smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC(N2CCC(Nc3c(Br)cccc3[N+](=O)[O-])CC2)CC1 ZINC000596101054 567608878 /nfs/dbraw/zinc/60/88/78/567608878.db2.gz JAGIBCBBHGKIAO-UHFFFAOYSA-N 1 3 397.317 3.328 20 5 GGBDHO CCN1CCN(CCC[NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)CC1 ZINC000102422164 1410625640 /nfs/dbraw/zinc/62/56/40/1410625640.db2.gz DHWGSXBVSAXBAJ-UHFFFAOYSA-N 1 3 388.537 3.441 20 5 GGBDHO C[C@@H]1CN(CCCC[NH2+][C@@H](Cc2ccccc2[N+](=O)[O-])C2CC2)C[C@@H](C)O1 ZINC000178034052 1428947400 /nfs/dbraw/zinc/94/74/00/1428947400.db2.gz HZYWPQPDGGFSLE-HLIPFELVSA-N 1 3 375.513 3.395 20 5 GGBDHO C[C@@H](NCCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000130427865 1416376267 /nfs/dbraw/zinc/37/62/67/1416376267.db2.gz NCCJQRSDCBTGKO-HUUCEWRRSA-N 1 3 392.475 3.305 20 5 GGBDHO C[C@@H](NCCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000130427865 1416376269 /nfs/dbraw/zinc/37/62/69/1416376269.db2.gz NCCJQRSDCBTGKO-HUUCEWRRSA-N 1 3 392.475 3.305 20 5 GGBDHO C[C@@H](NCCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000130428279 1416376395 /nfs/dbraw/zinc/37/63/95/1416376395.db2.gz NCCJQRSDCBTGKO-CABCVRRESA-N 1 3 392.475 3.305 20 5 GGBDHO C[C@@H](NCCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000130428279 1416376399 /nfs/dbraw/zinc/37/63/99/1416376399.db2.gz NCCJQRSDCBTGKO-CABCVRRESA-N 1 3 392.475 3.305 20 5 GGBDHO CN(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000173974037 1426918861 /nfs/dbraw/zinc/91/88/61/1426918861.db2.gz WMFMYDCOGVSJNN-IBGZPJMESA-N 1 3 396.491 3.377 20 5 GGBDHO CN(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000173974037 1426918868 /nfs/dbraw/zinc/91/88/68/1426918868.db2.gz WMFMYDCOGVSJNN-IBGZPJMESA-N 1 3 396.491 3.377 20 5 GGBDHO CN(CCOc1ccccc1[N+](=O)[O-])C1CC[NH+](CCc2ccccn2)CC1 ZINC000174653975 1427291057 /nfs/dbraw/zinc/29/10/57/1427291057.db2.gz COZYCCXGBGEBDI-UHFFFAOYSA-N 1 3 384.480 3.008 20 5 GGBDHO Cc1c([C@H](C)NCc2ccc(C(=O)NCC[NH+](C)C)cc2)cccc1[N+](=O)[O-] ZINC000180996686 1430158738 /nfs/dbraw/zinc/15/87/38/1430158738.db2.gz BGFVREIEHSDSLR-INIZCTEOSA-N 1 3 384.480 3.045 20 5 GGBDHO Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN[C@H](C)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185753517 1431225105 /nfs/dbraw/zinc/22/51/05/1431225105.db2.gz VJPXNRGKLZGHPS-SJORKVTESA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN[C@H](C)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000185753517 1431225108 /nfs/dbraw/zinc/22/51/08/1431225108.db2.gz VJPXNRGKLZGHPS-SJORKVTESA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN[C@H](C)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185753483 1431225135 /nfs/dbraw/zinc/22/51/35/1431225135.db2.gz