smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Sc2ccc(C[NH+]3CCN(c4ncccn4)CC3)cc2[N+](=O)[O-])cc1 ZINC000020365611 568601359 /nfs/dbraw/zinc/60/13/59/568601359.db2.gz HTYUGIVIHXRKEY-UHFFFAOYSA-N 1 2 421.526 4.167 50 5 HIBALO CCCCn1c(=O)nc2n(-c3ccc([NH+](CC)CC)cc3)c3ccccc3cc-2c1=O ZINC000096592107 568763116 /nfs/dbraw/zinc/76/31/16/568763116.db2.gz SHYNWWZHDOFRLE-UHFFFAOYSA-N 1 2 416.525 4.299 50 5 HIBALO CCOc1ccc(C[N@H+](C)[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC ZINC000007592480 569283852 /nfs/dbraw/zinc/28/38/52/569283852.db2.gz CCZBYHBEVRGPQR-AWEZNQCLSA-N 1 2 412.446 4.245 50 5 HIBALO CCOc1ccc(C[N@@H+](C)[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC ZINC000007592480 569283853 /nfs/dbraw/zinc/28/38/53/569283853.db2.gz CCZBYHBEVRGPQR-AWEZNQCLSA-N 1 2 412.446 4.245 50 5 HIBALO Cc1cc(N2CCOCC2)[nH+]c2ccc(Oc3ccc4nsnc4c3[N+](=O)[O-])cc12 ZINC000019873519 569432226 /nfs/dbraw/zinc/43/22/26/569432226.db2.gz JVWOCFYPJZFWEH-UHFFFAOYSA-N 1 2 423.454 4.085 50 5 HIBALO Cc1cccc(C[NH+]2CCN(C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)c1 ZINC000032678698 524400235 /nfs/dbraw/zinc/40/02/35/524400235.db2.gz KJVAAFONLQLXFV-UHFFFAOYSA-N 1 2 405.454 4.121 50 5 HIBALO COc1ccc(OC)c([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036347993 569144342 /nfs/dbraw/zinc/14/43/42/569144342.db2.gz OGHPGIBWGZZKDA-HSZRJFAPSA-N 1 2 407.470 4.409 50 5 HIBALO COc1ccc(OC)c([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036347993 569144344 /nfs/dbraw/zinc/14/43/44/569144344.db2.gz OGHPGIBWGZZKDA-HSZRJFAPSA-N 1 2 407.470 4.409 50 5 HIBALO O=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000019831766 569430858 /nfs/dbraw/zinc/43/08/58/569430858.db2.gz DRTNKASPUBAYLT-UHFFFAOYSA-N 1 2 415.493 4.071 50 5 HIBALO O=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000019880222 569433040 /nfs/dbraw/zinc/43/30/40/569433040.db2.gz OPMFFSUSSKZIBB-UHFFFAOYSA-N 1 2 415.493 4.071 50 5 HIBALO C[N@H+](Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccc(Br)cc1 ZINC000032825185 523543970 /nfs/dbraw/zinc/54/39/70/523543970.db2.gz BCZAXCXOFAIFEZ-UHFFFAOYSA-N 1 2 403.236 4.039 50 5 HIBALO C[N@@H+](Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccc(Br)cc1 ZINC000032825185 523543975 /nfs/dbraw/zinc/54/39/75/523543975.db2.gz BCZAXCXOFAIFEZ-UHFFFAOYSA-N 1 2 403.236 4.039 50 5 HIBALO COc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])cc1OC ZINC000036347683 569144138 /nfs/dbraw/zinc/14/41/38/569144138.db2.gz ILYHKDDCFRTXHS-QHCPKHFHSA-N 1 2 407.470 4.409 50 5 HIBALO COc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])cc1OC ZINC000036347683 569144139 /nfs/dbraw/zinc/14/41/39/569144139.db2.gz ILYHKDDCFRTXHS-QHCPKHFHSA-N 1 2 407.470 4.409 50 5 HIBALO CN(C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000012792538 569403448 /nfs/dbraw/zinc/40/34/48/569403448.db2.gz ICAIXDSKADCRIX-JOCHJYFZSA-N 1 2 407.495 4.267 50 5 HIBALO CN(C(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000012792538 569403450 /nfs/dbraw/zinc/40/34/50/569403450.db2.gz ICAIXDSKADCRIX-JOCHJYFZSA-N 1 2 407.495 4.267 50 5 HIBALO CN(C(=O)C[N@@H+]1CCC[C@@H]1Cc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000048289892 568435105 /nfs/dbraw/zinc/43/51/05/568435105.db2.gz GFIMFVKFRAGYRB-MRXNPFEDSA-N 1 2 405.857 4.057 50 5 HIBALO CN(C(=O)C[N@H+]1CCC[C@@H]1Cc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000048289892 568435107 /nfs/dbraw/zinc/43/51/07/568435107.db2.gz GFIMFVKFRAGYRB-MRXNPFEDSA-N 1 2 405.857 4.057 50 5 HIBALO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](Cc2cccc(F)c2F)CC1 ZINC000029846724 568837650 /nfs/dbraw/zinc/83/76/50/568837650.db2.gz OFMNNMYGPOAYHK-UHFFFAOYSA-N 1 2 401.335 4.214 50 5 HIBALO COc1cc(OC)cc([C@@H](Nc2ccc([N+](=O)[O-])cc2Cl)c2[nH+]ccn2C)c1 ZINC000012551366 568853698 /nfs/dbraw/zinc/85/36/98/568853698.db2.gz FTDRBDRGTUQJEU-GOSISDBHSA-N 1 2 402.838 4.200 50 5 HIBALO O=C(c1ccc(-c2ccccc2)cc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000019790072 569429859 /nfs/dbraw/zinc/42/98/59/569429859.db2.gz AIBHIUWCWFVWPF-UHFFFAOYSA-N 1 2 401.466 4.220 50 5 HIBALO N=C1N(Cc2ccccc2Cl)c2ccccc2[N@@H+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000019790045 569429929 /nfs/dbraw/zinc/42/99/29/569429929.db2.gz