smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(NC(=O)C[N@@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420348391 1194222480 /nfs/dbraw/zinc/22/24/80/1194222480.db2.gz LFYANAJRKVOPGH-AWEZNQCLSA-N 2 2 377.445 0.912 20 5 GCBDLP CCOc1ccc(NC(=O)C[N@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420348391 1194222483 /nfs/dbraw/zinc/22/24/83/1194222483.db2.gz LFYANAJRKVOPGH-AWEZNQCLSA-N 2 2 377.445 0.912 20 5 GCBDLP O=[N+]([O-])c1cccc(S(=O)(=O)NCC[NH2+][C@@H](C2CC2)[C@H]2C[NH2+]CCO2)c1 ZINC000422938351 1194709945 /nfs/dbraw/zinc/70/99/45/1194709945.db2.gz PLBNRGYVYLGIOK-CVEARBPZSA-N 2 2 384.458 0.230 20 5 GCBDLP O=[N+]([O-])c1ccccc1S(=O)(=O)NCC[NH2+][C@H](C1CC1)[C@H]1C[NH2+]CCO1 ZINC000422984778 1194715614 /nfs/dbraw/zinc/71/56/14/1194715614.db2.gz ZDZZNAMZLHCFCJ-GDBMZVCRSA-N 2 2 384.458 0.230 20 5 GCBDLP COc1ccc(NC(=O)C[N@@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430599691 1185679240 /nfs/dbraw/zinc/67/92/40/1185679240.db2.gz GIPUCHYPCIASOS-GFCCVEGCSA-N 2 2 379.417 0.329 20 5 GCBDLP COc1ccc(NC(=O)C[N@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430599691 1185679244 /nfs/dbraw/zinc/67/92/44/1185679244.db2.gz GIPUCHYPCIASOS-GFCCVEGCSA-N 2 2 379.417 0.329 20 5 GCBDLP COc1ccc(NC(=O)[C@H](C)[N@@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420349102 1194222959 /nfs/dbraw/zinc/22/29/59/1194222959.db2.gz NSPATQVDNVXIGV-UONOGXRCSA-N 2 2 377.445 0.910 20 5 GCBDLP COc1ccc(NC(=O)[C@H](C)[N@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420349102 1194222960 /nfs/dbraw/zinc/22/29/60/1194222960.db2.gz NSPATQVDNVXIGV-UONOGXRCSA-N 2 2 377.445 0.910 20 5 GCBDLP COC(=O)C(C(=O)OC)c1ncc(NC(=[NH2+])N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC001168736862 1199895372 /nfs/dbraw/zinc/89/53/72/1199895372.db2.gz QLHWVUOVFYJDCR-UHFFFAOYSA-N 2 2 394.388 0.013 20 5 GCBDLP COc1ccc(NC(=O)C[N@@H+]2CCC[C@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430599695 1185678918 /nfs/dbraw/zinc/67/89/18/1185678918.db2.gz GIPUCHYPCIASOS-LBPRGKRZSA-N 2 2 379.417 0.329 20 5 GCBDLP COc1ccc(NC(=O)C[N@H+]2CCC[C@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430599695 1185678924 /nfs/dbraw/zinc/67/89/24/1185678924.db2.gz GIPUCHYPCIASOS-LBPRGKRZSA-N 2 2 379.417 0.329 20 5 GCBDLP Cc1cccc([N+](=O)[O-])c1NC(=O)C[N@@H+]1CCC[C@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000430640427 1185843421 /nfs/dbraw/zinc/84/34/21/1185843421.db2.gz KDLROHFBJXUXHC-HNNXBMFYSA-N 2 2 389.456 0.986 20 5 GCBDLP Cc1cccc([N+](=O)[O-])c1NC(=O)C[N@H+]1CCC[C@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000430640427 1185843430 /nfs/dbraw/zinc/84/34/30/1185843430.db2.gz KDLROHFBJXUXHC-HNNXBMFYSA-N 2 2 389.456 0.986 20 