc1ccc(Oc2c[nH]c(=S)[nH]c2=O)c(Cl)c1
BDBM87797 CC(C)CNc1nc(nc(=S)[nH]1)N(C)C
BDBM87807 [#6]-c1ccc2cc(\[#6]=[#6](\C#N)C#N)c(Cl)nc2c1
BDBM87856 COCc1cc(=O)[nH]c(=S)[nH]1
BDBM88680 CCOP(=O)(CCP(=O)(OCC)OCC)OCC
BDBM88964 Cc1c(OCC(N)=O)ccc2c(cc(=O)oc12)-c1ccccc1
BDBM91507 O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccccc1C#N
BDBM91508 Oc1c(Cl)c(N=Cc2ccco2)c(O)c2ccccc12 |w:5.4|
BDBM91509 CCN(CC)CCCC(C)n1c2ccc(Cl)cc2nc2c1nc(=O)[nH]c2=O
BDBM91510 Clc1ccc(Oc2c[nH]c(=S)[nH]c2=O)cc1
BDBM91511 Nc1nc(=S)ss1
BDBM91512 Cc1nc2C(=O)c3ccccc3C(=O)c2nc1C
BDBM91513 C[n+]1c(cc2n1c1ccccc1c2=Cc1ccccc1)-c1ccccc1
BDBM91514 COc1cc(C=c2c3ccccc3n3[n+](C)c(cc23)-c2ccccc2)cc(OC)c1OC
BDBM91515 NC1=CC(=O)C(=O)c2cccnc12 |t:1|
BDBM91516 [#7]-[#6](=S)-[#7]\[#7]=[#6]-1/[#6]-[#16]-[#16]-[#6]-1
BDBM91517 [O-][N+](=O)c1ccc(o1)C(=O)Nc1cccc(c1)[N+]([O-])=O
BDBM91518 CC1(CCN1C(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)Nc1ccccc1
BDBM91519 COC1=CC(=O)c2nc(Cl)ccc2C1=O |t:2|
BDBM91490 Cc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)CN1CCN(CC1)c1ccccn1
BDBM91491 [O-][N+](=O)c1ccc(\C=N\NC(=O)c2cccc(Br)c2)s1
BDBM91492 CN(CC(=O)Nc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1
BDBM91493 Cc1ccc(cc1)-c1cc[nH]c(=S)n1
BDBM91494 COc1cc(Nc2ccc(cc2[N+]([O-])=O)C(O)=O)cc(OC)c1
BDBM91496 CCOc1ccc(NC(C(=O)Nc2cccc(c2)C(C)=O)c2ccccc2)cc1
BDBM91497 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
BDBM91498 CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
BDBM91499 Cc1ccc(C)c2nc3sc(C(=O)N4CCOCC4)c(N)c3cc12
BDBM91500 [O-][N+](=O)c1cc(Br)c(=O)[c-](\C=[NH+]\c2ccc(cc2)N2CCOCC2)c1
BDBM91502 CCCCC(=O)NNC(=S)NC(=O)c1ccc(cc1)[N+]([O-])=O
BDBM91501 CC(C)(C)C(=O)NC(Sc1ccncn1)C(Cl)(Cl)Cl
BDBM91503 C[O+]=N[CH-]c1ccc(N2CCCC2)c(c1)[N+]([O-])=O |w:1.0|
BDBM91504 Cc1cc(=S)[nH]c(=S)[nH]1
BDBM91505 [O-][N+](=O)c1ccc(cc1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1
BDBM91506 COc1ccc(OC)c(\C=N\N(CCC#N)C2=NS(=O)(=O)c3ccccc23)c1 |t:16|
BDBM91466 COCCn1c2ccccc2nc2c1nc(=O)n(-c1ccccc1)c2=O
BDBM91431 CC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)c1ccccc1
BDBM93697 CC(=O)Nn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(NC(C)=O)c3=O