UIVWGIHEWXLCLW-UHFFFAOYSA-N 1 2 420.856 4.415 50 5 aggregator HIBALO N=C1N(Cc2ccccc2Cl)c2ccccc2[N@H+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000019790045 569429931 /nfs/dbraw/zinc/42/99/31/569429931.db2.gz UIVWGIHEWXLCLW-UHFFFAOYSA-N 1 2 420.856 4.415 50 5 aggregator HIBALO CCN(CC)C(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004787128 559064079 /nfs/dbraw/zinc/06/40/79/559064079.db2.gz KAHZEULXTALMCV-HXUWFJFHSA-N 1 2 405.458 4.102 50 5 HIBALO Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1 ZINC000013002392 569049258 /nfs/dbraw/zinc/04/92/58/569049258.db2.gz QMZKNZAJGFMSPS-UHFFFAOYSA-N 1 2 405.454 4.121 50 5 HIBALO CC[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)NCCCOC ZINC000002959675 568830167 /nfs/dbraw/zinc/83/01/67/568830167.db2.gz IIRNZXXOCPJECV-LJQANCHMSA-N 1 2 408.527 4.059 50 5 HIBALO CCc1cc2c(C[N@H+](C)Cc3cc([N+](=O)[O-])ccc3Cl)cc(=O)oc2cc1O ZINC000058419319 568916917 /nfs/dbraw/zinc/91/69/17/568916917.db2.gz APYSMDCNQGWVJS-UHFFFAOYSA-N 1 2 402.834 4.255 50 5 HIBALO CCc1cc2c(C[N@@H+](C)Cc3cc([N+](=O)[O-])ccc3Cl)cc(=O)oc2cc1O ZINC000058419319 568916918 /nfs/dbraw/zinc/91/69/18/568916918.db2.gz APYSMDCNQGWVJS-UHFFFAOYSA-N 1 2 402.834 4.255 50 5 HIBALO C[N@H+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(C(F)(F)F)cc1 ZINC000008092471 568973453 /nfs/dbraw/zinc/97/34/53/568973453.db2.gz OSWKYXILMVSSHP-UHFFFAOYSA-N 1 2 401.772 4.338 50 5 HIBALO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(C(F)(F)F)cc1 ZINC000008092471 568973455 /nfs/dbraw/zinc/97/34/55/568973455.db2.gz OSWKYXILMVSSHP-UHFFFAOYSA-N 1 2 401.772 4.338 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000036347811 569144259 /nfs/dbraw/zinc/14/42/59/569144259.db2.gz BBCPIZSGTBQWOF-QFIPXVFZSA-N 1 2 422.441 4.308 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000036347811 569144260 /nfs/dbraw/zinc/14/42/60/569144260.db2.gz BBCPIZSGTBQWOF-QFIPXVFZSA-N 1 2 422.441 4.308 50 5 HIBALO COc1ccc(OC)c([C@@H]2c3cccn3CCC[N@H+]2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000036347991 569144352 /nfs/dbraw/zinc/14/43/52/569144352.db2.gz HQOGDBITGKKXTN-HSZRJFAPSA-N 1 2 407.470 4.409 50 5 HIBALO COc1ccc(OC)c([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000036347991 569144354 /nfs/dbraw/zinc/14/43/54/569144354.db2.gz HQOGDBITGKKXTN-HSZRJFAPSA-N 1 2 407.470 4.409 50 5 HIBALO O=[N+]([O-])c1cccc(-c2[nH+]ccn2C[C@H](O)COc2c(Cl)cccc2Cl)c1 ZINC000040158406 571204930 /nfs/dbraw/zinc/20/49/30/571204930.db2.gz GDXGRUNUIIFIAV-AWEZNQCLSA-N 1 2 408.241 4.205 50 5 HIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c2ncccc12 ZINC000012528062 132361890 /nfs/dbraw/zinc/36/18/90/132361890.db2.gz PUKVQXZLVWQZRT-UHFFFAOYSA-N 1 2 416.403 4.484 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012762897 568946793 /nfs/dbraw/zinc/94/67/93/568946793.db2.gz OTHDGVJWFHRKIU-JOCHJYFZSA-N 1 2 423.494 4.251 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012762897 568946795 /nfs/dbraw/zinc/94/67/95/568946795.db2.gz OTHDGVJWFHRKIU-JOCHJYFZSA-N 1 2 423.494 4.251 50 5 HIBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000012928139 569024033 /nfs/dbraw/zinc/02/40/33/569024033.db2.gz OAVPZGOCKCXLTE-OAQYLSRUSA-N 1 2 411.458 4.382 50 5 HIBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000012928139 569024034 /nfs/dbraw/zinc/02/40/34/569024034.db2.gz OAVPZGOCKCXLTE-OAQYLSRUSA-N 1 2 411.458 4.382 50 5 HIBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000012928135 569024057 /nfs/dbraw/zinc/02/40/57/569024057.db2.gz OAVPZGOCKCXLTE-NRFANRHFSA-N 1 2 411.458 4.382 50 5 HIBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000012928135 569024058 /nfs/dbraw/zinc/02/40/58/569024058.db2.gz OAVPZGOCKCXLTE-NRFANRHFSA-N 1 2 411.458 4.382 50 5 HIBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@@H+](C)Cc2ccccc2N2CCCCC2)c1C ZINC000012562743 132364039 /nfs/dbraw/zinc/36/40/39/132364039.db2.gz FOSUUZAIARVOFC-UHFFFAOYSA-N 1 2 410.518 4.272 50 5 HIBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@H+](C)Cc2ccccc2N2CCCCC2)c1C ZINC000012562743 132364041 /nfs/dbraw/zinc/36/40/41/132364041.db2.gz FOSUUZAIARVOFC-UHFFFAOYSA-N 1 2 410.518 4.272 50 5 HIBALO c1ccc(-n2nnnc2CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000017671663 