VJPXNRGKLZGHPS-IAGOWNOFSA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN[C@H](C)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000185753483 1431225138 /nfs/dbraw/zinc/22/51/38/1431225138.db2.gz VJPXNRGKLZGHPS-IAGOWNOFSA-N 1 3 388.512 3.474 20 5 GGBDHO C[C@@H]1CN(CCCC[NH2+]Cc2cc([N+](=O)[O-])ccc2OC(F)F)C[C@H](C)O1 ZINC000237667887 1433415885 /nfs/dbraw/zinc/41/58/85/1433415885.db2.gz AWCFONDOOMLCDY-OKILXGFUSA-N 1 3 387.427 3.175 20 5 GGBDHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])[NH2+]CCCN1CCN(CC)CC1 ZINC000271187286 1434807031 /nfs/dbraw/zinc/80/70/31/1434807031.db2.gz WWJRIPFLRVWLKF-KRWDZBQOSA-N 1 3 380.558 3.083 20 5 GGBDHO C[C@H](NCCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000130428049 1416376601 /nfs/dbraw/zinc/37/66/01/1416376601.db2.gz NCCJQRSDCBTGKO-GJZGRUSLSA-N 1 3 392.475 3.305 20 5 GGBDHO C[C@H](NCCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000130428049 1416376605 /nfs/dbraw/zinc/37/66/05/1416376605.db2.gz NCCJQRSDCBTGKO-GJZGRUSLSA-N 1 3 392.475 3.305 20 5 GGBDHO Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN[C@@H](C)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185729053 1431217763 /nfs/dbraw/zinc/21/77/63/1431217763.db2.gz KUJNYLGGZYJEPQ-DLBZAZTESA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN[C@@H](C)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000185729053 1431217770 /nfs/dbraw/zinc/21/77/70/1431217770.db2.gz KUJNYLGGZYJEPQ-DLBZAZTESA-N 1 3 388.512 3.474 20 5 GGBDHO O=[N+]([O-])c1ccc2c(c1)[C@@H](NCc1ccccc1C[N@H+]1CC[C@H](O)C1)CCC2 ZINC000193277615 1432973040 /nfs/dbraw/zinc/97/30/40/1432973040.db2.gz FWALDWKVHGVLAT-UNMCSNQZSA-N 1 3 381.476 3.329 20 5 GGBDHO O=[N+]([O-])c1ccc2c(c1)[C@@H](NCc1ccccc1C[N@@H+]1CC[C@H](O)C1)CCC2 ZINC000193277615 1432973045 /nfs/dbraw/zinc/97/30/45/1432973045.db2.gz FWALDWKVHGVLAT-UNMCSNQZSA-N 1 3 381.476 3.329 20 5 GGBDHO COc1ccc(CNC[C@H]2CCC[N@@H+]2C)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000237202560 1433392288 /nfs/dbraw/zinc/39/22/88/1433392288.db2.gz WRUJAIPYPLSHJI-LJQANCHMSA-N 1 3 385.464 3.366 20 5 GGBDHO COc1ccc(CNC[C@H]2CCC[N@H+]2C)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000237202560 1433392290 /nfs/dbraw/zinc/39/22/90/1433392290.db2.gz WRUJAIPYPLSHJI-LJQANCHMSA-N 1 3 385.464 3.366 20 5 GGBDHO C[C@H]1CN(CCCC[NH2+]Cc2cc([N+](=O)[O-])ccc2OC(F)F)C[C@H](C)O1 ZINC000237667918 1433415816 /nfs/dbraw/zinc/41/58/16/1433415816.db2.gz AWCFONDOOMLCDY-KBPBESRZSA-N 1 3 387.427 3.175 20 5 GGBDHO CCOc1ccc([C@H](C)[NH2+]C2CCN([C@@H]3CCC[C@H]3O)CC2)cc1[N+](=O)[O-] ZINC000271497453 1434829609 /nfs/dbraw/zinc/82/96/09/1434829609.db2.gz LLCNVZGWLUNELL-POZUXBRTSA-N 1 3 377.485 3.022 20 5 GGBDHO O=[N+]([O-])c1c(Cl)cc(Cl)cc1CNCCCC[N@H+]1CCC[C@H]1CO ZINC000290845139 566192177 /nfs/dbraw/zinc/19/21/77/566192177.db2.gz JFLIHLLDMPLQJS-AWEZNQCLSA-N 1 3 376.284 3.228 20 5 GGBDHO O=[N+]([O-])c1c(Cl)cc(Cl)cc1CNCCCC[N@@H+]1CCC[C@H]1CO ZINC000290845139 566192181 /nfs/dbraw/zinc/19/21/81/566192181.db2.gz JFLIHLLDMPLQJS-AWEZNQCLSA-N 1 3 376.284 3.228 20 5 GGBDHO C[C@@H]1C[NH+](CCC2CCN(CCOc3ccccc3[N+](=O)[O-])CC2)C[C@@H](C)O1 ZINC000177510965 1428776830 /nfs/dbraw/zinc/77/68/30/1428776830.db2.gz CSGZGTOLVNGMMY-QZTJIDSGSA-N 1 3 391.512 3.185 20 5 GGBDHO C[C@@H]1C[N@@H+](CCC2CCN(CCOc3ccccc3[N+](=O)[O-])CC2)C[C@H](C)O1 ZINC000177510934 1428776873 /nfs/dbraw/zinc/77/68/73/1428776873.db2.gz CSGZGTOLVNGMMY-HDICACEKSA-N 1 3 391.512 3.185 20 5 GGBDHO C[C@@H]1C[N@H+](CCC2CCN(CCOc3ccccc3[N+](=O)[O-])CC2)C[C@H](C)O1 ZINC000177510934 1428776876 /nfs/dbraw/zinc/77/68/76/1428776876.db2.gz CSGZGTOLVNGMMY-HDICACEKSA-N 1 3 391.512 3.185 20 5 GGBDHO Cc1ccc([C@@H](C)NCc2ccc(C(=O)NCC[NH+](C)C)cc2)cc1[N+](=O)[O-] ZINC000180995949 1430158129 /nfs/dbraw/zinc/15/81/29/1430158129.db2.gz DQRNOPKGQINSFB-MRXNPFEDSA-N 1 3 384.480 3.045 20 5 GGBDHO Cc1c(NC(=O)CCN[C@@H](C)[C@H]2CCC[N@@H+](C3CCC3)C2)cccc1[N+](=O)[O-] ZINC000185685647 1431205375 /nfs/dbraw/zinc/20/53/75/1431205375.db2.gz QTCYLEXSPTXGSA-IRXDYDNUSA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1c(NC(=O)CCN[C@@H](C)[C@H]2CCC[N@H+](C3CCC3)C2)cccc1[N+](=O)[O-] ZINC000185685647 1431205380 /nfs/dbraw/zinc/20/53/80/1431205380.db2.gz QTCYLEXSPTXGSA-IRXDYDNUSA-N 1 3 388.512 3.474 20 5 GGBDHO CC(C)c1ccc(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)cc1[N+](=O)[O-] ZINC000189499013 1432136343 /nfs/dbraw/zinc/13/63/43/1432136343.db2.gz FBPHIJSXKSIZBR-UHFFFAOYSA-N 1 3 388.512 3.007 20 5 GGBDHO O=[N+]([O-])c1ccccc1C[NH2+]CCCCN1CCN(Cc2ccccc2)CC1 ZINC000237934161 1433435686 /nfs/dbraw/zinc/43/56/86/1433435686.db2.gz CTKKFLWRGPXZIO-UHFFFAOYSA-N 1 3 382.508 3.282 20 5 GGBDHO O=[N+]([O-])c1ccc2c(c1)[C@H](NCc1ccccc1C[N@H+]1CC[C@@H](O)C1)CCC2 ZINC000248824642 1433824124 /nfs/dbraw/zinc/82/41/24/1433824124.db2.gz FWALDWKVHGVLAT-IFMALSPDSA-N 1 3 381.476 3.329 20 5 GGBDHO O=[N+]([O-])c1ccc2c(c1)[C@H](NCc1ccccc1C[N@@H+]1CC[C@@H](O)C1)CCC2 ZINC000248824642 1433824125 /nfs/dbraw/zinc/82/41/25/1433824125.db2.gz FWALDWKVHGVLAT-IFMALSPDSA-N 1 3 381.476 3.329 20 5 GGBDHO CCOc1ccc([C@H](C)[NH2+]C2CCN([C@H]3CCC[C@H]3O)CC2)cc1[N+](=O)[O-] ZINC000271497455 1434829689 /nfs/dbraw/zinc/82/96/89/1434829689.db2.gz LLCNVZGWLUNELL-UCLAIMLFSA-N 1 3 377.485 3.022 20 5 GGBDHO COc1cc(CNCC2(C)CC[NH+](C)CC2)c([N+](=O)[O-])cc1OCC(F)F ZINC000272471627 1434898669 /nfs/dbraw/zinc/89/86/69/1434898669.db2.gz ANNKSMUDJGHOAM-UHFFFAOYSA-N 1 3 387.427 3.069 20 5 GGBDHO CN1CCN(c2ncccc2C[NH2+][C@H]2CC(C)(C)c3ccc([N+](=O)[O-])cc32)CC1 ZINC000278975178 1435447654 /nfs/dbraw/zinc/44/76/54/1435447654.db2.gz CMXFZGTXXHJBHC-FQEVSTJZSA-N 1 3 395.507 3.254 20 5 GGBDHO C[C@H](NCCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000130427658 1416376329 /nfs/dbraw/zinc/37/63/29/1416376329.db2.gz NCCJQRSDCBTGKO-LSDHHAIUSA-N 1 3 392.475 3.305 20 5 GGBDHO C[C@H](NCCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000130427658 1416376334 /nfs/dbraw/zinc/37/63/34/1416376334.db2.gz NCCJQRSDCBTGKO-LSDHHAIUSA-N 1 3 392.475 3.305 20 5 GGBDHO Cc1c(NC(=O)CCN[C@@H](C)[C@@H]2CCC[N@@H+](C3CCC3)C2)cccc1[N+](=O)[O-] ZINC000185685606 1431205348 /nfs/dbraw/zinc/20/53/48/1431205348.db2.gz QTCYLEXSPTXGSA-DLBZAZTESA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1c(NC(=O)CCN[C@@H](C)[C@@H]2CCC[N@H+](C3CCC3)C2)cccc1[N+](=O)[O-] ZINC000185685606 1431205350 /nfs/dbraw/zinc/20/53/50/1431205350.db2.gz QTCYLEXSPTXGSA-DLBZAZTESA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN[C@@H](C)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185753498 1431225022 /nfs/dbraw/zinc/22/50/22/1431225022.db2.gz VJPXNRGKLZGHPS-IRXDYDNUSA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN[C@@H](C)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000185753498 1431225024 /nfs/dbraw/zinc/22/50/24/1431225024.db2.gz VJPXNRGKLZGHPS-IRXDYDNUSA-N 1 3 388.512 3.474 20 5 GGBDHO CCN1CCN(CCC[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC000236945196 1433383794 /nfs/dbraw/zinc/38/37/94/1433383794.db2.gz YMPPUEMNJHANIX-UHFFFAOYSA-N 1 3 388.537 3.441 20 5 GGBDHO C[NH+]1CCC(O)(CNCc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1 ZINC000265862818 1434274394 /nfs/dbraw/zinc/27/43/94/1434274394.db2.gz KIVNVTDYJZAQOG-UHFFFAOYSA-N 1 3 379.844 3.055 20 5 GGBDHO CCOc1ccc([C@H](C)[NH2+]C2CCN([C@@H]3CCC[C@@H]3O)CC2)cc1[N+](=O)[O-] ZINC000271497458 1434829694 /nfs/dbraw/zinc/82/96/94/1434829694.db2.gz LLCNVZGWLUNELL-YJLNNSPDSA-N 1 3 377.485 3.022 20 5 GGBDHO CCOc1ccc([C@H](C)[NH2+]C2CCN([C@H]3CCC[C@@H]3O)CC2)cc1[N+](=O)[O-] ZINC000271497451 1434829734 /nfs/dbraw/zinc/82/97/34/1434829734.db2.gz LLCNVZGWLUNELL-FNHZYXHNSA-N 1 3 377.485 3.022 20 5 GGBDHO COc1cc(CNCCC2CC[NH+](C)CC2)c([N+](=O)[O-])cc1OCC(F)F ZINC000272449761 1434897253 /nfs/dbraw/zinc/89/72/53/1434897253.db2.gz PMYRCPLJRZJSNI-UHFFFAOYSA-N 1 3 387.427 3.069 20 5 GGBDHO C[C@@H]1CN(CCC2CC[NH+](CCc3ccc([N+](=O)[O-])cc3)CC2)C[C@@H](C)O1 ZINC000177478992 1428759838 /nfs/dbraw/zinc/75/98/38/1428759838.db2.gz QWOYZVTVUDTXTC-QZTJIDSGSA-N 1 3 375.513 3.349 20 5 GGBDHO COc1ccc(OCC[N@H+](C)C[C@H]2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000174403759 1427142532 /nfs/dbraw/zinc/14/25/32/1427142532.db2.gz FFBJBDYHRPDCCL-LJQANCHMSA-N 1 3 399.491 3.436 20 5 GGBDHO COc1ccc(OCC[N@@H+](C)C[C@H]2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000174403759 