smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224531249 569947417 /nfs/dbraw/zinc/94/74/17/569947417.db2.gz UMBOAFHVUAAMHE-HSZRJFAPSA-N 1 0 488.610 3.442 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000224690042 569953659 /nfs/dbraw/zinc/95/36/59/569953659.db2.gz FXYHPCWBSCBEHC-IBGZPJMESA-N 1 0 488.610 3.360 40 5 JGBBRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224796775 569957986 /nfs/dbraw/zinc/95/79/86/569957986.db2.gz YZCVBIWLDJCWNW-QFIPXVFZSA-N 1 0 474.583 3.052 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccncc2)n1CCC[NH+](C)C ZINC000012491811 526080595 /nfs/dbraw/zinc/08/05/95/526080595.db2.gz PGUBEDXIVLABIE-UHFFFAOYSA-N 1 0 455.544 3.239 40 5 JGBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCC(N)=O ZINC000016195361 556128983 /nfs/dbraw/zinc/12/89/83/556128983.db2.gz LVZDSFWRCOLXKD-UHFFFAOYSA-N 1 0 487.738 3.085 40 5 JGBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000057315670 569597127 /nfs/dbraw/zinc/59/71/27/569597127.db2.gz SOLUUOBGFXARJS-UHFFFAOYSA-N 1 0 481.553 3.376 40 5 JGBBRO Cc1ccc([C@@H](OC[C@H](O)C[NH2+][C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000034868033 569668110 /nfs/dbraw/zinc/66/81/10/569668110.db2.gz DJKJEDRVBXWITK-ZJSPYRCASA-N 1 0 466.534 3.054 40 5 JGBBRO [NH2+]=C1Nc2nc3ccccc3n2[C@H](C2=C(N3CCOCC3)C(=Cc3cccc([N+](=O)[O-])c3)CC2)N1 ZINC000101373600 569794655 /nfs/dbraw/zinc/79/46/55/569794655.db2.gz ZNHHCGRNCRVKME-AKXFXYSNSA-N 1 0 471.521 3.456 40 5 JGBBRO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103536485 569835991 /nfs/dbraw/zinc/83/59/91/569835991.db2.gz BHHKDNBRFKGAJY-PLOUGOBLSA-N 1 0 480.908 3.296 40 5 JGBBRO Cc1ccc([C@H](OC[C@H](O)C[NH2+][C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000253993078 570105420 /nfs/dbraw/zinc/10/54/20/570105420.db2.gz DJKJEDRVBXWITK-FXSWLTOZSA-N 1 0 466.534 3.054 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000260886054 570161538 /nfs/dbraw/zinc/16/15/38/570161538.db2.gz CSPNZHCWEHBNMU-LJQANCHMSA-N 1 0 488.610 3.360 40 5 JGBBRO COc1ccc2c3nccc4c5cc(OCC(=O)NCCC[NH+](C)C)ccc5n(c43)c(=O)c2c1OC ZINC000008792383 554685783 /nfs/dbraw/zinc/68/57/83/554685783.db2.gz BOHPUOXJCPBPMX-UHFFFAOYSA-N 1 0 488.544 3.056 40 5 biogenic JGBBRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000008831735 554723583 /nfs/dbraw/zinc/72/35/83/554723583.db2.gz VUEVKQNUFLIZMV-UHFFFAOYSA-N 1 0 468.583 3.074 40 5 JGBBRO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851644 569716367 /nfs/dbraw/zinc/71/63/67/569716367.db2.gz MMBCUTPJVMZYSX-SYSFZUQMSA-N 1 0 480.908 3.296 40 5 JGBBRO C[NH+]1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1 ZINC000095921417 569729795 /nfs/dbraw/zinc/72/97/95/569729795.db2.gz YLQODGGPIHWTHR-UHFFFAOYSA-N 1 0 454.439 3.277 40 5 in-vitro JGBBRO C[NH+](C)CCCn1ccc2nc3ccn(-c4nc(SCc5ccccc5)n[nH]4)c(=O)c3cc2c1=O ZINC000040398957 569825942 /nfs/dbraw/zinc/82/59/42/569825942.db2.gz HQWOQCXKPWZKCT-UHFFFAOYSA-N 1 0 487.589 3.063 40 5 