560722430 /nfs/dbraw/zinc/72/24/30/560722430.db2.gz HCAAEJYHNMWYPN-UHFFFAOYSA-N 1 2 409.478 4.304 50 5 HIBALO CC1CC[NH+](CCCn2c(=O)c3sc4ccc([N+](=O)[O-])cc4c3[nH]c2=S)CC1 ZINC000002961763 568830363 /nfs/dbraw/zinc/83/03/63/568830363.db2.gz DLHKKJFAFMGEFA-UHFFFAOYSA-N 1 2 418.544 4.304 50 5 HIBALO COc1cc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccccc2[N+](=O)[O-])cc(OC)c1 ZINC000036347791 569144143 /nfs/dbraw/zinc/14/41/43/569144143.db2.gz LTKRASHWUHSFHL-QHCPKHFHSA-N 1 2 407.470 4.409 50 5 HIBALO COc1cc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccccc2[N+](=O)[O-])cc(OC)c1 ZINC000036347791 569144144 /nfs/dbraw/zinc/14/41/44/569144144.db2.gz LTKRASHWUHSFHL-QHCPKHFHSA-N 1 2 407.470 4.409 50 5 HIBALO C[C@@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CC[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000037356253 569272794 /nfs/dbraw/zinc/27/27/94/569272794.db2.gz CHCROBPCRPLFQH-MRXNPFEDSA-N 1 2 423.448 4.027 50 5 HIBALO C[C@@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CC[N@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000037356253 569272795 /nfs/dbraw/zinc/27/27/95/569272795.db2.gz CHCROBPCRPLFQH-MRXNPFEDSA-N 1 2 423.448 4.027 50 5 HIBALO C[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)Cc1ccccc1N1CCCCC1 ZINC000012554910 132363482 /nfs/dbraw/zinc/36/34/82/132363482.db2.gz FIGUYDZYZKIUKT-UHFFFAOYSA-N 1 2 416.909 4.309 50 5 HIBALO C[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)Cc1ccccc1N1CCCCC1 ZINC000012554910 132363483 /nfs/dbraw/zinc/36/34/83/132363483.db2.gz FIGUYDZYZKIUKT-UHFFFAOYSA-N 1 2 416.909 4.309 50 5 HIBALO Cc1ccc(C(=O)NC[C@@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)cc1[N+](=O)[O-] ZINC000022907047 557852582 /nfs/dbraw/zinc/85/25/82/557852582.db2.gz CUNZCWBRGABSJK-NRFANRHFSA-N 1 2 405.454 4.026 50 5 HIBALO Cc1ccc(C(=O)NC[C@@H](c2ccco2)[N@H+]2CCc3ccccc3C2)cc1[N+](=O)[O-] ZINC000022907047 557852585 /nfs/dbraw/zinc/85/25/85/557852585.db2.gz CUNZCWBRGABSJK-NRFANRHFSA-N 1 2 405.454 4.026 50 5 HIBALO Cc1cc(C2=CC[N@H+]([C@H](C)c3nc(-c4cccs4)no3)CC2)cc([N+](=O)[O-])c1N ZINC000078969940 569422395 /nfs/dbraw/zinc/42/23/95/569422395.db2.gz MSVLKMXRHRFZDD-CYBMUJFWSA-N 1 2 411.487 4.447 50 5 HIBALO Cc1cc(C2=CC[N@@H+]([C@H](C)c3nc(-c4cccs4)no3)CC2)cc([N+](=O)[O-])c1N ZINC000078969940 569422396 /nfs/dbraw/zinc/42/23/96/569422396.db2.gz MSVLKMXRHRFZDD-CYBMUJFWSA-N 1 2 411.487 4.447 50 5 HIBALO CN(C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000012862875 558481366 /nfs/dbraw/zinc/48/13/66/558481366.db2.gz FCTDSKWGTQVIEH-HXUWFJFHSA-N 1 2 413.524 4.328 50 5 HIBALO CN(C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000012862875 558481368 /nfs/dbraw/zinc/48/13/68/558481368.db2.gz FCTDSKWGTQVIEH-HXUWFJFHSA-N 1 2 413.524 4.328 50 5 HIBALO CCN(CC)C(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004787133 559064094 /nfs/dbraw/zinc/06/40/94/559064094.db2.gz KAHZEULXTALMCV-FQEVSTJZSA-N 1 2 405.458 4.102 50 5 HIBALO CCOC(=O)CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21 ZINC000002973954 568832097 /nfs/dbraw/zinc/83/20/97/568832097.db2.gz JEKGSJVQAHIVIT-UHFFFAOYSA-N 1 2 416.300 4.453 50 5 HIBALO Cc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1 ZINC000031305907 568922576 /nfs/dbraw/zinc/92/25/76/568922576.db2.gz XIYRAPSFUIGLDF-INIZCTEOSA-N 1 2 416.909 4.014 50 5 HIBALO COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012927052 569023897 /nfs/dbraw/zinc/02/38/97/569023897.db2.gz GYFUEMBJIMXGNO-JOCHJYFZSA-N 1 2 423.494 4.251 50 5 HIBALO COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012927052 569023898 /nfs/dbraw/zinc/02/38/98/569023898.db2.gz GYFUEMBJIMXGNO-JOCHJYFZSA-N 1 2 423.494 4.251 50 5 HIBALO C[N@H+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(Br)cc1 ZINC000006636966 569076674 /nfs/dbraw/zinc/07/66/74/569076674.db2.gz PGENGPLPNISBRT-UHFFFAOYSA-N 1 2 412.671 4.081 50 5 HIBALO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(Br)cc1 ZINC000006636966 569076675 /nfs/dbraw/zinc/07/66/75/569076675.db2.gz PGENGPLPNISBRT-UHFFFAOYSA-N 1 2 412.671 4.081 50 5 HIBALO COc1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc([N+](=O)[O-])cc2)c1OC ZINC000036347774 569144286 /nfs/dbraw/zinc/14/42/86/569144286.db2.gz