BDBM93495 Cn1cnc(c1S(=O)(=O)Oc1ccc(Cl)cc1)[N+]([O-])=O
BDBM95336 CN(c1ncc(cc1Cl)C(F)(F)F)n1c(C)nn(Cc2ccc(Cl)cc2)c1=O
BDBM95337 CN(N(CC=C)S(=O)(=O)c1ccc(Cl)cc1)c1ncc(cc1Cl)C(F)(F)F
BDBM95338 COc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2)C=Nc2nccc(C)n2)cc1 |w:22.23,7.7|
BDBM95339 Cc1cc(OCC(=O)N2CCc3ccccc3C2)c2c(cc(=O)oc2c1)-c1ccccc1
BDBM95374 Cc1n[nH]c(Nc2ccc(C)cc2C)c1[N+]([O-])=O
BDBM95431 COc1ccc2[nH]c(cc2c1)C(=O)N\N=C\c1ccc(OC)c(O)c1
BDBM95432 COc1cccc2C=Cc3c(Oc12)cc(cc3N(C)C(C)=O)[N+]([O-])=O |c:7|
BDBM95433 Clc1ccccc1C=Nn1c(n[nH]c1=S)C1CCCCC1 |w:8.9|
BDBM95434 C[C-](\N=[NH+]\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)c1cccnc1
BDBM95435 NC(=O)c1ccc(Nc2ccc3CCCc3c2)c(c1)[N+]([O-])=O
BDBM95436 COC(=O)COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
BDBM95437 CC(=O)COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
BDBM95438 Cc1cc(ccc1Nc1nc2ccccc2n2cnnc12)[N+]([O-])=O
BDBM95439 NC(=O)COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
BDBM95451 Cc1ccc(C)c(NC(=O)C(=C\c2ccc[nH]2)\C#N)c1
BDBM95341 COc1cccc(Nc2nc3ccccc3n3nnnc23)c1
BDBM95342 CCOC(=O)C(C=C(C(=O)OCC)C(=N)N1CCN(CC1)c1ccc(OC)cc1)C#N |w:6.5|
BDBM95377 C[C-](\N=[NH+]\c1ccc(cc1[N+]([O-])=O)C(F)(F)F)C1CC1
BDBM95378 Cc1ccc(\C=C\C(=O)Nc2nccs2)o1
BDBM95379 Cc1ccc(Nc2ccc(cc2[N+]([O-])=O)C(N)=O)cc1C
BDBM95380 OC(=O)c1cccc(c1)N=NCc1sc(nc1-c1ccccc1)N1CCOCC1 |w:10.11|
BDBM95381 [H]C12CC([H])(C=C1)C1C2C(=O)N(\N=C\c2ccc(OC)c(c2)[N+]([O-])=O)C1=O |c:5,TLB:9:8:2:5.6,THB:25:7:2:5.6|
BDBM95382 CC(C)C(C)[C-](C)\N=[NH+]\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM95383 CC(Nc1c([N+]([O-])=O)c(=O)oc2ccccc12)c1ccccc1
BDBM95384 Cc1cc([nH]n1)C(=O)NN=CC=Cc1ccc(cc1)[N+]([O-])=O |w:9.9,12.13|
BDBM95385 O=C(N\N=C\c1ccco1)c1ccc(o1)C(=O)N\N=C\c1ccco1
BDBM95386 OC(=O)c1ccc(NS(=O)(=O)c2ccc3C(=O)c4ccccc4C(=O)c3c2)cc1
BDBM95440 C[C-](\N=[NH+]\c1ccc(cc1[N+]([O-])=O)S(N)(=O)=O)c1cccnc1
BDBM95441 O=C(N=NC=C1SC(=O)N=C1N1C=CC(C=C1)c1ccncc1)c1ccccc1 |w:5.5,3.3,c:9,13,16|
BDBM95442 CC(=O)c1cccc(Oc2cc(NN3CCCCC3)c(cc2[N+]([O-])=O)[N+]([O-])=O)c1
BDBM95443 Cc1nn2c(nc(CSc3ccccc3NC(=O)c3ccccc3)cc2=O)s1