1427142538 /nfs/dbraw/zinc/14/25/38/1427142538.db2.gz FFBJBDYHRPDCCL-LJQANCHMSA-N 1 3 399.491 3.436 20 5 GGBDHO CC[C@@H](NCc1ccc(C(=O)NCC[NH+](C)C)cc1)c1cccc([N+](=O)[O-])c1 ZINC000181000704 1430161149 /nfs/dbraw/zinc/16/11/49/1430161149.db2.gz IYVLXDKSTVHDLP-HXUWFJFHSA-N 1 3 384.480 3.127 20 5 GGBDHO Cc1cc(NCc2ccnc(OCC[NH+](C)C)c2)c2cc([N+](=O)[O-])ccc2n1 ZINC000181536061 1430316968 /nfs/dbraw/zinc/31/69/68/1430316968.db2.gz DOXOAFXDOKZMJC-UHFFFAOYSA-N 1 3 381.436 3.399 20 5 GGBDHO Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN[C@H](C)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185729072 1431217679 /nfs/dbraw/zinc/21/76/79/1431217679.db2.gz KUJNYLGGZYJEPQ-IAGOWNOFSA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN[C@H](C)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000185729072 1431217683 /nfs/dbraw/zinc/21/76/83/1431217683.db2.gz KUJNYLGGZYJEPQ-IAGOWNOFSA-N 1 3 388.512 3.474 20 5 GGBDHO C[NH+](C)CCNC(=O)c1ccc(CN[C@@H]2CCCc3ccc([N+](=O)[O-])cc32)cc1 ZINC000193002264 1432920313 /nfs/dbraw/zinc/92/03/13/1432920313.db2.gz DOOGRPXJDATWOU-OAQYLSRUSA-N 1 3 396.491 3.053 20 5 GGBDHO Cn1cc(CNCc2ccc(C[NH+](C)C)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000237066953 1433387650 /nfs/dbraw/zinc/38/76/50/1433387650.db2.gz LUVZPTPQRJWADA-UHFFFAOYSA-N 1 3 379.464 3.347 20 5 GGBDHO C[C@@H]1CN(CCCC[NH2+]Cc2cc([N+](=O)[O-])ccc2OC(F)F)C[C@@H](C)O1 ZINC000237503873 1433406888 /nfs/dbraw/zinc/40/68/88/1433406888.db2.gz AWCFONDOOMLCDY-ZIAGYGMSSA-N 1 3 387.427 3.175 20 5 GGBDHO O=[N+]([O-])c1ccc(-c2ccc(CNCCC[NH+]3CCC(O)CC3)s2)cc1 ZINC000238151098 1433444347 /nfs/dbraw/zinc/44/43/47/1433444347.db2.gz UQJDDLTZNGNXLC-UHFFFAOYSA-N 1 3 375.494 3.260 20 5 GGBDHO CN1CCN(c2ncccc2C[NH2+][C@@H]2CC(C)(C)c3ccc([N+](=O)[O-])cc32)CC1 ZINC000278975180 1435447518 /nfs/dbraw/zinc/44/75/18/1435447518.db2.gz CMXFZGTXXHJBHC-HXUWFJFHSA-N 1 3 395.507 3.254 20 5 GGBDHO CSC1(CNCc2cc([N+](=O)[O-])ccc2OC(F)F)CC[NH+](C)CC1 ZINC000573647479 567727126 /nfs/dbraw/zinc/72/71/26/567727126.db2.gz PARGSAXUZVPPQO-UHFFFAOYSA-N 1 3 375.441 3.113 20 5 GGBDHO C[N@@H+](Cc1ccccc1)CC1CCN(C[C@H](O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000153932955 1422813042 /nfs/dbraw/zinc/81/30/42/1422813042.db2.gz NERZJQZMQXMJQY-QFIPXVFZSA-N 1 3 383.492 3.472 20 5 GGBDHO C[N@H+](Cc1ccccc1)CC1CCN(C[C@H](O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000153932955 1422813043 /nfs/dbraw/zinc/81/30/43/1422813043.db2.gz NERZJQZMQXMJQY-QFIPXVFZSA-N 1 3 383.492 3.472 20 5 GGBDHO C[N@@H+](Cc1ccccc1)CC1CCN(C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000153933069 1422813065 /nfs/dbraw/zinc/81/30/65/1422813065.db2.gz NERZJQZMQXMJQY-JOCHJYFZSA-N 1 3 383.492 3.472 20 