HGEYRDUQQCQBDP-JOCHJYFZSA-N 1 2 407.470 4.409 50 5 HIBALO COc1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccc([N+](=O)[O-])cc2)c1OC ZINC000036347774 569144288 /nfs/dbraw/zinc/14/42/88/569144288.db2.gz HGEYRDUQQCQBDP-JOCHJYFZSA-N 1 2 407.470 4.409 50 5 HIBALO O=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000019787405 569429686 /nfs/dbraw/zinc/42/96/86/569429686.db2.gz FQGXQLYPCXVRAC-UHFFFAOYSA-N 1 2 415.493 4.071 50 5 HIBALO Cc1cccn2cc(-c3ccc(NS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)[nH+]c12 ZINC000008833839 569390495 /nfs/dbraw/zinc/39/04/95/569390495.db2.gz PAOSGKCGVDONQM-UHFFFAOYSA-N 1 2 422.466 4.327 50 5 HIBALO Cc1cc(C2=CC[N@H+]([C@@H](C)c3nc(-c4cccs4)no3)CC2)cc([N+](=O)[O-])c1N ZINC000078969935 569422412 /nfs/dbraw/zinc/42/24/12/569422412.db2.gz MSVLKMXRHRFZDD-ZDUSSCGKSA-N 1 2 411.487 4.447 50 5 HIBALO Cc1cc(C2=CC[N@@H+]([C@@H](C)c3nc(-c4cccs4)no3)CC2)cc([N+](=O)[O-])c1N ZINC000078969935 569422414 /nfs/dbraw/zinc/42/24/14/569422414.db2.gz MSVLKMXRHRFZDD-ZDUSSCGKSA-N 1 2 411.487 4.447 50 5 HIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)c2ncccc12 ZINC000012526852 132361865 /nfs/dbraw/zinc/36/18/65/132361865.db2.gz RTNLFDXZTDACIQ-UHFFFAOYSA-N 1 2 400.841 4.258 50 5 HIBALO N=C1N(Cc2ccc(Cl)cc2)c2ccccc2[N@@H+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000019939613 568585980 /nfs/dbraw/zinc/58/59/80/568585980.db2.gz CRQPWVDVPSXOAH-UHFFFAOYSA-N 1 2 420.856 4.415 50 5 HIBALO N=C1N(Cc2ccc(Cl)cc2)c2ccccc2[N@H+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000019939613 568585982 /nfs/dbraw/zinc/58/59/82/568585982.db2.gz CRQPWVDVPSXOAH-UHFFFAOYSA-N 1 2 420.856 4.415 50 5 HIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)NCCc1ccccc1 ZINC000002959612 568830037 /nfs/dbraw/zinc/83/00/37/568830037.db2.gz PLAUTRMVDDJAKT-UHFFFAOYSA-N 1 2 412.518 4.487 50 5 HIBALO COc1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1OC ZINC000036347773 569144216 /nfs/dbraw/zinc/14/42/16/569144216.db2.gz HGEYRDUQQCQBDP-QFIPXVFZSA-N 1 2 407.470 4.409 50 5 HIBALO COc1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1OC ZINC000036347773 569144217 /nfs/dbraw/zinc/14/42/17/569144217.db2.gz HGEYRDUQQCQBDP-QFIPXVFZSA-N 1 2 407.470 4.409 50 5 HIBALO COc1ccc(OC)c([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036347994 569144399 /nfs/dbraw/zinc/14/43/99/569144399.db2.gz OGHPGIBWGZZKDA-QHCPKHFHSA-N 1 2 407.470 4.409 50 5 HIBALO COc1ccc(OC)c([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036347994 569144400 /nfs/dbraw/zinc/14/44/00/569144400.db2.gz OGHPGIBWGZZKDA-QHCPKHFHSA-N 1 2 407.470 4.409 50 5 HIBALO O=C(NCCc1cn2ccccc2[nH+]1)c1cc([N+](=O)[O-])ccc1Oc1ccccc1 ZINC000040132622 571185192 /nfs/dbraw/zinc/18/51/92/571185192.db2.gz JXPNDLSRAXIAKH-UHFFFAOYSA-N 1 2 402.410 4.007 50 5 HIBALO Cc1ccc2[nH+]c(COc3ccc(C(=O)Nc4cccc([N+](=O)[O-])c4)cc3)cn2c1 ZINC000010366276 571301425 /nfs/dbraw/zinc/30/14/25/571301425.db2.gz IRRSYGSHNZEXFM-UHFFFAOYSA-N 1 2 402.410 4.382 50 5 HIBALO C[NH+](C)/C=C/c1c(C(=O)c2ccc3ccccc3c2)nnn1-c1ccc([N+](=O)[O-])cc1 ZINC000050400243 559185327 /nfs/dbraw/zinc/18/53/27/559185327.db2.gz CMBNZIXSVQHNGH-BUHFOSPRSA-N 1 2 413.437 4.092 50 5 HIBALO Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3)[nH+]c12 ZINC000004978823 559220324 /nfs/dbraw/zinc/22/03/24/559220324.db2.gz FJGNGGGCKJJNJL-UHFFFAOYSA-N 1 2 408.439 4.019 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036347778 569144311 /nfs/dbraw/zinc/14/43/11/569144311.db2.gz PKKFPXYFWSWRCR-JOCHJYFZSA-N 1 2 422.441 4.308 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036347778 569144312 /nfs/dbraw/zinc/14/43/12/569144312.db2.gz PKKFPXYFWSWRCR-JOCHJYFZSA-N 1 2 422.441 4.308 50 5 HIBALO COc1ccc(OC)c([C@H]2c3cccn3CCC[N@H+]2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000036347992 569144347 /nfs/dbraw/zinc/14/43/47/569144347.db2.gz HQOGDBITGKKXTN-QHCPKHFHSA-N 1 2 407.470 4.409 50 5 HIBALO COc1ccc(OC)c([C@H]2c3cccn3CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000036347992 569144349 /nfs/dbraw/zinc/14/43/49/569144349.db2.gz HQOGDBITGKKXTN-QHCPKHFHSA-N 1 2 407.470 4.409 50 5 HIBALO CCN(CC1CCN(c2cccc[nH+]2)CC1)C(=O)c1ccc(SC)c([N+](=O)[O-])c1 ZINC000072303659 558756429 /nfs/dbraw/zinc/75/64/29/558756429.db2.gz