BDBM95444 CCOc1ccc(cc1)N(C)S(=O)(=O)c1cc(ccc1C)-c1cc(C)no1
BDBM95445 CCc1occc(=O)c1Oc1cc(NN2CCCCC2)c(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM95446 CCN(CC)c1ccc(\C=N\NC(=O)CNC(=O)\C=C\c2ccco2)cc1
BDBM95447 CCOc1ccc(cc1)N(C)S(=O)(=O)c1cc(ccc1CC)-c1cc(C)no1
BDBM95448 CCOc1ccc(cc1)N(C)S(=O)(=O)c1cc(ccc1C(C)C)-c1cc(C)no1
BDBM95449 Brc1cccc(c1)C1C(C(=O)c2ccco2)C(=O)C(=O)N1CCCn1ccnc1
BDBM95450 COc1ccc(Nc2ccc(cc2[N+]([O-])=O)C(F)(F)F)cn1
BDBM95314 COc1cc(cc(OC)c1OC)C1C(C(=O)c2sc(C)nc2C)C(=O)C(=O)N1CCN(C)C
BDBM95340 CC(N=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
BDBM95343 Cc1ccc(C)n1-n1c(C)nc2scc(-c3ccccc3)c2c1=O |(6.5,2.06,;5.36,1.03,;3.85,1.35,;3.08,.01,;4.11,-1.13,;3.79,-2.64,;5.52,-.51,;6.85,-1.28,;6.85,-2.82,;5.52,-3.59,;8.18,-3.59,;9.52,-2.82,;10.98,-3.28,;11.87,-2.05,;10.98,-.81,;11.45,.66,;12.96,.98,;13.44,2.44,;12.41,3.59,;10.9,3.27,;10.43,1.8,;9.52,-1.28,;8.18,-.51,;8.18,1.03,)|
BDBM95347 COC(=O)CC[C-](C)\N=[NH+]\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM95456 O=c1oc2ccccc2c2c3ccccc3ncc12
BDBM95457 Cn1cnc(c1S(=O)(=O)Oc1ccccc1)[N+]([O-])=O
BDBM95458 Cn1cnc(c1S(=O)(=O)Nc1ccccc1)[N+]([O-])=O
BDBM95344 COC(=O)c1ccccc1NC(=S)NC(=O)C1CC1
BDBM95345 CCOC(=O)C(C=Nc1ccccc1OC)C#N |w:7.7|
BDBM95346 Cc1ccccc1Nc1c(N)c(=O)oc2ccccc12
BDBM95349 Cc1ccc(cc1)S(=O)(=O)NCCNc1ccc(cc1C(F)(F)F)[N+]([O-])=O
BDBM95459 Oc1ccc(cc1O)C(=O)C(=O)c1ccc(O)c(O)c1
BDBM95461 Cc1ccccc1Nc1ncnc2n[nH]cc12
BDBM95348 NC(=S)N[N-][CH+]c1ccc(o1)-c1cccc(c1)[N+]([O-])=O
BDBM95462 [#6]-[#8]-[#6]-1-[#6](-[#6]-[#6]C2([#6]-[#8]2)[#6]-1C1([#6])[#8]-[#6]1-[#6]\[#6]=[#6](\[#6])-[#6])-[#8]-[#6](=O)\[#6]=[#6]\[#6]=[#6]\[#6]=[#6]\[#6]=[#6]\[#6](-[#8])=O
BDBM95463 COc1ccccc1CNc1nc(Nc2cccc(c2)C#C)c2sccc2n1
BDBM95464 OC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 |w:11.11,t:8|
BDBM95465 Cc1ccc(CC2(C)C(=O)Nc3ccc(OC(F)(F)F)cc23)cc1
BDBM95466 COCCNc1nc(Nc2cccc(c2)C#C)c2sccc2n1
BDBM95467 CCCCCc1c(ncn1CCc1ccccc1OC)-c1cccc(OC)c1
BDBM95311 O=NCc1cccn1-c1sc2CCCCc2c1C#N
BDBM95350 Cc1n[nH]c(Nc2ccc(C)c(C)c2)c1[N+]([O-])=O
BDBM95351 COc1ccc(cc1)-c1cc(C(F)F)n2ncc(C(=O)n3ccnc3C)c2n1
BDBM95387 CCOC(=O)c1cc2c(ccc3ccccc23)oc1=O