5 GCBDLP CC[NH+]1CCC([N@@H+]2CCCN(C(=O)NCCn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000422193606 1194454035 /nfs/dbraw/zinc/45/40/35/1194454035.db2.gz SBGDCIKXCXSUCU-UHFFFAOYSA-N 2 2 393.492 0.993 20 5 GCBDLP CC[NH+]1CCC([N@H+]2CCCN(C(=O)NCCn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000422193606 1194454037 /nfs/dbraw/zinc/45/40/37/1194454037.db2.gz SBGDCIKXCXSUCU-UHFFFAOYSA-N 2 2 393.492 0.993 20 5 GCBDLP CNc1nccc(C(=O)N(C)[C@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)c1[N+](=O)[O-] ZINC000594288623 1200735401 /nfs/dbraw/zinc/73/54/01/1200735401.db2.gz DQWMQUIQLGUUPO-AWEZNQCLSA-N 2 2 376.461 1.272 20 5 GCBDLP CNc1nccc(C(=O)N(C)[C@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)c1[N+](=O)[O-] ZINC000594288623 1200735409 /nfs/dbraw/zinc/73/54/09/1200735409.db2.gz DQWMQUIQLGUUPO-AWEZNQCLSA-N 2 2 376.461 1.272 20 5 GCBDLP COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@@H+]1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000430665395 1185928114 /nfs/dbraw/zinc/92/81/14/1185928114.db2.gz MRKJVRVMCHAVHW-LBPRGKRZSA-N 2 2 379.417 0.329 20 5 GCBDLP COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+]1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000430665395 1185928118 /nfs/dbraw/zinc/92/81/18/1185928118.db2.gz MRKJVRVMCHAVHW-LBPRGKRZSA-N 2 2 379.417 0.329 20 5 GCBDLP O=[N+]([O-])c1ccccc1S(=O)(=O)NCC[NH2+][C@@H](C1CC1)[C@H]1C[NH2+]CCO1 ZINC000422984781 1194715499 /nfs/dbraw/zinc/71/54/99/1194715499.db2.gz ZDZZNAMZLHCFCJ-ZBFHGGJFSA-N 2 2 384.458 0.230 20 5 GCBDLP CNc1nccc(C(=O)N(C)[C@@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)c1[N+](=O)[O-] ZINC000594288624 1200735641 /nfs/dbraw/zinc/73/56/41/1200735641.db2.gz DQWMQUIQLGUUPO-CQSZACIVSA-N 2 2 376.461 1.272 20 5 GCBDLP CNc1nccc(C(=O)N(C)[C@@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)c1[N+](=O)[O-] ZINC000594288624 1200735645 /nfs/dbraw/zinc/73/56/45/1200735645.db2.gz DQWMQUIQLGUUPO-CQSZACIVSA-N 2 2 376.461 1.272 20 5 GCBDLP O=C(NCC[NH+]1CCC1)c1ccc(C(=O)NCC[NH+]2CCC2)c([N+](=O)[O-])c1 ZINC000505404776 1194837101 /nfs/dbraw/zinc/83/71/01/1194837101.db2.gz IRTHEMJPOIBCJR-UHFFFAOYSA-N 2 2 375.429 0.466 20 5 GCBDLP COC(=O)C(C(=O)OC)c1cc(-n2c[nH+]cc2C[C@@H]([NH3+])CO)ccc1[N+](=O)[O-] ZINC001169076415 1201931526 /nfs/dbraw/zinc/93/15/26/1201931526.db2.gz SFBKQTFDQWXTAW-SNVBAGLBSA-N 2 2 392.368 0.072 20 5 GCBDLP COc1ccc(NC(=O)[C@@H](C)[N@@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420349101 1194223057 /nfs/dbraw/zinc/22/30/57/1194223057.db2.gz NSPATQVDNVXIGV-KGLIPLIRSA-N 2 2 377.445 0.910 20 5 GCBDLP COc1ccc(NC(=O)[C@@H](C)[N@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420349101 1194223061 /nfs/dbraw/zinc/22/30/61/1194223061.db2.gz NSPATQVDNVXIGV-KGLIPLIRSA-N 2 2 377.445 0.910 20 5 GCBDLP O=[N+]([O-])c1ccccc1S(=O)(=O)NCC[NH2+][C@H](C1CC1)[C@@H]1C[NH2+]CCO1 ZINC000422984779 1194715426 /nfs/dbraw/zinc/71/54/26/1194715426.db2.gz ZDZZNAMZLHCFCJ-GOEBONIOSA-N 2 2 384.458 0.230 20 5 GCBDLP NC(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC000448932601 1196840689 /nfs/dbraw/zinc/84/06/89/1196840689.db2.gz KGGGEQAQMSPLCV-OAHLLOKOSA-N 2 2 386.412 0.850 20 5 GCBDLP NC(=O)[C@H]1CCC[N@H+]1CCCNC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC000448932601 1196840698 /nfs/dbraw/zinc/84/06/98/1196840698.db2.gz KGGGEQAQMSPLCV-OAHLLOKOSA-N 2 2 386.412 0.850 20 5 GCBDLP CNc1nccc(C(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000582794280 1200739411 /nfs/dbraw/zinc/73/94/11/1200739411.db2.gz IHJDGAPHXDZGNT-UHFFFAOYSA-N 2 2 376.461 1.320 20 5 GCBDLP C[NH+]1CCN(C(=O)CC[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000282641044 1201616995 /nfs/dbraw/zinc/61/69/95/1201616995.db2.gz BQFNVMKBQHJVOV-UHFFFAOYSA-N 2 2 389.456 0.517 20 5 GCBDLP C[NH+]1CCN(CC(=O)Nc2cc(N3CC[NH+](C)CC3)ccc2[N+](=O)[O-])CC1 ZINC000771565599 1202149705 /nfs/dbraw/zinc/14/97/05/1202149705.db2.gz DWEYTXYZBBMPBE-UHFFFAOYSA-N 2 2 376.461 0.533 20 5 GCBDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000154919085 1184501193 /nfs/dbraw/zinc/50/11/93/1184501193.db2.gz AMQWJLOSNBOHAI-UHFFFAOYSA-N 2 2 391.472 0.809 20 5 GCBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000154919085 1184501199 /nfs/dbraw/zinc/50/11/99/1184501199.db2.gz AMQWJLOSNBOHAI-UHFFFAOYSA-N 2 2 391.472 0.809 20 5 GCBDLP [NH3+]CCNC(=O)[C@@H]1CCC[N@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000581667423 1185828733 /nfs/dbraw/zinc/82/87/33/1185828733.db2.gz SETQVLKCBKGIJQ-CYBMUJFWSA-N 2 2 384.458 0.155 20 5 GCBDLP [NH3+]CCNC(=O)[C@@H]1CCC[N@@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000581667423 1185828738 /nfs/dbraw/zinc/82/87/38/1185828738.db2.gz SETQVLKCBKGIJQ-CYBMUJFWSA-N 2 2 384.458 0.155 20 5 GCBDLP O=[N+]([O-])c1cnn(C2CC([NH2+][C@H]3CCCN(CC[NH+]4CCOCC4)C3)C2)c1 ZINC000895686022 1196107805 /nfs/dbraw/zinc/10/78/05/1196107805.db2.gz QAMIEONJIKCOOL-GTPINHCMSA-N 2 2 378.477 0.881 20 5 GCBDLP COc1ccc(NC(=O)[C@@H](C)[N@@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420349103 1194223263 /nfs/dbraw/zinc/22/32/63/1194223263.db2.gz NSPATQVDNVXIGV-ZIAGYGMSSA-N 2 2 377.445 0.910 20 5 GCBDLP COc1ccc(NC(=O)[C@@H](C)[N@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420349103 1194223267 /nfs/dbraw/zinc/22/32/67/1194223267.db2.gz NSPATQVDNVXIGV-ZIAGYGMSSA-N 2 2 377.445 0.910 20 5 GCBDLP COc1cc(C[NH2+][C@H]2CCN(CC[NH+]3CCOCC3)C2)c([N+](=O)[O-])cc1O