QULKRXQKTMNLKP-UHFFFAOYSA-N 1 2 414.531 4.090 50 5 HIBALO CCNc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c21)CC[N@@H+](C)C3 ZINC000020432226 568606773 /nfs/dbraw/zinc/60/67/73/568606773.db2.gz IQFHJPOPKOEFMV-UHFFFAOYSA-N 1 2 415.544 4.312 50 5 HIBALO CCNc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c21)CC[N@H+](C)C3 ZINC000020432226 568606776 /nfs/dbraw/zinc/60/67/76/568606776.db2.gz IQFHJPOPKOEFMV-UHFFFAOYSA-N 1 2 415.544 4.312 50 5 HIBALO CC(=O)Nc1ccc(Nc2nc(Nc3ccc([NH+](C)C)cc3)nc(C)c2[N+](=O)[O-])cc1 ZINC000096582099 568762652 /nfs/dbraw/zinc/76/26/52/568762652.db2.gz YSZOLOHXJSUEEL-UHFFFAOYSA-N 1 2 421.461 4.205 50 5 HIBALO O=c1cc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)nc2ccccn12 ZINC000002959630 568830094 /nfs/dbraw/zinc/83/00/94/568830094.db2.gz YKKHHHVPZDMTJZ-UHFFFAOYSA-N 1 2 409.474 4.336 50 5 HIBALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012857649 569011240 /nfs/dbraw/zinc/01/12/40/569011240.db2.gz PVMYDCRXIBUTCE-INIZCTEOSA-N 1 2 407.474 4.029 50 5 HIBALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012857649 569011241 /nfs/dbraw/zinc/01/12/41/569011241.db2.gz PVMYDCRXIBUTCE-INIZCTEOSA-N 1 2 407.474 4.029 50 5 HIBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)NCCSc1ccc(Cl)cc1 ZINC000016695419 569070476 /nfs/dbraw/zinc/07/04/76/569070476.db2.gz GSSVJDOCWCYDSQ-CQSZACIVSA-N 1 2 407.923 4.150 50 5 HIBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)NCCSc1ccc(Cl)cc1 ZINC000016695419 569070477 /nfs/dbraw/zinc/07/04/77/569070477.db2.gz GSSVJDOCWCYDSQ-CQSZACIVSA-N 1 2 407.923 4.150 50 5 HIBALO C[N@H+](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Cc1ccc(Br)cc1 ZINC000006639400 569077833 /nfs/dbraw/zinc/07/78/33/569077833.db2.gz RJKKRAFZPKQIEB-UHFFFAOYSA-N 1 2 412.671 4.081 50 5 HIBALO C[N@@H+](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Cc1ccc(Br)cc1 ZINC000006639400 569077835 /nfs/dbraw/zinc/07/78/35/569077835.db2.gz RJKKRAFZPKQIEB-UHFFFAOYSA-N 1 2 412.671 4.081 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036347777 569144170 /nfs/dbraw/zinc/14/41/70/569144170.db2.gz PKKFPXYFWSWRCR-QFIPXVFZSA-N 1 2 422.441 4.308 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036347777 569144171 /nfs/dbraw/zinc/14/41/71/569144171.db2.gz PKKFPXYFWSWRCR-QFIPXVFZSA-N 1 2 422.441 4.308 50 5 HIBALO O=[N+]([O-])c1ccc2nc(N3CC[NH+](Cc4c(F)cccc4Cl)CC3)ccc2c1 ZINC000032916274 527380140 /nfs/dbraw/zinc/38/01/40/527380140.db2.gz JTMCNDWBCULGQI-UHFFFAOYSA-N 1 2 400.841 4.258 50 5 HIBALO CC[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)NCCCOC ZINC000002959673 568830197 /nfs/dbraw/zinc/83/01/97/568830197.db2.gz IIRNZXXOCPJECV-IBGZPJMESA-N 1 2 408.527 4.059 50 5 HIBALO COc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)c([N+](=O)[O-])c1 ZINC000012928100 569024097 /nfs/dbraw/zinc/02/40/97/569024097.db2.gz BZRXEBSFTHUBMG-QFIPXVFZSA-N 1 2 423.494 4.251 50 5 HIBALO COc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)c([N+](=O)[O-])c1 ZINC000012928100 569024098 /nfs/dbraw/zinc/02/40/98/569024098.db2.gz BZRXEBSFTHUBMG-QFIPXVFZSA-N 1 2 423.494 4.251 50 5 HIBALO CCOc1ccc(C[N@H+](C)[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC ZINC000007592482 569283877 /nfs/dbraw/zinc/28/38/77/569283877.db2.gz CCZBYHBEVRGPQR-CQSZACIVSA-N 1 2 412.446 4.245 50 5 HIBALO CCOc1ccc(C[N@@H+](C)[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC ZINC000007592482 569283878 /nfs/dbraw/zinc/28/38/78/569283878.db2.gz CCZBYHBEVRGPQR-CQSZACIVSA-N 1 2 412.446 4.245 50 5 HIBALO O=[N+]([O-])c1ccc(CNc2nc3ccccc3n2CCCn2cc[nH+]c2)cc1Cl ZINC000170607194 569244479 /nfs/dbraw/zinc/24/44/79/569244479.db2.gz LRBJFYFBTUZVMU-UHFFFAOYSA-N 1 2 410.865 4.497 50 5 HIBALO O=[N+]([O-])c1ccc(CNc2[nH+]c3ccccc3n2CCCn2ccnc2)cc1Cl ZINC000170607194 569244481 /nfs/dbraw/zinc/24/44/81/569244481.db2.gz LRBJFYFBTUZVMU-UHFFFAOYSA-N 1 2 410.865 4.497 50 5 HIBALO Cc1cccn2cc(-c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)[nH+]c12 ZINC000009494198 571262975 /nfs/dbraw/zinc/26/29/75/571262975.db2.gz GUPSTUQXODSCHY-UHFFFAOYSA-N 1 2 422.466 4.327 50 5 HIBALO Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c3)[nH+]c12 ZINC000006143562 569014270 /nfs/dbraw/zinc/01/42/70/569014270.db2.gz KOMGZPVVUOCUQH-UHFFFAOYSA-N 