5 GGBDHO C[N@H+](Cc1ccccc1)CC1CCN(C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000153933069 1422813067 /nfs/dbraw/zinc/81/30/67/1422813067.db2.gz NERZJQZMQXMJQY-JOCHJYFZSA-N 1 3 383.492 3.472 20 5 GGBDHO COc1ccc(OCC[N@H+](C)C[C@@H]2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000174403745 1427141844 /nfs/dbraw/zinc/14/18/44/1427141844.db2.gz FFBJBDYHRPDCCL-IBGZPJMESA-N 1 3 399.491 3.436 20 5 GGBDHO COc1ccc(OCC[N@@H+](C)C[C@@H]2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000174403745 1427141857 /nfs/dbraw/zinc/14/18/57/1427141857.db2.gz FFBJBDYHRPDCCL-IBGZPJMESA-N 1 3 399.491 3.436 20 5 GGBDHO Cc1ccc([C@H](C)NCc2ccc(C(=O)NCC[NH+](C)C)cc2)cc1[N+](=O)[O-] ZINC000180995965 1430158109 /nfs/dbraw/zinc/15/81/09/1430158109.db2.gz DQRNOPKGQINSFB-INIZCTEOSA-N 1 3 384.480 3.045 20 5 GGBDHO CC[C@H](NCc1ccc(C(=O)NCC[NH+](C)C)cc1)c1cccc([N+](=O)[O-])c1 ZINC000181000684 1430161104 /nfs/dbraw/zinc/16/11/04/1430161104.db2.gz IYVLXDKSTVHDLP-FQEVSTJZSA-N 1 3 384.480 3.127 20 5 GGBDHO Cc1c(NC(=O)CCN[C@H](C)[C@@H]2CCC[N@@H+](C3CCC3)C2)cccc1[N+](=O)[O-] ZINC000185685627 1431205284 /nfs/dbraw/zinc/20/52/84/1431205284.db2.gz QTCYLEXSPTXGSA-IAGOWNOFSA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1c(NC(=O)CCN[C@H](C)[C@@H]2CCC[N@H+](C3CCC3)C2)cccc1[N+](=O)[O-] ZINC000185685627 1431205293 /nfs/dbraw/zinc/20/52/93/1431205293.db2.gz QTCYLEXSPTXGSA-IAGOWNOFSA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN[C@@H](C)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185729088 1431217621 /nfs/dbraw/zinc/21/76/21/1431217621.db2.gz KUJNYLGGZYJEPQ-IRXDYDNUSA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN[C@@H](C)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000185729088 1431217623 /nfs/dbraw/zinc/21/76/23/1431217623.db2.gz KUJNYLGGZYJEPQ-IRXDYDNUSA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN[C@@H](C)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185753462 1431225051 /nfs/dbraw/zinc/22/50/51/1431225051.db2.gz VJPXNRGKLZGHPS-DLBZAZTESA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN[C@@H](C)[C@@H]1CCC[N@H+](C2CCC2)C1 ZINC000185753462 1431225059 /nfs/dbraw/zinc/22/50/59/1431225059.db2.gz VJPXNRGKLZGHPS-DLBZAZTESA-N 1 3 388.512 3.474 20 5 GGBDHO O=[N+]([O-])c1cccc(C[NH2+]CCCCN2CCN(Cc3ccccc3)CC2)c1 ZINC000237990961 1433438286 /nfs/dbraw/zinc/43/82/86/1433438286.db2.gz QVATVSCYYJYECR-UHFFFAOYSA-N 1 3 382.508 3.282 20 5 GGBDHO C[C@H]([NH2+]CC1(O)CCN(C)CC1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000269060604 1434586419 /nfs/dbraw/zinc/58/64/19/1434586419.db2.gz UFKAVHTUHABIJD-AWEZNQCLSA-N 1 3 375.494 3.431 20 5 GGBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000271553219 1434834373 /nfs/dbraw/zinc/83/43/73/1434834373.db2.gz