smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)c1c[nH]c2ccc([N+](=O)[O-])cc21 ZINC000058438303 205176942 /nfs/dbraw/zinc/17/69/42/205176942.db2.gz PLIDCTWONUANTN-SCLBCKFNSA-N 1 1 388.424 1.543 50 5 GDBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccnc3)[C@@H]2C1 ZINC000104914938 570908055 /nfs/dbraw/zinc/90/80/55/570908055.db2.gz DUAIGFHZVAEYON-MJGOQNOKSA-N 1 1 381.436 1.599 50 5 GDBAMO Cc1c(NC(=O)NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)cccc1[N+](=O)[O-] ZINC000058086165 205164633 /nfs/dbraw/zinc/16/46/33/205164633.db2.gz XBJBSSALICEEPA-WMLDXEAASA-N 1 1 378.429 1.762 50 5 GDBAMO C[NH+]1CCN(c2nc(NCc3ccc(Cl)cc3)nc(N)c2[N+](=O)[O-])CC1 ZINC000005164908 204116135 /nfs/dbraw/zinc/11/61/35/204116135.db2.gz AWEMJRQCOWFOOJ-UHFFFAOYSA-N 1 1 377.836 1.984 50 5 GDBAMO Cc1c(NC(=O)CC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)cccc1[N+](=O)[O-] ZINC000032903048 570901467 /nfs/dbraw/zinc/90/14/67/570901467.db2.gz KLDZBWMIXICMQT-QGZVFWFLSA-N 1 1 390.440 1.555 50 5 GDBAMO C[C@@H](OC(=O)CCCC[NH+]1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000170619478 570876824 /nfs/dbraw/zinc/87/68/24/570876824.db2.gz LXTJGVPMZSQXOH-CQSZACIVSA-N 1 1 379.413 1.968 50 5 GDBAMO O=C1Nc2ncccc2O[C@@H]1CC[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000063110739 136156404 /nfs/dbraw/zinc/15/64/04/136156404.db2.gz AFHVZMLLQIGOIT-QGZVFWFLSA-N 1 1 383.408 1.902 50 5 GDBAMO O=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1c[nH]c2ccc([N+](=O)[O-])cc21 ZINC000058438295 205177635 /nfs/dbraw/zinc/17/76/35/205177635.db2.gz PLIDCTWONUANTN-ACJLOTCBSA-N 1 1 388.424 1.543 50 5 GDBAMO O=[N+]([O-])c1c(NCCC[NH+]2CCN(c3ncccn3)CC2)nc2ccccn21 ZINC000023888332 570334409 /nfs/dbraw/zinc/33/44/09/570334409.db2.gz YALMRLONADRPDY-UHFFFAOYSA-N 1 1 382.428 1.657 50 5 GDBAMO CCN1CC[NH+](Cc2ccc(NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)cc2)CC1 ZINC000058441035 206102348 /nfs/dbraw/zinc/10/23/48/206102348.db2.gz NNLSLBHSCJHUHN-UHFFFAOYSA-N 1 1 399.451 1.533 50 5 GDBAMO CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1 ZINC000036319061 205010684 /nfs/dbraw/zinc/01/06/84/205010684.db2.gz OFMVHXRWZWKHGH-KBXCAEBGSA-N 1 1 387.396 1.196 50 5 GDBAMO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000008055334 535747681 /nfs/dbraw/zinc/74/76/81/535747681.db2.gz ZYMKQNCASOTDBJ-UHFFFAOYSA-N 1 1 382.486 1.911 50 5 GDBAMO NC(=O)C1([NH+]2CCCCC2)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000004574436 204054243 /nfs/dbraw/zinc/05/42/43/204054243.db2.gz AVHROOSDCIZXJX-UHFFFAOYSA-N 1 1 396.469 1.089 50 5 GDBAMO Cc1cc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)nc2c3ccccc3oc(=O)c12 ZINC000017014081 570924058 /nfs/dbraw/zinc/92/40/58/570924058.db2.gz DFNNXNUCKRIDJT-UHFFFAOYSA-N 1 1 394.431 1.785 50 5 GDBAMO O=C(NCCC[NH+]1CCOCC1)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000020625100 570273224 /nfs/dbraw/zinc/27/32/24/570273224.db2.gz YEJPWFRQBBJYDO-HNNXBMFYSA-N 1 1 377.445 1.045 50 5 GDBAMO