1 2 408.439 4.019 50 5 HIBALO O=C(Nc1ccc2c(c1)nc1n2CC[N@@H+](C2CCCCC2)C1)c1cccc([N+](=O)[O-])c1 ZINC000052580713 568770974 /nfs/dbraw/zinc/77/09/74/568770974.db2.gz BTFMFIONEZXLQD-UHFFFAOYSA-N 1 2 419.485 4.345 50 5 HIBALO O=C(Nc1ccc2c(c1)nc1n2CC[N@H+](C2CCCCC2)C1)c1cccc([N+](=O)[O-])c1 ZINC000052580713 568770976 /nfs/dbraw/zinc/77/09/76/568770976.db2.gz BTFMFIONEZXLQD-UHFFFAOYSA-N 1 2 419.485 4.345 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000036347812 569144153 /nfs/dbraw/zinc/14/41/53/569144153.db2.gz BBCPIZSGTBQWOF-JOCHJYFZSA-N 1 2 422.441 4.308 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000036347812 569144154 /nfs/dbraw/zinc/14/41/54/569144154.db2.gz BBCPIZSGTBQWOF-JOCHJYFZSA-N 1 2 422.441 4.308 50 5 HIBALO COc1ccccc1N1CC[NH+](Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1 ZINC000020224106 568594742 /nfs/dbraw/zinc/59/47/42/568594742.db2.gz FDDRKNCIEYXGJX-UHFFFAOYSA-N 1 2 410.499 4.049 50 5 HIBALO COc1ccc(C[NH+]2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1F ZINC000057270676 568825424 /nfs/dbraw/zinc/82/54/24/568825424.db2.gz JQPFWXVILJLROI-UHFFFAOYSA-N 1 2 413.371 4.084 50 5 HIBALO COc1cc(OC)cc([C@H](Nc2ccc([N+](=O)[O-])cc2Cl)c2[nH+]ccn2C)c1 ZINC000012551369 568853597 /nfs/dbraw/zinc/85/35/97/568853597.db2.gz FTDRBDRGTUQJEU-SFHVURJKSA-N 1 2 402.838 4.200 50 5 HIBALO COc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])cc1OC ZINC000036347682 569144226 /nfs/dbraw/zinc/14/42/26/569144226.db2.gz ILYHKDDCFRTXHS-HSZRJFAPSA-N 1 2 407.470 4.409 50 5 HIBALO COc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])cc1OC ZINC000036347682 569144228 /nfs/dbraw/zinc/14/42/28/569144228.db2.gz ILYHKDDCFRTXHS-HSZRJFAPSA-N 1 2 407.470 4.409 50 5 HIBALO CCCCOc1ccc(C[NH+]2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000013322763 569254858 /nfs/dbraw/zinc/25/48/58/569254858.db2.gz VLGXNDNCMNYKAH-UHFFFAOYSA-N 1 2 412.490 4.123 50 5 HIBALO CC(C)c1cc(C(=O)N2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)c2ccccc2n1 ZINC000058024839 568877870 /nfs/dbraw/zinc/87/78/70/568877870.db2.gz IPRVMHLHGXAVSG-UHFFFAOYSA-N 1 2 418.497 4.224 50 5 HIBALO Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)c3)[nH+]c12 ZINC000008833838 569390529 /nfs/dbraw/zinc/39/05/29/569390529.db2.gz QAJJDQFHJQBBHL-UHFFFAOYSA-N 1 2 422.466 4.327 50 5 HIBALO O=[N+]([O-])c1cc(Cl)ccc1N1CC[NH+](Cc2ncc(-c3ccc(F)cc3)o2)CC1 ZINC000012597930 132364864 /nfs/dbraw/zinc/36/48/64/132364864.db2.gz ODZXYDNZMVTERZ-UHFFFAOYSA-N 1 2 416.840 4.365 50 5 HIBALO CN(C)c1ccc2cc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)ccc2[nH+]1 ZINC000048356412 568441153 /nfs/dbraw/zinc/44/11/53/568441153.db2.gz NZMMIOXHYMKKAC-UHFFFAOYSA-N 1 2 419.485 4.064 50 5 HIBALO O=C(c1ccccc1)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000058124088 568888588 /nfs/dbraw/zinc/88/85/88/568888588.db2.gz FJTGGMXMGOQLLB-UHFFFAOYSA-N 1 2 401.466 4.148 50 5 HIBALO O=C(Nc1ccccc1)[C@H](c1ccccc1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000030911742 568901418 /nfs/dbraw/zinc/90/14/18/568901418.db2.gz WNAJGQZBSPBHAL-QHCPKHFHSA-N 1 2 416.481 4.097 50 5 HIBALO CC1(C)Cc2cccc(OC3CC[NH+](Cn4ncc5ccc([N+](=O)[O-])cc54)CC3)c2O1 ZINC000048289368 568434854 /nfs/dbraw/zinc/43/48/54/568434854.db2.gz YPXMHZRKXUIVHM-UHFFFAOYSA-N 1 2 422.485 4.159 50 5 HIBALO Cc1ccccc1CN1c2ccccc2[N@@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000020841643 568644570 /nfs/dbraw/zinc/64/45/70/568644570.db2.gz BYVFNXMEILMAAK-UHFFFAOYSA-N 1 2 400.438 4.070 50 5 aggregator HIBALO Cc1ccccc1CN1c2ccccc2[N@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000020841643 568644571 /nfs/dbraw/zinc/64/45/71/568644571.db2.gz BYVFNXMEILMAAK-UHFFFAOYSA-N 1 2 400.438 4.070 50 5 aggregator HIBALO C[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CC[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000037356254 569272815 /nfs/dbraw/zinc/27/28/15/569272815.db2.gz CHCROBPCRPLFQH-INIZCTEOSA-N 1 2 423.448 4.027 50 5 HIBALO C[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CC[N@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000037356254 569272816 /nfs/dbraw/zinc/27/28/16/569272816.db2.gz CHCROBPCRPLFQH-INIZCTEOSA-N 1 2 423.448 4.027 50 5 HIBALO O=[N+]([O-])c1cccc(-c2[nH+]ccn2C[C@@H](O)COc2c(Cl)cccc2Cl)c1 