ZINC001177804820 1205777106 /nfs/dbraw/zinc/77/71/06/1205777106.db2.gz SZQMCBVBJFIRKK-HNNXBMFYSA-N 2 2 380.445 0.805 20 5 GCBDLP CCn1cc(S(=O)(=O)N[C@@H](C)C[N@H+](C)CCC[NH+](C)C)c([N+](=O)[O-])n1 ZINC000594802945 530883346 /nfs/dbraw/zinc/88/33/46/530883346.db2.gz FJIZWTPUMMZPMG-LBPRGKRZSA-N 2 2 376.483 0.362 20 5 GCBDLP CCn1cc(S(=O)(=O)N[C@@H](C)C[N@@H+](C)CCC[NH+](C)C)c([N+](=O)[O-])n1 ZINC000594802945 530883349 /nfs/dbraw/zinc/88/33/49/530883349.db2.gz FJIZWTPUMMZPMG-LBPRGKRZSA-N 2 2 376.483 0.362 20 5 GCBDLP CCOc1ccc(NC(=O)C[N@@H+]2CCC[C@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430601964 1185681127 /nfs/dbraw/zinc/68/11/27/1185681127.db2.gz FPILNLRFTVECSK-ZDUSSCGKSA-N 2 2 393.444 0.719 20 5 GCBDLP CCOc1ccc(NC(=O)C[N@H+]2CCC[C@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430601964 1185681132 /nfs/dbraw/zinc/68/11/32/1185681132.db2.gz FPILNLRFTVECSK-ZDUSSCGKSA-N 2 2 393.444 0.719 20 5 GCBDLP CCOc1ccc(NC(=O)C[N@@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430601963 1185681292 /nfs/dbraw/zinc/68/12/92/1185681292.db2.gz FPILNLRFTVECSK-CYBMUJFWSA-N 2 2 393.444 0.719 20 5 GCBDLP CCOc1ccc(NC(=O)C[N@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1 ZINC000430601963 1185681296 /nfs/dbraw/zinc/68/12/96/1185681296.db2.gz FPILNLRFTVECSK-CYBMUJFWSA-N 2 2 393.444 0.719 20 5 GCBDLP O=C(C[N@@H+]1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1)Nc1ccccc1[N+](=O)[O-] ZINC000430624245 1185809023 /nfs/dbraw/zinc/80/90/23/1185809023.db2.gz OJGYNUAXWSMSFV-CQSZACIVSA-N 2 2 375.429 0.677 20 5 GCBDLP O=C(C[N@H+]1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1)Nc1ccccc1[N+](=O)[O-] ZINC000430624245 1185809028 /nfs/dbraw/zinc/80/90/28/1185809028.db2.gz OJGYNUAXWSMSFV-CQSZACIVSA-N 2 2 375.429 0.677 20 5 GCBDLP [NH3+]CCNC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000430652162 1185876495 /nfs/dbraw/zinc/87/64/95/1185876495.db2.gz XGNJHTHLHMFLLK-LLVKDONJSA-N 2 2 383.836 0.974 20 5 GCBDLP [NH3+]CCNC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000430652162 1185876505 /nfs/dbraw/zinc/87/65/05/1185876505.db2.gz XGNJHTHLHMFLLK-LLVKDONJSA-N 2 2 383.836 0.974 20 5 GCBDLP COc1ccc(NC(=O)[C@H](C)[N@@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420349100 1194223397 /nfs/dbraw/zinc/22/33/97/1194223397.db2.gz NSPATQVDNVXIGV-KBPBESRZSA-N 2 2 377.445 0.910 20 5 GCBDLP COc1ccc(NC(=O)[C@H](C)[N@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420349100 1194223401 /nfs/dbraw/zinc/22/34/01/1194223401.db2.gz NSPATQVDNVXIGV-KBPBESRZSA-N 2 2 377.445 0.910 20 5 GCBDLP O=[N+]([O-])c1cccc(S(=O)(=O)NCC[NH2+][C@H](C2CC2)[C@@H]2C[NH2+]CCO2)c1 ZINC000422938358 1194709977 /nfs/dbraw/zinc/70/99/77/1194709977.db2.gz