Cc1c(NC(=O)NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)cccc1[N+](=O)[O-] ZINC000058086160 205164159 /nfs/dbraw/zinc/16/41/59/205164159.db2.gz XBJBSSALICEEPA-YOEHRIQHSA-N 1 1 378.429 1.762 50 5 GDBAMO CCC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004702023 570842236 /nfs/dbraw/zinc/84/22/36/570842236.db2.gz NDZFCCMKWOPQPB-UHFFFAOYSA-N 1 1 379.436 1.544 50 5 GDBAMO Cc1c(NC(=O)CC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cccc1[N+](=O)[O-] ZINC000032903047 570901450 /nfs/dbraw/zinc/90/14/50/570901450.db2.gz KLDZBWMIXICMQT-KRWDZBQOSA-N 1 1 390.440 1.555 50 5 GDBAMO Cc1c(NCCCO)c([N+](=O)[O-])cc([N+](=O)[O-])c1NCCC[NH+]1CCOCC1 ZINC000019866070 204689274 /nfs/dbraw/zinc/68/92/74/204689274.db2.gz KMSQOJYOOGPWFU-UHFFFAOYSA-N 1 1 397.432 1.740 50 5 GDBAMO COC(=O)c1cc([N+](=O)[O-])ccc1NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1 ZINC000024204632 570475149 /nfs/dbraw/zinc/47/51/49/570475149.db2.gz PAKRQWLPEBHZDK-GUYCJALGSA-N 1 1 379.413 1.531 50 5 GDBAMO CC[NH+]1CCN(C(=O)[C@@H](C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 ZINC000032860283 570860657 /nfs/dbraw/zinc/86/06/57/570860657.db2.gz QBHHRYQVVVWYCO-GFCCVEGCSA-N 1 1 393.396 1.075 50 5 GDBAMO COC(=O)c1cc([N+](=O)[O-])ccc1NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1 ZINC000024204637 207289635 /nfs/dbraw/zinc/28/96/35/207289635.db2.gz PAKRQWLPEBHZDK-SUMWQHHRSA-N 1 1 379.413 1.531 50 5 GDBAMO COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2cc[nH+]c(N(C)C)n2)CC1 ZINC000072292433 570492739 /nfs/dbraw/zinc/49/27/39/570492739.db2.gz FLUXDKFKJZZLKV-UHFFFAOYSA-N 1 1 386.412 1.564 50 5 GDBAMO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCCCC3)C2)cc1[N+](=O)[O-] ZINC000004474132 570798658 /nfs/dbraw/zinc/79/86/58/570798658.db2.gz YJLNAUJGWGPKHA-UHFFFAOYSA-N 1 1 396.469 1.180 50 5 GDBAMO CCCC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004701884 570842450 /nfs/dbraw/zinc/84/24/50/570842450.db2.gz DZDGINKCFNPUFL-UHFFFAOYSA-N 1 1 393.463 1.934 50 5 GDBAMO NC(=O)c1ccc(NCCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 ZINC000032760692 570796060 /nfs/dbraw/zinc/79/60/60/570796060.db2.gz NGXBHOHOCORONQ-UHFFFAOYSA-N 1 1 385.428 1.108 50 5 GDBAMO O=C1[C@H]2CCCCN2C(=O)N1CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019911483 207169382 /nfs/dbraw/zinc/16/93/82/207169382.db2.gz GPIAAPGFNDKAPX-QGZVFWFLSA-N 1 1 387.440 1.534 50 5 GDBAMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012743065 570986901 /nfs/dbraw/zinc/98/69/01/570986901.db2.gz GSYNMZHRNMQBQC-UHFFFAOYSA-N 1 1 385.428 1.719 50 5 GDBAMO Nc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc(N2CCOCC2)c1[N+](=O)[O-] ZINC000020292250 207187337 /nfs/dbraw/zinc/18/73/37/207187337.db2.gz MKLISSWTXHIHER-UHFFFAOYSA-N 1 1 399.455 1.126 50 5 GDBAMO COc1cc(CCNC(=O)CCCC[NH+]2CCOCC2)c([N+](=O)[O-])cc1OC ZINC000170624895 570881018 /nfs/dbraw/zinc/88/10/18/570881018.db2.gz DRUNIWASYIIROM-UHFFFAOYSA-N 1 1 395.456 1.773 50 5 GDBAMO O=C1[C@@H]2CCCCN2C(=O)N1CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019911481 207170139 /nfs/dbraw/zinc/17/01/39/207170139.db2.gz GPIAAPGFNDKAPX-KRWDZBQOSA-N 1 1 387.440 1.534 50 5 GDBAMO CC[NH+]1CCN(c2cc(N3CCN(C(C)=O)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000005027845 206584493 /nfs/dbraw/zinc/58/44/93/206584493.db2.gz KZDAAQBDGCDWCN-CQSZACIVSA-N 1 1 393.463 1.933 50 5 GDBAMO C[C@@H]1C[C@@H](C)CN(c2nc(NCCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])C1 ZINC000020461513 207195984 /nfs/dbraw/zinc/19/59/84/207195984.db2.gz NEICZCYPVJXYTM-ZIAGYGMSSA-N 1 1 393.492 1.584 50 5 GDBAMO Nc1nc(NCCC[NH+]2CCOCC2)nc(N2CCCCCC2)c1[N+](=O)[O-] ZINC000020479642 207196102 /nfs/dbraw/zinc/19/61/02/207196102.db2.gz TZDUOXQLJQZPJI-UHFFFAOYSA-N 1 1 379.465 1.482 50 5 GDBAMO Nc1nc(NCCC[NH+]2CCOCC2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-] ZINC000020325654 207188023 /nfs/dbraw/zinc/18/80/23/207188023.db2.gz BOFBGGWXWFWVCE-UHFFFAOYSA-N 1 1 391.407 1.984 50 5 GDBAMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1 ZINC000013041873 136200997 /nfs/dbraw/zinc/20/09/97/136200997.db2.gz AVYOXRULIZVXQJ-UHFFFAOYSA-N 1 1 382.486 1.911 50 5 GDBAMO C[C@@H]1C[C@H](C)CN(c2nc(NCCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])C1 ZINC000013787248 570678180 /nfs/dbraw/zinc/67/81/80/570678180.db2.gz NEICZCYPVJXYTM-OKILXGFUSA-N 1 1 393.492 1.584 50 5 GDBAMO C[NH+]1CCN(C(=O)COc2ccc([S@@](=O)C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000019863585 208806600 /nfs/dbraw/zinc/80/66/00/208806600.db2.gz JUDCOIBCCDGNOG-SANMLTNESA-N 1 1 395.359 1.375 50 5 GDBAMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000012789179 136200562 /nfs/dbraw/zinc/20/05/62/136200562.db2.gz BLUXEINFOIBTCP-UHFFFAOYSA-N 1 1 385.428 1.719 50 5 GDBAMO Nc1nc(NCCC[NH+]2CCOCC2)nc(Nc2ccccc2F)c1[N+](=O)[O-] ZINC000020292740 207185323 /nfs/dbraw/zinc/18/53/23/207185323.db2.gz UURXWXGXAWWKQC-UHFFFAOYSA-N 1 1 391.407 1.984 50 5 GDBAMO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc(N2CCOCC2)c1[N+](=O)[O-] ZINC000038488491 207307538 /nfs/dbraw/zinc/30/75/38/207307538.db2.gz IZUWCUNNBXAGNC-UHFFFAOYSA-N 1 1 398.467 1.852 50 5 GDBAMO CCCCOC[C@@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000019418294 210248056 /nfs/dbraw/zinc/24/80/56/210248056.db2.gz WPTDIOVWVGGHEZ-HNNXBMFYSA-N 1 1 382.417 1.803 50 5 GDBAMO O=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)Nc1cc([N+](=O)[O-])ccc1F ZINC000069585928 211038830 /nfs/dbraw/zinc/03/88/30/211038830.db2.gz MJJTUQQZOCVEKE-MLGOLLRUSA-N 1 1 382.392 1.593 50 5 GDBAMO O=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)Nc1cc([N+](=O)[O-])ccc1F ZINC000069585925 211038258 /nfs/dbraw/zinc/03/82/58/211038258.db2.gz MJJTUQQZOCVEKE-WBMJQRKESA-N 1 1 382.392 1.593 50 5 GDBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccnc3)[C@@H]2C1 ZINC000035870243 570468220 /nfs/dbraw/zinc/46/82/20/570468220.db2.gz DUAIGFHZVAEYON-HKUYNNGSSA-N 1 1 381.436 1.599 50 5 GDBAMO O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000012776629 210006827 /nfs/dbraw/zinc/00/68/27/210006827.db2.gz PRVYCKWPMPBNFV-UHFFFAOYSA-N 1 1 