JGBBRO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103536497 569836001 /nfs/dbraw/zinc/83/60/01/569836001.db2.gz BHHKDNBRFKGAJY-FLFXDLLNSA-N 1 0 480.908 3.296 40 5 JGBBRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224692255 569953709 /nfs/dbraw/zinc/95/37/09/569953709.db2.gz RXMCKJZORZCOAH-HSZRJFAPSA-N 1 0 488.610 3.442 40 5 JGBBRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224846244 569960150 /nfs/dbraw/zinc/96/01/50/569960150.db2.gz YKTDNBKLVDCEHD-HSZRJFAPSA-N 1 0 488.610 3.442 40 5 JGBBRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000224847478 569960258 /nfs/dbraw/zinc/96/02/58/569960258.db2.gz IZIDDHBVJOARQY-UHFFFAOYSA-N 1 0 488.610 3.443 40 5 JGBBRO Cc1ccc([C@H](OC[C@H](O)C[NH2+][C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000034868031 563117129 /nfs/dbraw/zinc/11/71/29/563117129.db2.gz DJKJEDRVBXWITK-XDZVQPMWSA-N 1 0 466.534 3.054 40 5 JGBBRO C[C@@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000064062059 569616141 /nfs/dbraw/zinc/61/61/41/569616141.db2.gz JVEWLFXQCRLVCY-QIPNKBJNSA-N 1 0 455.555 3.244 40 5 JGBBRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224528931 569947318 /nfs/dbraw/zinc/94/73/18/569947318.db2.gz DPEJLINFCQSBFN-SFHVURJKSA-N 1 0 474.583 3.052 40 5 JGBBRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224528981 569947335 /nfs/dbraw/zinc/94/73/35/569947335.db2.gz DPEJLINFCQSBFN-GOSISDBHSA-N 1 0 474.583 3.052 40 5 JGBBRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224692214 569953692 /nfs/dbraw/zinc/95/36/92/569953692.db2.gz RXMCKJZORZCOAH-QHCPKHFHSA-N 1 0 488.610 3.442 40 5 JGBBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccncc2)n1CCC[NH+](C)C ZINC000012491822 525568141 /nfs/dbraw/zinc/56/81/41/525568141.db2.gz JUVPKPARVZYUPE-UHFFFAOYSA-N 1 0 455.544 3.239 40 5 JGBBRO CC1CC[NH+](CCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1 ZINC000013671812 555563221 /nfs/dbraw/zinc/56/32/21/555563221.db2.gz GPVJRCBLIYHFSV-UHFFFAOYSA-N 1 0 474.583 3.028 40 5 JGBBRO Cc1cc(C)c(OCC(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)c(Br)c1 ZINC000020154344 555673861 /nfs/dbraw/zinc/67/38/61/555673861.db2.gz KLFYKLSGHBAOJS-UHFFFAOYSA-N 1 0 463.332 3.401 40 5 JGBBRO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103529354 569835849 /nfs/dbraw/zinc/83/58/49/569835849.db2.gz MMBCUTPJVMZYSX-VEBYGKHWSA-N 1 0 480.908 3.296 40 5 JGBBRO Cc1c([N+]2=C3CCCCCN3[C@@](O)(c3cccc([N+](=O)[O-])c3)C2)c(=O)n(-c2ccccc2)n1C ZINC000027525044 556287440 /nfs/dbraw/zinc/28/74/40/556287440.db2.gz WCYNREJCMNWPNS-VWLOTQADSA-N 1 0 462.530 3.043 40 5 JGBBRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224796928 569958033 /nfs/dbraw/zinc/95/80/33/569958033.db2.gz BNTXZYNWUXSHCT-JOCHJYFZSA-N 1 0 488.610 3.360 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)S(C)(=O)=O ZINC000224798190 569958074 /nfs/dbraw/zinc/95/80/74/569958074.db2.gz JLINLHISPJLFDA-UHFFFAOYSA-N 1 0 488.610 3.362 40 5 JGBBRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000224798072 569958079 /nfs/dbraw/zinc/95/80/79/569958079.db2.gz OAXQGVWKRMUULI-UHFFFAOYSA-N 1 0 474.583 3.053 40 5 JGBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000020154305 555673829 /nfs/dbraw/zinc/67/38/29/555673829.db2.gz BNBMMDJFEFUUNC-UHFFFAOYSA-N 1 0 454.487 3.155 40 5 JGBBRO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](C2=C(N3CCOCC3)C(=Cc3cccc([N+](=O)[O-])c3)CC2)N1 ZINC000101373602 569795034 /nfs/dbraw/zinc/79/50/34/569795034.db2.gz ZNHHCGRNCRVKME-IOUNIBQOSA-N 1 0 471.521 3.456 40 5 JGBBRO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000104015099 569839877 /nfs/dbraw/zinc/83/98/77/569839877.db2.gz UQMNCONZWQQSDX-ZVVFGRKBSA-N 1 0 480.908 3.296 40 5 JGBBRO CS(=O)(=O)N(CCCC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)c1cccc([N+](=O)[O-])c1 ZINC000224693530 569953822 /nfs/dbraw/zinc/95/38/22/569953822.db2.gz FEDWTPOMIFUFMC-UHFFFAOYSA-N 1 0 488.610 3.443 40 5 JGBBRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224796820 569957994 /nfs/dbraw/zinc/95/79/94/569957994.db2.gz YZCVBIWLDJCWNW-JOCHJYFZSA-N 1 0 474.583 3.052 40 5 JGBBRO C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224844187 569959998 /nfs/dbraw/zinc/95/99/98/569959998.db2.gz OQYIKVBXWHJWMY-GOSISDBHSA-N 1 0 474.583 3.052 40 5 JGBBRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000008898251 554788647 /nfs/dbraw/zinc/78/86/47/554788647.db2.gz SZPSLKZDBCZAFQ-UHFFFAOYSA-N 1 0 482.610 3.464 40 5 JGBBRO CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)CC1 ZINC000020154306 555673855 /nfs/dbraw/zinc/67/38/55/555673855.db2.gz QVRJNBLJLLESIR-UHFFFAOYSA-N 1 0 468.514 3.401 40 5 JGBBRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000014277264 555785545 /nfs/dbraw/zinc/78/55/45/555785545.db2.gz WDWARIGWGWJGCD-UHFFFAOYSA-N 1 0 482.610 3.464 40 5 JGBBRO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000012170522 555933718 /nfs/dbraw/zinc/93/37/18/555933718.db2.gz NGJGUUHKFMYFIY-FQEVSTJZSA-N 1 0 489.528 3.496 40 5 JGBBRO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 ZINC000012170534 555934066 /nfs/dbraw/zinc/93/40/66/555934066.db2.gz WLZRJTMGYVJMOY-NRFANRHFSA-N 1 0 489.528 3.496 40 5 JGBBRO Cc1ccc([C@H](OC[C@@H](O)C[NH2+][C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000034868035 569668160 /nfs/dbraw/zinc/66/81/60/569668160.db2.gz DJKJEDRVBXWITK-QEGGNFSNSA-N 1 0 466.534 3.054 40 5 JGBBRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035844107 569714904 /nfs/dbraw/zinc/71/49/04/569714904.db2.gz UFBXMWZFKFEGKW-JQGROFRJSA-N 1 0 480.908 3.296 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000224513122 569946870 /nfs/dbraw/zinc/94/68/70/569946870.db2.gz ZELYVZCUHCBGOE-UHFFFAOYSA-N 1 0 488.610 3.362 40 5 JGBBRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224531203 569947430 /nfs/dbraw/zinc/94/74/30/569947430.db2.gz UMBOAFHVUAAMHE-QHCPKHFHSA-N 1 0 488.610 3.442 40 5 JGBBRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000224532621 569947471 /nfs/dbraw/zinc/94/74/71/569947471.db2.gz