PLBNRGYVYLGIOK-JKSUJKDBSA-N 2 2 384.458 0.230 20 5 GCBDLP O=[N+]([O-])c1ccc(S(=O)(=O)NCC[NH2+][C@@H](C2CC2)[C@H]2C[NH2+]CCO2)cc1 ZINC000422951196 1194711933 /nfs/dbraw/zinc/71/19/33/1194711933.db2.gz ZVQCHGLCRZHMPX-CVEARBPZSA-N 2 2 384.458 0.230 20 5 GCBDLP O=C(CC[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1)N1CC[NH2+]CC1 ZINC000262259009 1196132532 /nfs/dbraw/zinc/13/25/32/1196132532.db2.gz XLFJQHCAKXKWBI-UHFFFAOYSA-N 2 2 381.458 0.236 20 5 GCBDLP [NH3+]CCC(=O)NC[C@@H]1CCCC[N@@H+]1CC(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000436069628 1194983838 /nfs/dbraw/zinc/98/38/38/1194983838.db2.gz YTXCDJAGCJKJHM-INIZCTEOSA-N 2 2 389.456 0.803 20 5 GCBDLP [NH3+]CCC(=O)NC[C@@H]1CCCC[N@H+]1CC(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000436069628 1194983839 /nfs/dbraw/zinc/98/38/39/1194983839.db2.gz YTXCDJAGCJKJHM-INIZCTEOSA-N 2 2 389.456 0.803 20 5 GCBDLP CN(C(=O)Cn1cnc([N+](=O)[O-])n1)[C@H]1CCCC[C@@H]1[N@H+](C)C1CC[NH+](C)CC1 ZINC000124807351 1189917058 /nfs/dbraw/zinc/91/70/58/1189917058.db2.gz WHVNPTIOCOEJOF-HOTGVXAUSA-N 2 2 393.492 0.982 20 5 GCBDLP CN(C(=O)Cn1cnc([N+](=O)[O-])n1)[C@H]1CCCC[C@@H]1[N@@H+](C)C1CC[NH+](C)CC1 ZINC000124807351 1189917059 /nfs/dbraw/zinc/91/70/59/1189917059.db2.gz WHVNPTIOCOEJOF-HOTGVXAUSA-N 2 2 393.492 0.982 20 5 GCBDLP CCOc1ccc(NC(=O)C[N@@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420348392 1194222729 /nfs/dbraw/zinc/22/27/29/1194222729.db2.gz LFYANAJRKVOPGH-CQSZACIVSA-N 2 2 377.445 0.912 20 5 GCBDLP CCOc1ccc(NC(=O)C[N@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1 ZINC000420348392 1194222731 /nfs/dbraw/zinc/22/27/31/1194222731.db2.gz LFYANAJRKVOPGH-CQSZACIVSA-N 2 2 377.445 0.912 20 5 GCBDLP O=[N+]([O-])c1cnn(C2CC([NH2+][C@@H]3CCCN(CC[NH+]4CCOCC4)C3)C2)c1 ZINC000895686023 1196107975 /nfs/dbraw/zinc/10/79/75/1196107975.db2.gz QAMIEONJIKCOOL-KLAILNCOSA-N 2 2 378.477 0.881 20 5 GCBDLP COC(=O)C(C(=O)OC)c1cc(NC(=[NH2+])N2CC[NH+](C)CC2)ccc1[N+](=O)[O-] ZINC001168746114 1199960421 /nfs/dbraw/zinc/96/04/21/1199960421.db2.gz CJLCNDDWWVSOLL-UHFFFAOYSA-N 2 2 393.400 0.618 20 5 GCBDLP NC(=[NH2+])N(c1ccc(N2CCOCC2)cc1)c1ncnc(C2C[NH2+]C2)c1[N+](=O)[O-] ZINC001170166947 1205488072 /nfs/dbraw/zinc/48/80/72/1205488072.db2.gz YIOMOPVJJXCDSC-UHFFFAOYSA-N 2 2 398.427 0.940 20 5 GCBDLP COc1cc(C[NH2+][C@@H]2CCN(CC[NH+]3CCOCC3)C2)c([N+](=O)[O-])cc1O ZINC001177804821 1205777062 /nfs/dbraw/zinc/77/70/62/1205777062.db2.gz SZQMCBVBJFIRKK-OAHLLOKOSA-N 2 2 380.445 0.805 20 5 GCBDLP O=C(C[N@@H+]1CCC[C@H](C(=O)N2CC[NH2+]CC2)C1)Nc1ccccc1[N+](=O)[O-] ZINC000430624244 1185808446 /nfs/dbraw/zinc/80/84/46/1185808446.db2.gz OJGYNUAXWSMSFV-AWEZNQCLSA-N 2 2 375.429 0.677 20 5 GCBDLP