391.449 1.906 50 5 GDBAMO O=[N+]([O-])c1c2nonc2c(N2CC[NH+](CCO)CC2)cc1NCc1ccccc1 ZINC000020083429 210314117 /nfs/dbraw/zinc/31/41/17/210314117.db2.gz KUTDPKASHZHADX-UHFFFAOYSA-N 1 1 398.423 1.857 50 5 GDBAMO O=C1Nc2ncccc2O[C@H]1CC[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000063110740 136156316 /nfs/dbraw/zinc/15/63/16/136156316.db2.gz AFHVZMLLQIGOIT-KRWDZBQOSA-N 1 1 383.408 1.902 50 5 GDBAMO O=C(C[N@H+]1CCCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1)N1CCCC1 ZINC000024691800 570279194 /nfs/dbraw/zinc/27/91/94/570279194.db2.gz YRZSRBYXRRNYAS-UHFFFAOYSA-N 1 1 375.429 1.757 50 5 GDBAMO O=C(C[N@@H+]1CCCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1)N1CCCC1 ZINC000024691800 570279199 /nfs/dbraw/zinc/27/91/99/570279199.db2.gz YRZSRBYXRRNYAS-UHFFFAOYSA-N 1 1 375.429 1.757 50 5 GDBAMO O=[N+]([O-])c1ccc(NCCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 ZINC000023888244 570333700 /nfs/dbraw/zinc/33/37/00/570333700.db2.gz DZJUZYAWTMUMPY-UHFFFAOYSA-N 1 1 387.400 1.917 50 5 GDBAMO CCOC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004701026 570842402 /nfs/dbraw/zinc/84/24/02/570842402.db2.gz CTMLWUFHAYVLSJ-UHFFFAOYSA-N 1 1 395.435 1.764 50 5 GDBAMO CC(C)[C@H](CNC(=O)NCCNc1ccc([N+](=O)[O-])cc1)[NH+]1CCOCC1 ZINC000027369705 571009531 /nfs/dbraw/zinc/00/95/31/571009531.db2.gz GGWALLWVACRWGX-KRWDZBQOSA-N 1 1 379.461 1.663 50 5 GDBAMO Nc1nc(N2CCOCC2)nc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000016757503 210196559 /nfs/dbraw/zinc/19/65/59/210196559.db2.gz PLUHORYJHFHQGV-UHFFFAOYSA-N 1 1 399.455 1.126 50 5 GDBAMO O=C1C[C@@H]2O[C@H]([N+](=O)[O-])C=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@@H]5[C@H]2[C@H]3C[C@H]46 ZINC000257347679 212028303 /nfs/dbraw/zinc/02/83/03/212028303.db2.gz PRXAMJZPVTYMEL-MNGYXTINSA-N 1 1 379.416 1.695 50 5 GDBAMO C[C@H]1C[C@H](C)CN(c2nc(NCCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])C1 ZINC000020461520 210338099 /nfs/dbraw/zinc/33/80/99/210338099.db2.gz NEICZCYPVJXYTM-KBPBESRZSA-N 1 1 393.492 1.584 50 5 GDBAMO COC(=O)c1cc([N+](=O)[O-])ccc1NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1 ZINC000024204622 570475183 /nfs/dbraw/zinc/47/51/83/570475183.db2.gz PAKRQWLPEBHZDK-DYVFJYSZSA-N 1 1 379.413 1.531 50 5 GDBAMO O=C(NCCC[NH+]1CCOCC1)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000020625097 210353544 /nfs/dbraw/zinc/35/35/44/210353544.db2.gz YEJPWFRQBBJYDO-OAHLLOKOSA-N 1 1 377.445 1.045 50 5 GDBAMO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCC[NH+]1CCOCC1 ZINC000025499422 570756011 /nfs/dbraw/zinc/75/60/11/570756011.db2.gz OMDNBSCXIFLFDH-UHFFFAOYSA-N 1 1 398.485 1.514 50 5 GDBAMO O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000023074990 570901665 /nfs/dbraw/zinc/90/16/65/570901665.db2.gz OWOIKDNYDJYPMZ-UHFFFAOYSA-N 1 1 385.428 1.719 50 5 GDBAMO C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)C1 ZINC000015173508 570786665 /nfs/dbraw/zinc/78/66/65/570786665.db2.gz QUJKLYHJOXGERH-CQSZACIVSA-N 1 1 382.486 1.767 50 5 GDBAMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)NCCNc1ccc([N+](=O)[O-])cn1 ZINC000004698564 570842842 /nfs/dbraw/zinc/84/28/42/570842842.db2.gz ADZGECUNJWFHSN-UHFFFAOYSA-N 1 1 398.467 1.336 50 5 GDBAMO Cn1cc[nH+]c1N1CCC(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000170613260 570871439 /nfs/dbraw/zinc/87/14/39/570871439.db2.gz FXUDTFYLOURTEE-UHFFFAOYSA-N 1 1 399.860 1.929 50 5 GDBAMO Nc1nc(NCCC[NH+]2CCOCC2)nc(NCc2ccco2)c1[N+](=O)[O-] ZINC000020228288 210324573 /nfs/dbraw/zinc/32/45/73/210324573.db2.gz PHDOIYXWHLQRJA-UHFFFAOYSA-N 1 1 377.405 1.306 50 5 GDBAMO O=C(NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1)Nc1cc([N+](=O)[O-])ccc1F ZINC000069585934 211039109 /nfs/dbraw/zinc/03/91/09/211039109.db2.gz MJJTUQQZOCVEKE-LRDDRELGSA-N 1 1 382.392 1.593 50 5 GDBAMO Nc1nc(NCCC[NH+]2CCOCC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-] ZINC000020289602 210327406 /nfs/dbraw/zinc/32/74/06/210327406.db2.gz IRZSVBPKDLTGRF-UHFFFAOYSA-N 1 1 391.407 1.984 50 5 GDBAMO O=c1[nH]nc(-c2ccc(N3CC[NH+](CCO)CC3)c([N+](=O)[O-])c2)c2ccccc12 ZINC000019856982 210303842 /nfs/dbraw/zinc/30/38/42/210303842.db2.gz JVGZJWWLNKHHPR-UHFFFAOYSA-N 1 1 395.419 1.613 50 5 GDBAMO O=[N+]([O-])c1c(NCCC[NH+]2CCN(c3ncccn3)CC2)nc2sccn21 ZINC000012519835 136200293 /nfs/dbraw/zinc/20/02/93/136200293.db2.gz DSZUXAINRKELIK-UHFFFAOYSA-N 1 1 388.457 1.718 50 5 GDBAMO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000032935796 570947878 /nfs/dbraw/zinc/94/78/78/570947878.db2.gz WBSPLRROWYEURS-UHFFFAOYSA-N 1 1 383.470 1.636 50 5 GDBAMO C[N@@H+](CCNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1Br)C1CC1 ZINC000072307545 530805699 /nfs/dbraw/zinc/80/56/99/530805699.db2.gz MMLMSHYYCJDDGY-UHFFFAOYSA-N 1 1 396.238 1.869 50 5 GDBAMO COC(=O)c1cc([N+](=O)[O-])ccc1NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1 ZINC000024204626 570475103 /nfs/dbraw/zinc/47/51/03/570475103.db2.gz PAKRQWLPEBHZDK-CXAGYDPISA-N 1 1 379.413 1.531 50 5 GDBAMO COCCNc1nc(N)c([N+](=O)[O-])c(N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000054147617 570450575 /nfs/dbraw/zinc/45/05/75/570450575.db2.gz IWYVVMSWSRXNNQ-UHFFFAOYSA-N 1 1 387.444 1.348 50 5 GDBAMO O=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1c[nH]c2ccc([N+](=O)[O-])cc21 ZINC000058438298 222053733 /nfs/dbraw/zinc/05/37/33/222053733.db2.gz PLIDCTWONUANTN-FZKQIMNGSA-N 1 1 388.424 1.543 50 5 GDBAMO C[C@H](OC(=O)CCCC[NH+]1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000170619477 570876725 /nfs/dbraw/zinc/87/67/25/570876725.db2.gz LXTJGVPMZSQXOH-AWEZNQCLSA-N 1 1 379.413 1.968 50 5 GDBAMO Cc1nc(N2CC[NH+](CCO)CC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-] ZINC000036708765 570798126 /nfs/dbraw/zinc/79/81/26/570798126.db2.gz ZOQBMJWBCOZSND-UHFFFAOYSA-N 1 1 376.392 1.690 50 5 GDBAMO C[C@H]1CCCN(S(=O)(=O)c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)C1 ZINC000015173510 570786580 /nfs/dbraw/zinc/78/65/80/570786580.db2.gz QUJKLYHJOXGERH-AWEZNQCLSA-N 1 1 382.486 1.767 50 5 GDBAMO C[N@@H+]1CCN(c2nc3ccccn3c2[N+](=O)[O-])[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000084240624 