ZINC000040158407 571204959 /nfs/dbraw/zinc/20/49/59/571204959.db2.gz GDXGRUNUIIFIAV-CQSZACIVSA-N 1 2 408.241 4.205 50 5 HIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)c2ccncc21 ZINC000012549524 132363016 /nfs/dbraw/zinc/36/30/16/132363016.db2.gz HSNMCUWDNCDGMM-UHFFFAOYSA-N 1 2 400.841 4.258 50 5 HIBALO O=[N+]([O-])c1ccc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc1 ZINC000018056390 560774151 /nfs/dbraw/zinc/77/41/51/560774151.db2.gz WLIKSIVHBZEATI-UHFFFAOYSA-N 1 2 410.424 4.180 50 5 HIBALO Cc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1 ZINC000031305904 568922603 /nfs/dbraw/zinc/92/26/03/568922603.db2.gz XIYRAPSFUIGLDF-MRXNPFEDSA-N 1 2 416.909 4.014 50 5 HIBALO CN(C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000012862884 569404069 /nfs/dbraw/zinc/40/40/69/569404069.db2.gz FCTDSKWGTQVIEH-FQEVSTJZSA-N 1 2 413.524 4.328 50 5 HIBALO CN(C(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000012862884 569404071 /nfs/dbraw/zinc/40/40/71/569404071.db2.gz FCTDSKWGTQVIEH-FQEVSTJZSA-N 1 2 413.524 4.328 50 5 HIBALO CC[N@H+](CCCNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1 ZINC000012521628 568842036 /nfs/dbraw/zinc/84/20/36/568842036.db2.gz IWQNAORLNVNQOB-UHFFFAOYSA-N 1 2 413.521 4.188 50 5 HIBALO CC[N@@H+](CCCNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1 ZINC000012521628 568842038 /nfs/dbraw/zinc/84/20/38/568842038.db2.gz IWQNAORLNVNQOB-UHFFFAOYSA-N 1 2 413.521 4.188 50 5 HIBALO CCOCc1c2ccccc2oc1C(=O)Nc1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000012525178 568842434 /nfs/dbraw/zinc/84/24/34/568842434.db2.gz ZOWHZFULWNEVAJ-UHFFFAOYSA-N 1 2 406.398 4.316 50 5 HIBALO Cc1nn(-c2ccccc2)c(Cl)c1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057940710 568868718 /nfs/dbraw/zinc/86/87/18/568868718.db2.gz IZVLLWIRCGIXIQ-UHFFFAOYSA-N 1 2 411.893 4.065 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012762894 568946713 /nfs/dbraw/zinc/94/67/13/568946713.db2.gz OTHDGVJWFHRKIU-QFIPXVFZSA-N 1 2 423.494 4.251 50 5 HIBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012762894 568946715 /nfs/dbraw/zinc/94/67/15/568946715.db2.gz OTHDGVJWFHRKIU-QFIPXVFZSA-N 1 2 423.494 4.251 50 5 HIBALO Cc1ccc(NC(=O)[C@H]([NH2+]Cc2ccc3c(c2)OCO3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000006840972 569152065 /nfs/dbraw/zinc/15/20/65/569152065.db2.gz GBBFSVYJRQADCY-JOCHJYFZSA-N 1 2 419.437 4.102 50 5 HIBALO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000019823709 569430710 /nfs/dbraw/zinc/43/07/10/569430710.db2.gz RIBPUFWURWXTQQ-UHFFFAOYSA-N 1 2 417.465 4.345 50 5 HIBALO Cc1cc(NC(=O)C[N@@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2C)n1 ZINC000024864460 568472952 /nfs/dbraw/zinc/47/29/52/568472952.db2.gz USMDFGZHCOEZHG-QGZVFWFLSA-N 1 2 407.474 4.029 50 5 HIBALO Cc1cc(NC(=O)C[N@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2C)n1 ZINC000024864460 568472954 /nfs/dbraw/zinc/47/29/54/568472954.db2.gz USMDFGZHCOEZHG-QGZVFWFLSA-N 1 2 407.474 4.029 50 5 HIBALO COc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)c([N+](=O)[O-])c1 ZINC000012928104 569024027 /nfs/dbraw/zinc/02/40/27/569024027.db2.gz BZRXEBSFTHUBMG-JOCHJYFZSA-N 1 2 423.494 4.251 50 5 HIBALO COc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)c([N+](=O)[O-])c1 ZINC000012928104 569024028 /nfs/dbraw/zinc/02/40/28/569024028.db2.gz BZRXEBSFTHUBMG-JOCHJYFZSA-N 1 2 423.494 4.251 50 5 HIBALO Cc1ccc(NC(=O)[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000006840976 569152043 /nfs/dbraw/zinc/15/20/43/569152043.db2.gz GBBFSVYJRQADCY-QFIPXVFZSA-N 1 2 419.437 4.102 50 5 HIBALO Cc1ccc(C(=O)NC[C@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)cc1[N+](=O)[O-] ZINC000022907043 557852480 /nfs/dbraw/zinc/85/24/80/557852480.db2.gz CUNZCWBRGABSJK-OAQYLSRUSA-N 1 2 405.454 4.026 50 5 HIBALO Cc1ccc(C(=O)NC[C@H](c2ccco2)[N@H+]2CCc3ccccc3C2)cc1[N+](=O)[O-] ZINC000022907043 557852483 /nfs/dbraw/zinc/85/24/83/557852483.db2.gz CUNZCWBRGABSJK-OAQYLSRUSA-N 1 2 405.454 4.026 50 5 HIBALO CCc1cc(NC2CCN(C(=O)CC(C)C)CC2)nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1 ZINC000058003133 568873763 /nfs/dbraw/zinc/87/37/63/568873763.db2.gz NBIJLYAQHYOXTF-UHFFFAOYSA-N 1 2 411.506 4.063 50 5 HIBALO