O=C(C[N@H+]1CCC[C@H](C(=O)N2CC[NH2+]CC2)C1)Nc1ccccc1[N+](=O)[O-] ZINC000430624244 1185808453 /nfs/dbraw/zinc/80/84/53/1185808453.db2.gz OJGYNUAXWSMSFV-AWEZNQCLSA-N 2 2 375.429 0.677 20 5 GCBDLP Cc1cccc([N+](=O)[O-])c1NC(=O)C[N@@H+]1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000430640428 1185844199 /nfs/dbraw/zinc/84/41/99/1185844199.db2.gz KDLROHFBJXUXHC-OAHLLOKOSA-N 2 2 389.456 0.986 20 5 GCBDLP Cc1cccc([N+](=O)[O-])c1NC(=O)C[N@H+]1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000430640428 1185844206 /nfs/dbraw/zinc/84/42/06/1185844206.db2.gz KDLROHFBJXUXHC-OAHLLOKOSA-N 2 2 389.456 0.986 20 5 GCBDLP O=[N+]([O-])c1ccccc1S(=O)(=O)NCC[NH2+][C@@H](C1CC1)[C@@H]1C[NH2+]CCO1 ZINC000422984780 1194715404 /nfs/dbraw/zinc/71/54/04/1194715404.db2.gz ZDZZNAMZLHCFCJ-HOCLYGCPSA-N 2 2 384.458 0.230 20 5 GCBDLP CN(C(=O)C[N@@H+]1CCCC[C@H]1CNC(=O)CC[NH3+])c1ccc([N+](=O)[O-])cc1 ZINC000436061321 1194983109 /nfs/dbraw/zinc/98/31/09/1194983109.db2.gz UCOOZSQGRSAEED-INIZCTEOSA-N 2 2 377.445 0.877 20 5 GCBDLP CN(C(=O)C[N@H+]1CCCC[C@H]1CNC(=O)CC[NH3+])c1ccc([N+](=O)[O-])cc1 ZINC000436061321 1194983111 /nfs/dbraw/zinc/98/31/11/1194983111.db2.gz UCOOZSQGRSAEED-INIZCTEOSA-N 2 2 377.445 0.877 20 5 GCBDLP [NH3+]CCC(=O)NC[C@H]1CCCC[N@@H+]1CC(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000436069629 1194984054 /nfs/dbraw/zinc/98/40/54/1194984054.db2.gz YTXCDJAGCJKJHM-MRXNPFEDSA-N 2 2 389.456 0.803 20 5 GCBDLP [NH3+]CCC(=O)NC[C@H]1CCCC[N@H+]1CC(=O)N1CCc2ccc([N+](=O)[O-])cc21 ZINC000436069629 1194984056 /nfs/dbraw/zinc/98/40/56/1194984056.db2.gz YTXCDJAGCJKJHM-MRXNPFEDSA-N 2 2 389.456 0.803 20 5 GCBDLP NC(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC000448932600 1196841113 /nfs/dbraw/zinc/84/11/13/1196841113.db2.gz KGGGEQAQMSPLCV-HNNXBMFYSA-N 2 2 386.412 0.850 20 5 GCBDLP NC(=O)[C@@H]1CCC[N@H+]1CCCNC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC000448932600 1196841117 /nfs/dbraw/zinc/84/11/17/1196841117.db2.gz KGGGEQAQMSPLCV-HNNXBMFYSA-N 2 2 386.412 0.850 20 5 GCBDLP COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@@H+]1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000430665393 1185927901 /nfs/dbraw/zinc/92/79/01/1185927901.db2.gz MRKJVRVMCHAVHW-GFCCVEGCSA-N 2 2 379.417 0.329 20 5 GCBDLP COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+]1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000430665393 1185927903 /nfs/dbraw/zinc/92/79/03/1185927903.db2.gz MRKJVRVMCHAVHW-GFCCVEGCSA-N 2 2 379.417 0.329 20 5 GCBDLP [NH3+]CCNC(=O)[C@H]1CCC[N@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000581667424 1187718811 /nfs/dbraw/zinc/71/88/11/1187718811.db2.gz SETQVLKCBKGIJQ-ZDUSSCGKSA-N 2 2 384.458 0.155 20 5 