571010587 /nfs/dbraw/zinc/01/05/87/571010587.db2.gz XOMCEAZQCYHLRD-ZDUSSCGKSA-N 1 1 390.444 1.888 50 5 GDBAMO C[N@H+]1CCN(c2nc3ccccn3c2[N+](=O)[O-])[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000084240624 571010590 /nfs/dbraw/zinc/01/05/90/571010590.db2.gz XOMCEAZQCYHLRD-ZDUSSCGKSA-N 1 1 390.444 1.888 50 5 GDBAMO COc1ccc(OC)c(Nc2nc(N3CC[NH+](C)CC3)nc(N)c2[N+](=O)[O-])c1 ZINC000009245497 221075801 /nfs/dbraw/zinc/07/58/01/221075801.db2.gz NSXLARLBMKAFJE-UHFFFAOYSA-N 1 1 389.416 1.480 50 5 GDBAMO O=C(C1CC[NH+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1)N1CCOCC1 ZINC000049590374 222000423 /nfs/dbraw/zinc/00/04/23/222000423.db2.gz JFOKSISSRVRONC-UHFFFAOYSA-N 1 1 391.424 1.532 50 5 GDBAMO CC(C)[C@@H](CNC(=O)NCCNc1ccc([N+](=O)[O-])cc1)[NH+]1CCOCC1 ZINC000027369699 571009630 /nfs/dbraw/zinc/00/96/30/571009630.db2.gz GGWALLWVACRWGX-QGZVFWFLSA-N 1 1 379.461 1.663 50 5 GDBAMO Cc1c(NC(=O)NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)cccc1[N+](=O)[O-] ZINC000058086155 222040104 /nfs/dbraw/zinc/04/01/04/222040104.db2.gz XBJBSSALICEEPA-PBHICJAKSA-N 1 1 378.429 1.762 50 5 GDBAMO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCCC[NH+]1CCOCC1 ZINC000023055107 570342121 /nfs/dbraw/zinc/34/21/21/570342121.db2.gz MACSJMLMZKUMJQ-UHFFFAOYSA-N 1 1 379.460 1.993 50 5 GDBAMO CC[NH+]1CCN(C(=O)[C@H](C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 ZINC000032860284 570860654 /nfs/dbraw/zinc/86/06/54/570860654.db2.gz QBHHRYQVVVWYCO-LBPRGKRZSA-N 1 1 393.396 1.075 50 5 GDBAMO C[N@@H+]1CCN(c2nc3ccccn3c2[N+](=O)[O-])[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000084240621 571010447 /nfs/dbraw/zinc/01/04/47/571010447.db2.gz XOMCEAZQCYHLRD-CYBMUJFWSA-N 1 1 390.444 1.888 50 5 GDBAMO C[N@H+]1CCN(c2nc3ccccn3c2[N+](=O)[O-])[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000084240621 571010448 /nfs/dbraw/zinc/01/04/48/571010448.db2.gz XOMCEAZQCYHLRD-CYBMUJFWSA-N 1 1 390.444 1.888 50 5 GDBAMO CC(C)C(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004624272 570701348 /nfs/dbraw/zinc/70/13/48/570701348.db2.gz GCJBCHLHLPSVPF-UHFFFAOYSA-N 1 1 393.463 1.790 50 5 GDBAMO O=C(NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)Nc1cc([N+](=O)[O-])ccc1F ZINC000069585938 222175473 /nfs/dbraw/zinc/17/54/73/222175473.db2.gz MJJTUQQZOCVEKE-BLLLJJGKSA-N 1 1 382.392 1.593 50 5 GDBAMO O=C1C[C@@H]2O[C@H]([N+](=O)[O-])C=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 ZINC000071782841 222197799 /nfs/dbraw/zinc/19/77/99/222197799.db2.gz PRXAMJZPVTYMEL-XGQIMFJTSA-N 1 1 379.416 1.695 50 5 GDBAMO CC[NH+]1CCN(c2cc(N3CCN(C(C)=O)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000005027846 570398435 /nfs/dbraw/zinc/39/84/35/570398435.db2.gz KZDAAQBDGCDWCN-AWEZNQCLSA-N 1 1 393.463 1.933 50 5 GDBAMO C[C@@H]1CN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C[C@H](C)[N@@H+]1C ZINC000170597578 570855563 /nfs/dbraw/zinc/85/55/63/570855563.db2.gz IEUADSVNLDSMTA-BETUJISGSA-N 1 1 376.413 1.834 50 5 GDBAMO