UPCYOGPNNPLUAE-UHFFFAOYSA-N 1 0 488.610 3.443 40 5 JGBBRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224796880 569957997 /nfs/dbraw/zinc/95/79/97/569957997.db2.gz BNTXZYNWUXSHCT-QFIPXVFZSA-N 1 0 488.610 3.360 40 5 JGBBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000064062060 195433475 /nfs/dbraw/zinc/43/34/75/195433475.db2.gz JVEWLFXQCRLVCY-JDHBMAKCSA-N 1 0 455.555 3.244 40 5 JGBBRO CC1CC[NH+](CCCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000013671152 555562466 /nfs/dbraw/zinc/56/24/66/555562466.db2.gz DEOQEXNCUSUESS-UHFFFAOYSA-N 1 0 474.583 3.028 40 5 JGBBRO CC1CCN(c2ccc(C(=O)Nc3ccc(N4CC[NH2+]CC4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])CC1 ZINC000020154296 555673892 /nfs/dbraw/zinc/67/38/92/555673892.db2.gz ADOBYKMTCLELHA-UHFFFAOYSA-N 1 0 468.514 3.401 40 5 JGBBRO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 ZINC000012170529 555934087 /nfs/dbraw/zinc/93/40/87/555934087.db2.gz WLZRJTMGYVJMOY-OAQYLSRUSA-N 1 0 489.528 3.496 40 5 JGBBRO Cc1ccc([C@H](OC[C@H](O)C[NH2+][C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000013098044 556296104 /nfs/dbraw/zinc/29/61/04/556296104.db2.gz DJKJEDRVBXWITK-KEVKATSASA-N 1 0 466.534 3.054 40 5 JGBBRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000108273847 569859372 /nfs/dbraw/zinc/85/93/72/569859372.db2.gz PFCSCIWMXVBXQE-UHFFFAOYSA-N 1 0 468.583 3.074 40 5 JGBBRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224632547 569951625 /nfs/dbraw/zinc/95/16/25/569951625.db2.gz DCBHYUSCGQNCJH-QFIPXVFZSA-N 1 0 474.583 3.052 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(C)(=O)=O ZINC000224633919 569951658 /nfs/dbraw/zinc/95/16/58/569951658.db2.gz PTKPSLSOKFGDQZ-UHFFFAOYSA-N 1 0 488.610 3.362 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000260894849 570162211 /nfs/dbraw/zinc/16/22/11/570162211.db2.gz FXYHPCWBSCBEHC-LJQANCHMSA-N 1 0 488.610 3.360 40 5 JGBBRO C[NH+](C)CCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329041245 570182743 /nfs/dbraw/zinc/18/27/43/570182743.db2.gz SHBDMCLWGNWJPV-UHFFFAOYSA-N 1 0 476.459 3.380 40 5 JGBBRO Cc1c([N+]2=C3CCCCCN3[C@](O)(c3cccc([N+](=O)[O-])c3)C2)c(=O)n(-c2ccccc2)n1C ZINC000027525045 525822796 /nfs/dbraw/zinc/82/27/96/525822796.db2.gz WCYNREJCMNWPNS-RUZDIDTESA-N 1 0 462.530 3.043 40 5 JGBBRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000009286747 555060483 /nfs/dbraw/zinc/06/04/83/555060483.db2.gz UQMNCONZWQQSDX-FVJVTNMWSA-N 1 0 480.908 3.296 40 5 JGBBRO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000009350256 555117203 /nfs/dbraw/zinc/11/72/03/555117203.db2.gz UFBXMWZFKFEGKW-VEBYGKHWSA-N 1 0 480.908 3.296 40 5 JGBBRO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000013647377 555551698 /nfs/dbraw/zinc/55/16/98/555551698.db2.gz KQZYRNKVSGXEGR-UHFFFAOYSA-N 1 0 474.583 3.172 40 5 JGBBRO C[C@@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000064062057 569616079 /nfs/dbraw/zinc/61/60/79/569616079.db2.gz JVEWLFXQCRLVCY-CSJJWKTESA-N 1 0 455.555 3.244 