GCBDLP [NH3+]CCNC(=O)[C@H]1CCC[N@@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000581667424 1187718813 /nfs/dbraw/zinc/71/88/13/1187718813.db2.gz SETQVLKCBKGIJQ-ZDUSSCGKSA-N 2 2 384.458 0.155 20 5 GCBDLP C[NH+]1CCC([NH+]2CCC(NC(=O)NCCn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000150903897 1187915754 /nfs/dbraw/zinc/91/57/54/1187915754.db2.gz PYVGTPFUCIFDGQ-UHFFFAOYSA-N 2 2 379.465 0.649 20 5 GCBDLP O=[N+]([O-])c1cccc(S(=O)(=O)NCC[NH2+][C@@H](C2CC2)[C@@H]2C[NH2+]CCO2)c1 ZINC000422938353 1194709936 /nfs/dbraw/zinc/70/99/36/1194709936.db2.gz PLBNRGYVYLGIOK-HOTGVXAUSA-N 2 2 384.458 0.230 20 5 GCBDLP CN(C(=O)C[N@@H+]1CCCC[C@@H]1CNC(=O)CC[NH3+])c1ccc([N+](=O)[O-])cc1 ZINC000436061322 1194983014 /nfs/dbraw/zinc/98/30/14/1194983014.db2.gz UCOOZSQGRSAEED-MRXNPFEDSA-N 2 2 377.445 0.877 20 5 GCBDLP CN(C(=O)C[N@H+]1CCCC[C@@H]1CNC(=O)CC[NH3+])c1ccc([N+](=O)[O-])cc1 ZINC000436061322 1194983017 /nfs/dbraw/zinc/98/30/17/1194983017.db2.gz UCOOZSQGRSAEED-MRXNPFEDSA-N 2 2 377.445 0.877 20 5 GCBDLP Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCN(C(=O)C[NH+](C)C)CC1 ZINC000127572349 1186516393 /nfs/dbraw/zinc/51/63/93/1186516393.db2.gz BYSNRXGVUSPGJH-UHFFFAOYSA-N 2 2 377.445 0.938 20 5 GCBDLP CC[NH+]1CCC([N@@H+]2CCCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)CC2)CC1 ZINC000422014036 1194377920 /nfs/dbraw/zinc/37/79/20/1194377920.db2.gz FOXJUBNTKVFOHG-UHFFFAOYSA-N 2 2 391.472 0.775 20 5 GCBDLP CC[NH+]1CCC([N@H+]2CCCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)CC2)CC1 ZINC000422014036 1194377924 /nfs/dbraw/zinc/37/79/24/1194377924.db2.gz FOXJUBNTKVFOHG-UHFFFAOYSA-N 2 2 391.472 0.775 20 5 GCBDLP O=[N+]([O-])c1ccc(S(=O)(=O)NCC[NH2+][C@H](C2CC2)[C@H]2C[NH2+]CCO2)cc1 ZINC000422951198 1194711827 /nfs/dbraw/zinc/71/18/27/1194711827.db2.gz ZVQCHGLCRZHMPX-HZPDHXFCSA-N 2 2 384.458 0.230 20 5 GCBDLP CC[N@@H+]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C[C@H]1C ZINC000611084533 1201215344 /nfs/dbraw/zinc/21/53/44/1201215344.db2.gz CJESDELDFPLCBD-CQSZACIVSA-N 2 2 399.517 0.965 20 5 GCBDLP CC[N@H+]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C[C@H]1C ZINC000611084533 1201215347 /nfs/dbraw/zinc/21/53/47/1201215347.db2.gz CJESDELDFPLCBD-CQSZACIVSA-N 2 2 399.517 0.965 20 5 GCBDLP C[NH+]1CCN(c2cc(-c3nn[nH]n3)c([N+](=O)[O-])c(N3CC[NH+](C)CC3)c2)CC1 ZINC000736868144 599361894 /nfs/dbraw/zinc/36/18/94/599361894.db2.gz PHYSONGFDHWXPW-UHFFFAOYSA-N 2 2 387.448 0.279 20 5 GCBDLP [NH3+]CCNC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000430630506 1185818554 /nfs/dbraw/zinc/81/85/54/1185818554.db2.gz SGGDUWLOFCBTSK-NSHDSACASA-N 2 2 393.400 0.049 20 5 GCBDLP [NH3+]CCNC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000430630506 