BDBM95388 C[C-](\N=[NH+]\c1ccc(cc1[N+]([O-])=O)S(N)(=O)=O)c1ccc2OCOc2c1
BDBM95389 [O-]c1ccccc1Nc1cc(N2CCOCC2)c2[nH+]onc2c1[N+]([O-])=O
BDBM95430 Cc1ccccc1-c1nc(C#N)c(o1)N1CCCCC1
BDBM95312 CSc1nc2sc3CCCCc3c2c2nnnn12
BDBM95313 CSc1nc2nc3CCCCc3c2c2nn[nH]n12
BDBM95352 Brc1ccc(o1)C(=O)N\N=C\c1ccc2OCOc2c1
BDBM95390 Oc1ccc(cc1)C(=O)N\N=C\c1sc(nc1-c1ccccc1)N1CCOCC1
BDBM95391 [H]C12C=CC([H])(C3CC13)C1C2C(=O)N(\N=C\c2ccc(o2)-c2ccc(Cl)c(c2)C(O)=O)C1=O |c:2,TLB:31:9:6.8:2.3,7:8:10.9:2.3,THB:11:10:6.8:2.3,7:6:10.9:2.3|
BDBM95392 Cc1ccc(cc1)-c1cc(nc(n1)N1CCOCC1)C(F)F
BDBM95393 CC(Nc1cc(ccc1[N+]([O-])=O)N1CCN(CC1)S(=O)(=O)N(C)C)c1ccccc1
BDBM95394 COc1ccc2cc(ccc2c1)-c1n[nH]cc1CN1CCCC1c1nonc1C
BDBM95395 CCOC(=O)C[C-](C)\N=[NH+]\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM95315 O=C(NCCc1ccccc1)c1ccc(=O)oc1
BDBM95353 Cc1ccc(NC(=O)C2CCCO2)cc1[N+]([O-])=O
BDBM95354 CN(N=CC=Cc1ccccc1)c1cc(=O)n(C)c(=O)[nH]1 |w:2.1,5.5|
BDBM95355 Cc1[nH]c(C(=O)N\N=C\c2ccc(cc2)C(O)=O)c(C)c1C(=O)N\N=C\c1ccc(cc1)C(O)=O
BDBM95356 CC(Nc1cc(ccc1[N+]([O-])=O)N1CCN(CC1)S(C)(=O)=O)c1ccccc1
BDBM95316 CCCCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O
BDBM95317 O=C(NCc1cccnc1)c1ccc(=O)oc1
BDBM95318 COc1cccc(\C=N\n2c(CO)nc3ccccc23)c1OC
BDBM95319 COc1ccc(CNC(=O)c2ccc(=O)oc2)cc1OC
BDBM95357 CC(Nc1cc(ccc1[N+]([O-])=O)N1CCOCC1)c1ccccc1
BDBM95358 COc1cc(OC)c(\C=N\NC(=O)c2ccc(=O)n(C)c2)cc1OC
BDBM95359 C[C-](CCC(O)=O)\N=[NH+]\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM95360 Oc1ccccc1N=CC(C#N)c1nc2ccccc2o1 |w:7.7|
BDBM95361 Cc1ccc(Nc2ccc(cc2[N+]([O-])=O)C(F)(F)F)cc1
BDBM95320 c1ccc2c3nnnn3c(nc2c1)-c1ccncc1
BDBM95321 c1ccc(cc1)-n1nnnc1-n1nnc2ccccc12
BDBM95396 Cc1ccc(o1)C(=O)N\N=C\C=C\c1ccccc1
BDBM95397 COc1cccc(Nc2nc3cc(OC)ccc3cc2C#N)c1
BDBM95398 CCOC(=O)C(C)[C-](C)\N=[NH+]\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM95322 O=c1cnn(-c2ccccc2)c(c1)-c1ccccc1
BDBM95323 COc1ccccc1-c1cc(nc(n1)N1CCOCC1)C(F)(F)F
BDBM95324 Cc1ccc(cc1)C1=N\C(=C\N2CCOCC2)C(=O)O1 |t:8|
BDBM95362 COC(=O)C(=C1\Oc2ccc(C)cc2S1)\C(F)(F)F
BDBM95363 CCOC(=O)CC(C)(C)[C-](C)\N=[NH+]\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM95365 COCc1cc(C)n(CC(=O)N\N=C\c2ccc(o2)-c2ccc(Cl)c(c2)C(O)=O)c(=O)c1C#N