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000224528856 569947340 /nfs/dbraw/zinc/94/73/40/569947340.db2.gz CSPNZHCWEHBNMU-IBGZPJMESA-N 1 0 488.610 3.360 40 5 JGBBRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224632711 569951607 /nfs/dbraw/zinc/95/16/07/569951607.db2.gz DUHGCSPGKDWWOM-JOCHJYFZSA-N 1 0 488.610 3.360 40 5 JGBBRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224632669 569951638 /nfs/dbraw/zinc/95/16/38/569951638.db2.gz DUHGCSPGKDWWOM-QFIPXVFZSA-N 1 0 488.610 3.360 40 5 JGBBRO C[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224844143 569959976 /nfs/dbraw/zinc/95/99/76/569959976.db2.gz OQYIKVBXWHJWMY-SFHVURJKSA-N 1 0 474.583 3.052 40 5 JGBBRO C[NH+](C)CCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328962606 570179549 /nfs/dbraw/zinc/17/95/49/570179549.db2.gz BKGFZWFLBBJXQW-UHFFFAOYSA-N 1 0 476.459 3.380 40 5 JGBBRO O=C1c2ccc([N+](=O)[O-])cc2N(O)C1=c1ccc(=C2C(=O)c3ccc([N+](=O)[O-])cc3[N+]2=O)cc1 ZINC000004265832 194386694 /nfs/dbraw/zinc/38/66/94/194386694.db2.gz CRVBTIMACCESNM-UHFFFAOYSA-N 1 0 458.342 3.158 40 5 JGBBRO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000010111142 555622111 /nfs/dbraw/zinc/62/21/11/555622111.db2.gz BIMTYVUZXTZETJ-UHFFFAOYSA-N 1 0 474.583 3.172 40 5 JGBBRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](CC)CC3)cc2)cc1[N+](=O)[O-] ZINC000032125132 556428772 /nfs/dbraw/zinc/42/87/72/556428772.db2.gz HWAWPRKQVOVNKX-UHFFFAOYSA-N 1 0 457.556 3.262 40 5 JGBBRO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851643 569716427 /nfs/dbraw/zinc/71/64/27/569716427.db2.gz MMBCUTPJVMZYSX-JQGROFRJSA-N 1 0 480.908 3.296 40 5 JGBBRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224511602 569946813 /nfs/dbraw/zinc/94/68/13/569946813.db2.gz JCEPIEDVHZNTGR-JOCHJYFZSA-N 1 0 474.583 3.052 40 5 JGBBRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224632594 569951644 /nfs/dbraw/zinc/95/16/44/569951644.db2.gz DCBHYUSCGQNCJH-JOCHJYFZSA-N 1 0 474.583 3.052 40 5 JGBBRO Cc1ccc(S(=O)(=O)Oc2ccc3oc4c(CO)ccc(NCC[NH+](C)C)c4c(=O)c3c2)cc1 ZINC000005486762 525626138 /nfs/dbraw/zinc/62/61/38/525626138.db2.gz SEVKFSGZVZFIMA-UHFFFAOYSA-N 1 0 482.558 3.488 40 5 in-vitro JGBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCC(N)=O ZINC000016688339 556151968 /nfs/dbraw/zinc/15/19/68/556151968.db2.gz ZPSNVQPXQZXVBI-UHFFFAOYSA-N 1 0 457.314 3.366 40 5 JGBBRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224511725 569946810 /nfs/dbraw/zinc/94/68/10/569946810.db2.gz RBUCWGWSIBOLJP-JOCHJYFZSA-N 1 0 488.610 3.360 40 5 JGBBRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224511675 569946845 /nfs/dbraw/zinc/94/68/45/569946845.db2.gz RBUCWGWSIBOLJP-QFIPXVFZSA-N 1 0 488.610 3.360 40 5 JGBBRO CS(=O)(=O)N(CCCC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1cccc([N+](=O)[O-])c1 ZINC000224633791 569951656 /nfs/dbraw/zinc/95/16/56/569951656.db2.gz OMNVTVNNPFNMPN-UHFFFAOYSA-N 1 0 474.583 3.053 40 5 JGBBRO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224690109 