1185818562 /nfs/dbraw/zinc/81/85/62/1185818562.db2.gz SGGDUWLOFCBTSK-NSHDSACASA-N 2 2 393.400 0.049 20 5 GCBDLP [NH3+]CCNC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000430652165 1185876569 /nfs/dbraw/zinc/87/65/69/1185876569.db2.gz XGNJHTHLHMFLLK-NSHDSACASA-N 2 2 383.836 0.974 20 5 GCBDLP [NH3+]CCNC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000430652165 1185876578 /nfs/dbraw/zinc/87/65/78/1185876578.db2.gz XGNJHTHLHMFLLK-NSHDSACASA-N 2 2 383.836 0.974 20 5 GCBDLP CC[N@@H+]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C[C@@H]1C ZINC000611084530 1186057059 /nfs/dbraw/zinc/05/70/59/1186057059.db2.gz CJESDELDFPLCBD-AWEZNQCLSA-N 2 2 399.517 0.965 20 5 GCBDLP CC[N@H+]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C[C@@H]1C ZINC000611084530 1186057066 /nfs/dbraw/zinc/05/70/66/1186057066.db2.gz CJESDELDFPLCBD-AWEZNQCLSA-N 2 2 399.517 0.965 20 5 GCBDLP O=C(Nc1nc(N2CC[NH2+]CC2)n[nH]1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000584290068 1187027140 /nfs/dbraw/zinc/02/71/40/1187027140.db2.gz AVYUNMSEIIDBKB-UHFFFAOYSA-N 2 2 383.372 0.561 20 5 GCBDLP C[NH+]1CCC2(CC1)NC(=O)N(C[NH+]1CCC(n3ccc([N+](=O)[O-])n3)CC1)C2=O ZINC000782860798 1187919620 /nfs/dbraw/zinc/91/96/20/1187919620.db2.gz PTXNFXLLHIJVMW-UHFFFAOYSA-N 2 2 391.432 0.402 20 5 GCBDLP CC[NH+]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000104731178 1189490527 /nfs/dbraw/zinc/49/05/27/1189490527.db2.gz HAYBNMRYCKFTOX-UHFFFAOYSA-N 2 2 385.490 0.577 20 5 GCBDLP O=[N+]([O-])c1ccc(S(=O)(=O)NCC[NH2+][C@H](C2CC2)[C@@H]2C[NH2+]CCO2)cc1 ZINC000422951199 1194712034 /nfs/dbraw/zinc/71/20/34/1194712034.db2.gz ZVQCHGLCRZHMPX-JKSUJKDBSA-N 2 2 384.458 0.230 20 5 GCBDLP [NH3+]CCNC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000430630502 1185818515 /nfs/dbraw/zinc/81/85/15/1185818515.db2.gz SGGDUWLOFCBTSK-LLVKDONJSA-N 2 2 393.400 0.049 20 5 GCBDLP [NH3+]CCNC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000430630502 1185818527 /nfs/dbraw/zinc/81/85/27/1185818527.db2.gz SGGDUWLOFCBTSK-LLVKDONJSA-N 2 2 393.400 0.049 20 5 GCBDLP COC(=O)COc1ccc(C[NH2+]CC(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000616089444 1187841224 /nfs/dbraw/zinc/84/12/24/1187841224.db2.gz BRCVFFJUGQOYFC-UHFFFAOYSA-N 2 2 380.401 0.010 20 5 GCBDLP O=[N+]([O-])c1cccc(S(=O)(=O)NCC[NH2+][C@H](C2CC2)[C@H]2C[NH2+]CCO2)c1 ZINC000422938355 1194710025 /nfs/dbraw/zinc/71/00/25/1194710025.db2.gz PLBNRGYVYLGIOK-HZPDHXFCSA-N 2 2 384.458 0.230 20 5 GCBDLP O=[N+]([O-])c1ccc(S(=O)(=O)NCC[NH2+][C@@H](C2CC2)[C@@H]2C[NH2+]CCO2)cc1 ZINC000422951197 1194712162 /nfs/dbraw/zinc/71/21/62/1194712162.db2.gz ZVQCHGLCRZHMPX-HOTGVXAUSA-N 2 2 384.458 0.230 20 5 GCBDLP