BDBM95399 S=C1NC2(CCCC2)Nc2ccccc12
BDBM95401 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)[N+]([O-])=O
BDBM95402 c1cnn(c1)-c1cncc(n1)-n1cccn1
BDBM95404 OC(=O)c1cccc(NS(=O)(=O)c2ccc3C(=O)c4ccccc4C(=O)c3c2)c1
BDBM95325 Cc1cc(\C=C(\C#N)c2cccc(F)c2)c(C)n1-c1cccnc1
BDBM95326 ClC1=C(NCCCN2CCOCC2)C(=O)N(CCc2ccccc2)C1=O |c:1|
BDBM95366 Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n[nH]cc2c1=O |(9.75,5.01,;8.41,4.24,;7.08,5.01,;5.75,4.24,;5.75,2.7,;7.08,1.93,;8.41,2.7,;9.75,1.93,;9.75,.39,;8.41,-.39,;8.41,-1.93,;7.08,-2.7,;7.08,-4.24,;5.75,-5.01,;4.41,-4.24,;4.41,-2.7,;3.08,-1.93,;5.75,-1.93,;11.08,-.39,;12.42,.39,;13.87,-.08,;14.77,1.16,;13.87,2.39,;12.42,1.93,;11.08,2.7,;11.08,4.24,)|
BDBM95367 [O-][N+](=O)c1cccc([CH+][N-]n2c(n[nH]c2=S)C2CCCCC2)c1
BDBM95369 Cn1c2N=C(NC(c2c(=O)n(C)c1=O)(C(F)(F)F)C(F)(F)F)C1CCCCC1 |c:3|
BDBM95370 FC(F)(F)c1ccc(cc1)\N=C\c1sc(nc1-c1ccccc1)N1CCOCC1
BDBM95371 OC(=O)Cc1sc(N=NC=CCc2ccccc2)nc1O |w:7.6,10.10|
BDBM95372 Oc1nc(N=NC=CCc2ccccc2)sc1CC([O-])=O |w:4.3,7.7|
BDBM95373 Nc1nnc(CC(=O)N\N=C\c2ccc(o2)-c2ccccc2)s1
BDBM95406 CC(Sc1ncc(cc1Cl)C(F)(F)F)C(=O)NC(N)=O
BDBM95407 [#6]-[#6]-1=[#6]\[#6](-[#6]=[#6](-[#6])-[#7]-1-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#7]-[#6]-[#6]-1)=[#6](\C#N)C#N |t:1,4|
BDBM95452 CCc1noc(C)c1C(=O)Nc1nc(c(C)s1)-c1ccc(F)cc1
BDBM95453 CCOC(=O)c1c2CC(C)(C)NC(C)(C)c2sc1NC(=O)COC(=O)\C=C\c1ccco1
BDBM95454 [O-][N+](=O)c1ccc(NC(=O)COC(=O)[C+]2CCC(=O)N([N-]2)c2ccccc2)c(c1)C(F)(F)F
BDBM95455 CCC(C)c1ccccc1NC(=O)COC(=O)C1=NN(C(=O)CC1)c1ccccc1 |t:18|
BDBM95327 C1CN(CCO1)c1nc2ccccc2n2nnnc12
BDBM95328 Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1
BDBM95329 Cc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O |(6.5,2.27,;5.36,1.24,;3.85,1.56,;3.08,.23,;4.11,-.91,;3.79,-2.42,;5.52,-.29,;6.85,-1.06,;6.85,-2.6,;5.52,-3.37,;8.18,-3.37,;9.52,-2.6,;10.98,-3.07,;11.87,-1.83,;10.98,-.59,;11.45,.88,;12.92,1.35,;12.92,2.89,;11.46,3.37,;10.55,2.12,;9.52,-1.06,;8.18,-.29,;8.18,1.25,)|
BDBM95408 CC(C)CC[C-](C)\N=[NH+]\c1ccc(cc1[N+]([O-])=O)S(N)(=O)=O