VHYAANSADQPHCG-AYBZRNKSSA-N 1 3 393.553 3.433 20 5 GGBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000271553223 1434834418 /nfs/dbraw/zinc/83/44/18/1434834418.db2.gz VHYAANSADQPHCG-SUMDDJOVSA-N 1 3 393.553 3.433 20 5 GGBDHO COc1cc(CNCC2CC[NH+](C3CC3)CC2)c([N+](=O)[O-])cc1OCC(F)F ZINC000278613890 1435405911 /nfs/dbraw/zinc/40/59/11/1435405911.db2.gz GVISABLAYFVXLP-UHFFFAOYSA-N 1 3 399.438 3.211 20 5 GGBDHO O=[N+]([O-])c1c(Cl)cc(Cl)cc1CNCCCC[N@H+]1CCC[C@@H]1CO ZINC000290845143 566192333 /nfs/dbraw/zinc/19/23/33/566192333.db2.gz JFLIHLLDMPLQJS-CQSZACIVSA-N 1 3 376.284 3.228 20 5 GGBDHO O=[N+]([O-])c1c(Cl)cc(Cl)cc1CNCCCC[N@@H+]1CCC[C@@H]1CO ZINC000290845143 566192338 /nfs/dbraw/zinc/19/23/38/566192338.db2.gz JFLIHLLDMPLQJS-CQSZACIVSA-N 1 3 376.284 3.228 20 5 GGBDHO CSC1(CNCc2cc(Br)c([N+](=O)[O-])s2)CC[NH+](C)CC1 ZINC000602665397 566485122 /nfs/dbraw/zinc/48/51/22/566485122.db2.gz BBPZXCTUKCNSFC-UHFFFAOYSA-N 1 3 394.360 3.336 20 5 GGBDHO C[C@@H]1CN(CCC2CC[NH+](CCc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1 ZINC000177478959 1428759758 /nfs/dbraw/zinc/75/97/58/1428759758.db2.gz QWOYZVTVUDTXTC-HDICACEKSA-N 1 3 375.513 3.349 20 5 GGBDHO CN(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000173974050 1426918700 /nfs/dbraw/zinc/91/87/00/1426918700.db2.gz WMFMYDCOGVSJNN-LJQANCHMSA-N 1 3 396.491 3.377 20 5 GGBDHO CN(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000173974050 1426918710 /nfs/dbraw/zinc/91/87/10/1426918710.db2.gz WMFMYDCOGVSJNN-LJQANCHMSA-N 1 3 396.491 3.377 20 5 GGBDHO C[NH+](C)CCNC(=O)c1ccc(CN[C@H]2CCCc3ccc([N+](=O)[O-])cc32)cc1 ZINC000193002277 1432920302 /nfs/dbraw/zinc/92/03/02/1432920302.db2.gz DOOGRPXJDATWOU-NRFANRHFSA-N 1 3 396.491 3.053 20 5 GGBDHO O=[N+]([O-])c1ccc2c(c1)[C@H](NCc1ccccc1C[N@H+]1CC[C@H](O)C1)CCC2 ZINC000193277603 1432973014 /nfs/dbraw/zinc/97/30/14/1432973014.db2.gz FWALDWKVHGVLAT-RBBKRZOGSA-N 1 3 381.476 3.329 20 5 GGBDHO O=[N+]([O-])c1ccc2c(c1)[C@H](NCc1ccccc1C[N@@H+]1CC[C@H](O)C1)CCC2 ZINC000193277603 1432973017 /nfs/dbraw/zinc/97/30/17/1432973017.db2.gz FWALDWKVHGVLAT-RBBKRZOGSA-N 1 3 381.476 3.329 20 5 GGBDHO Cn1cc(CNCc2cccc(C[NH+](C)C)c2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000237072421 1433387924 /nfs/dbraw/zinc/38/79/24/1433387924.db2.gz KLECLTAXXNVUNI-UHFFFAOYSA-N 1 3 379.464 3.347 20 5 GGBDHO C[C@@H]([NH2+]CC1(O)CCN(C)CC1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000269060606 1434586548 /nfs/dbraw/zinc/58/65/48/1434586548.db2.gz UFKAVHTUHABIJD-CQSZACIVSA-N 1 3 375.494 3.431 20 5 GGBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])[NH2+]CCCN1CCN(CC)CC1 ZINC000271187290 1434807057 /nfs/dbraw/zinc/80/70/57/1434807057.db2.gz WWJRIPFLRVWLKF-QGZVFWFLSA-N 1 3 380.558 3.083 20 5 GGBDHO