569953644 /nfs/dbraw/zinc/95/36/44/569953644.db2.gz GFUJPAPPXHYMLJ-SFHVURJKSA-N 1 0 474.583 3.052 40 5 JGBBRO C[NH+](C)CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329024988 570182180 /nfs/dbraw/zinc/18/21/80/570182180.db2.gz PDYZIZCULZEKKJ-UHFFFAOYSA-N 1 0 476.459 3.380 40 5 JGBBRO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000012170516 555933748 /nfs/dbraw/zinc/93/37/48/555933748.db2.gz NGJGUUHKFMYFIY-HXUWFJFHSA-N 1 0 489.528 3.496 40 5 JGBBRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224511549 569946842 /nfs/dbraw/zinc/94/68/42/569946842.db2.gz JCEPIEDVHZNTGR-QFIPXVFZSA-N 1 0 474.583 3.052 40 5 JGBBRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000224512978 569946881 /nfs/dbraw/zinc/94/68/81/569946881.db2.gz NHLMNJQHJMWIDH-UHFFFAOYSA-N 1 0 474.583 3.053 40 5 JGBBRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224846198 569960172 /nfs/dbraw/zinc/96/01/72/569960172.db2.gz YKTDNBKLVDCEHD-QHCPKHFHSA-N 1 0 488.610 3.442 40 5 JGBBRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000016681618 556151150 /nfs/dbraw/zinc/15/11/50/556151150.db2.gz URIJSJGAEBLHRM-UHFFFAOYSA-N 1 0 456.499 3.174 40 5 JGBBRO Cc1ccc([C@@H](OC[C@@H](O)C[NH2+][C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000034868036 569668105 /nfs/dbraw/zinc/66/81/05/569668105.db2.gz DJKJEDRVBXWITK-SSUZURRFSA-N 1 0 466.534 3.054 40 5 JGBBRO C[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224690155 569953630 /nfs/dbraw/zinc/95/36/30/569953630.db2.gz GFUJPAPPXHYMLJ-GOSISDBHSA-N 1 0 474.583 3.052 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000224844075 569959964 /nfs/dbraw/zinc/95/99/64/569959964.db2.gz VBHWQLZUPVPSMX-IBGZPJMESA-N 1 0 488.610 3.360 40 5 JGBBRO Cc1ccc([C@H](OC[C@H](O)C[NH2+][C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000253993083 570105411 /nfs/dbraw/zinc/10/54/11/570105411.db2.gz DJKJEDRVBXWITK-VEYUFSJPSA-N 1 0 466.534 3.054 40 5 JGBBRO Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000260902674 570162939 /nfs/dbraw/zinc/16/29/39/570162939.db2.gz VBHWQLZUPVPSMX-LJQANCHMSA-N 1 0 488.610 3.360 40 5 JGBBRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000009350260 555117142 /nfs/dbraw/zinc/11/71/42/555117142.db2.gz UFBXMWZFKFEGKW-BKJGLDIHSA-N 1 0 480.908 3.296 40 5 JGBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000020154294 555673807 /nfs/dbraw/zinc/67/38/07/555673807.db2.gz DURLZKOSQXCPKF-UHFFFAOYSA-N 1 0 454.487 3.155 40 5 JGBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000057315956 569597370 /nfs/dbraw/zinc/59/73/70/569597370.db2.gz JDXNNHVWWHBBJO-XBXARRHUSA-N 1 0 458.902 3.439 40 5 JGBBRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035124462 569675119 /nfs/dbraw/zinc/67/51/19/569675119.db2.gz UQMNCONZWQQSDX-PLOUGOBLSA-N 1 0 480.908 3.296 40 5 JGBBRO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851551 569716424 /nfs/dbraw/zinc/71/64/24/569716424.db2.gz BHHKDNBRFKGAJY-ZVVFGRKBSA-N 1 0 480.908 3.296 40 5 JGBBRO