O=C(Cn1c2ccccc2[nH+]c1NCc1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000007989858 568966676 /nfs/dbraw/zinc/96/66/76/568966676.db2.gz VSNXPRCFXIPFQV-UHFFFAOYSA-N 1 2 401.426 4.195 50 5 HIBALO CN(C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000012792533 569403554 /nfs/dbraw/zinc/40/35/54/569403554.db2.gz ICAIXDSKADCRIX-QFIPXVFZSA-N 1 2 407.495 4.267 50 5 HIBALO CN(C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000012792533 569403555 /nfs/dbraw/zinc/40/35/55/569403555.db2.gz ICAIXDSKADCRIX-QFIPXVFZSA-N 1 2 407.495 4.267 50 5 HIBALO O=C(Cn1c2ccccc2[nH+]c1NCc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009670547 571278575 /nfs/dbraw/zinc/27/85/75/571278575.db2.gz KYKVRIPARNIJFS-UHFFFAOYSA-N 1 2 419.416 4.334 50 5 HIBALO O=C(CSc1ccc(-c2ccc(-n3cc[nH+]c3)cc2)nn1)c1ccc([N+](=O)[O-])cc1 ZINC000009712912 571281294 /nfs/dbraw/zinc/28/12/94/571281294.db2.gz WFHZJMGDDDBVNU-UHFFFAOYSA-N 1 2 417.450 4.213 50 5 HIBALO O=[N+]([O-])c1cc(Cl)ccc1N1CC[NH+](Cc2cc(Cl)cc3c2OCOC3)CC1 ZINC000012538632 132362371 /nfs/dbraw/zinc/36/23/71/132362371.db2.gz UAVXVJOOPAIMHC-UHFFFAOYSA-N 1 2 424.284 4.090 50 5 HIBALO CN(C(=O)C[N@@H+]1CCC[C@H]1Cc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000048289894 568435020 /nfs/dbraw/zinc/43/50/20/568435020.db2.gz GFIMFVKFRAGYRB-INIZCTEOSA-N 1 2 405.857 4.057 50 5 HIBALO CN(C(=O)C[N@H+]1CCC[C@H]1Cc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000048289894 568435022 /nfs/dbraw/zinc/43/50/22/568435022.db2.gz GFIMFVKFRAGYRB-INIZCTEOSA-N 1 2 405.857 4.057 50 5 HIBALO Cc1ccc(CN2c3ccccc3[N@@H+](CC(=O)c3ccc([N+](=O)[O-])cc3)C2=N)cc1 ZINC000020130833 568589696 /nfs/dbraw/zinc/58/96/96/568589696.db2.gz ZZTYBZRUUOWNJO-UHFFFAOYSA-N 1 2 400.438 4.070 50 5 aggregator HIBALO Cc1ccc(CN2c3ccccc3[N@H+](CC(=O)c3ccc([N+](=O)[O-])cc3)C2=N)cc1 ZINC000020130833 568589697 /nfs/dbraw/zinc/58/96/97/568589697.db2.gz ZZTYBZRUUOWNJO-UHFFFAOYSA-N 1 2 400.438 4.070 50 5 aggregator HIBALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012857640 569011257 /nfs/dbraw/zinc/01/12/57/569011257.db2.gz PVMYDCRXIBUTCE-MRXNPFEDSA-N 1 2 407.474 4.029 50 5 HIBALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012857640 569011258 /nfs/dbraw/zinc/01/12/58/569011258.db2.gz PVMYDCRXIBUTCE-MRXNPFEDSA-N 1 2 407.474 4.029 50 5 HIBALO Cc1cc(NC(=O)C[N@@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2C)n1 ZINC000024864465 568472894 /nfs/dbraw/zinc/47/28/94/568472894.db2.gz USMDFGZHCOEZHG-KRWDZBQOSA-N 1 2 407.474 4.029 50 5 HIBALO Cc1cc(NC(=O)C[N@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2C)n1 ZINC000024864465 568472895 /nfs/dbraw/zinc/47/28/95/568472895.db2.gz USMDFGZHCOEZHG-KRWDZBQOSA-N 1 2 407.474 4.029 50 5 HIBALO O=C(Nc1ccccc1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000030911744 568901316 /nfs/dbraw/zinc/90/13/16/568901316.db2.gz WNAJGQZBSPBHAL-HSZRJFAPSA-N 1 2 416.481 4.097 50 5 HIBALO COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012927048 569023862 /nfs/dbraw/zinc/02/38/62/569023862.db2.gz GYFUEMBJIMXGNO-QFIPXVFZSA-N 1 2 423.494 4.251 50 5 HIBALO COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012927048 569023863 /nfs/dbraw/zinc/02/38/63/569023863.db2.gz GYFUEMBJIMXGNO-QFIPXVFZSA-N 1 2 423.494 4.251 50 5 HIBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)NCCSc1ccc(Cl)cc1 ZINC000016695420 569070501 /nfs/dbraw/zinc/07/05/01/569070501.db2.gz GSSVJDOCWCYDSQ-AWEZNQCLSA-N 1 2 407.923 4.150 50 5 HIBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)NCCSc1ccc(Cl)cc1 ZINC000016695420 569070502 /nfs/dbraw/zinc/07/05/02/569070502.db2.gz GSSVJDOCWCYDSQ-AWEZNQCLSA-N 1 2 407.923 4.150 50 5 HIBALO COc1cccc(N(C(C)=O)C2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000034683428 568733734 /nfs/dbraw/zinc/73/37/34/568733734.db2.gz WUARZTNOXWPFKG-UHFFFAOYSA-N 1 2 417.893 4.274 50 5 HIBALO COc1cc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])cc(OC)c1 ZINC000036347792 569144131 /nfs/dbraw/zinc/14/41/31/569144131.db2.gz LTKRASHWUHSFHL-HSZRJFAPSA-N 1 2 407.470 4.409 50 5 HIBALO COc1cc(C[N@H+]2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])cc(OC)c1 ZINC000036347792 569144132 /nfs/dbraw/zinc/14/41/32/569144132.db2.gz LTKRASHWUHSFHL-HSZRJFAPSA-N 1 2 407.470 4.409 50 5 HIBALO