C[C@H]1CN(CCC2CC[NH+](CCc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1 ZINC000177478973 1428759585 /nfs/dbraw/zinc/75/95/85/1428759585.db2.gz QWOYZVTVUDTXTC-ROUUACIJSA-N 1 3 375.513 3.349 20 5 GGBDHO C[C@H]1C[NH+](CCC2CCN(CCOc3ccccc3[N+](=O)[O-])CC2)C[C@H](C)O1 ZINC000177510950 1428776850 /nfs/dbraw/zinc/77/68/50/1428776850.db2.gz CSGZGTOLVNGMMY-ROUUACIJSA-N 1 3 391.512 3.185 20 5 GGBDHO C[C@@H]1CN(CCCC[NH2+][C@@H](Cc2ccccc2[N+](=O)[O-])C2CC2)C[C@H](C)O1 ZINC000178034028 1428947332 /nfs/dbraw/zinc/94/73/32/1428947332.db2.gz HZYWPQPDGGFSLE-QKLQHJQFSA-N 1 3 375.513 3.395 20 5 GGBDHO Cc1c([C@@H](C)NCc2ccc(C(=O)NCC[NH+](C)C)cc2)cccc1[N+](=O)[O-] ZINC000180996668 1430157765 /nfs/dbraw/zinc/15/77/65/1430157765.db2.gz BGFVREIEHSDSLR-MRXNPFEDSA-N 1 3 384.480 3.045 20 5 GGBDHO O=[N+]([O-])c1ccc2oc(CN3CCC(CCC[NH+]4CCOCC4)CC3)nc2c1 ZINC000182965661 1430581835 /nfs/dbraw/zinc/58/18/35/1430581835.db2.gz BJKPFZDAWDHKSO-UHFFFAOYSA-N 1 3 388.468 3.060 20 5 GGBDHO Cc1c(NC(=O)CCN[C@H](C)[C@H]2CCC[N@@H+](C3CCC3)C2)cccc1[N+](=O)[O-] ZINC000185685667 1431205632 /nfs/dbraw/zinc/20/56/32/1431205632.db2.gz QTCYLEXSPTXGSA-SJORKVTESA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1c(NC(=O)CCN[C@H](C)[C@H]2CCC[N@H+](C3CCC3)C2)cccc1[N+](=O)[O-] ZINC000185685667 1431205635 /nfs/dbraw/zinc/20/56/35/1431205635.db2.gz QTCYLEXSPTXGSA-SJORKVTESA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN[C@H](C)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000185729111 1431217727 /nfs/dbraw/zinc/21/77/27/1431217727.db2.gz KUJNYLGGZYJEPQ-SJORKVTESA-N 1 3 388.512 3.474 20 5 GGBDHO Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN[C@H](C)[C@H]1CCC[N@H+](C2CCC2)C1 ZINC000185729111 1431217733 /nfs/dbraw/zinc/21/77/33/1431217733.db2.gz KUJNYLGGZYJEPQ-SJORKVTESA-N 1 3 388.512 3.474 20 5 GGBDHO O=[N+]([O-])c1ccc(C[NH2+]CCCCN2CCN(Cc3ccccc3)CC2)cc1 ZINC000237980650 1433437741 /nfs/dbraw/zinc/43/77/41/1433437741.db2.gz MVEMMMMYERCDEN-UHFFFAOYSA-N 1 3 382.508 3.282 20 5 GGBDHO O=[N+]([O-])c1ccc2c(c1)[C@@H](NCc1ccccc1C[N@H+]1CC[C@@H](O)C1)CCC2 ZINC000248824644 1433824024 /nfs/dbraw/zinc/82/40/24/1433824024.db2.gz FWALDWKVHGVLAT-IRLDBZIGSA-N 1 3 381.476 3.329 20 5 GGBDHO O=[N+]([O-])c1ccc2c(c1)[C@@H](NCc1ccccc1C[N@@H+]1CC[C@@H](O)C1)CCC2 ZINC000248824644 1433824025 /nfs/dbraw/zinc/82/40/25/1433824025.db2.gz FWALDWKVHGVLAT-IRLDBZIGSA-N 1 3 381.476 3.329 20 5 GGBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000271553225 1434834347 /nfs/dbraw/zinc/83/43/47/1434834347.db2.gz VHYAANSADQPHCG-SZVBFZGTSA-N 1 3 393.553 3.433 20 5 GGBDHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000271553221 1434834365 /nfs/dbraw/zinc/83/43/65/1434834365.db2.gz VHYAANSADQPHCG-HHXXYDBFSA-N 1 3 393.553 3.433 20 5 GGBDHO