BDBM95409 CC(=N)C(C#N)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1
BDBM95410 Nc1nc2ccccc2n1\N=C\c1ccc2OCOc2c1
BDBM95460 Cc1ccc(o1)-c1csc2nc(C)n(-n3c(C)ccc3C)c(=O)c12 |(14.17,3.58,;12.92,2.68,;11.46,3.16,;10.55,1.91,;11.45,.66,;12.92,1.14,;10.98,-.8,;11.87,-2.04,;10.98,-3.28,;9.52,-2.81,;8.18,-3.58,;6.85,-2.81,;5.52,-3.58,;6.85,-1.27,;5.52,-.5,;5.36,1.03,;6.5,2.06,;3.85,1.35,;3.08,.02,;4.11,-1.13,;3.79,-2.63,;8.18,-.5,;8.18,1.04,;9.52,-1.27,)|
BDBM95330 CCOc1cc(c(OCC)cc1-n1cnnn1)S(=O)(=O)NC1CC1
BDBM95331 CCOc1cc(c(OCC)cc1-n1cnnn1)S(=O)(=O)N(CC)CC
BDBM95376 COc1ccc(NC(=O)COC(=O)C2CCCCC2)c(c1)[N+]([O-])=O
BDBM95411 CCN(c1ccccc1)c1nc2nonc2nc1NCCO
BDBM95412 CC(=O)N1N=C(OC1(Cc1ccccc1)Cc1ccccc1)c1ccncc1 |c:4|
BDBM95332 CSc1nc(N2CCOCC2)c2CCCCc2c1C#N
BDBM95334 Cc1ccc([N-]c2c(nn(-c3ccccc3)[n+]2O)[N+]([O-])=O)c(C)c1
BDBM95335 OCCCNc1nc(-c2ccco2)c2CCCCc2c1C#N
BDBM95413 CC(C)C[C-](C)\N=[NH+]\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
BDBM95415 CC([NH+]=Nc1ccc(cc1[N+]([O-])=O)C#N)[c-]1ccc(=O)cc1 |w:2.1|
BDBM95416 Clc1c(Br)ccc(N2CCCC2)c1C#N
BDBM95417 COC(=O)c1ccc(n1C)S(=O)(=O)N1CCCN(Cc2cccc(Br)c2F)CC1
BDBM95418 COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCCNc1ncc(cc1Cl)C(F)(F)F |c:7|
BDBM95419 OC(=O)COc1ccc(\C=N\NC(=O)C(\NC(=O)c2ccccc2)=C\C=C\c2ccccc2)cc1
BDBM95420 CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1
BDBM95421 CC(=O)COc1ccc2c(cc(=O)oc2c1C)-c1ccccc1
BDBM95423 Brc1ccccc1C=Nn1c(n[nH]c1=S)C1CCCCC1 |w:8.9|
BDBM95424 COC(=O)CN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccccc1
BDBM95425 COc1ccc(cc1)-c1cc(=O)oc2c(C)c(OC(C)C(C)=O)ccc12
BDBM95426 CN(C)C(=O)COc1ccc2c(cc(=O)oc2c1C)-c1ccccc1
BDBM95427 Cc1ccccc1C=Nn1c(n[nH]c1=S)C1CCCCC1 |w:8.9|
BDBM95428 COc1ccc(\C=N\NC(=O)c2cc3cc(OC)c(OC)cc3[nH]2)cc1
BDBM95429 COc1ccc(C=Nn2c(n[nH]c2=S)C2CCCCC2)c(OC)c1 |w:7.7|
BDBM94546 [H]C12CC([H])(C(CN=C(N)CSS(O)(=O)=O)CC1)C2(C)C |w:7.6,THB:6:5:18:2|
BDBM50099737 Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
BDBM50195854 CCOP(=O)(Nc1ccc-2c(c1)C(=NNC(N)=S)c1ccccc-21)OCC |w:13.14|
BDBM50202318 COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c-2c34)cc1O |r|