smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[N@@H+](C[C@H](O)Cn2ccnc2-c2cccc([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000058209928 205262142 /nfs/dbraw/zinc/26/21/42/205262142.db2.gz SXUSGEADOUPGAU-VBQJREDUSA-N 1 0 360.414 1.928 50 5 FDBARO O=[N+]([O-])c1ccc2cnn(CN3CCC(C[NH+]4CCOCC4)CC3)c2c1 ZINC000048274218 206081671 /nfs/dbraw/zinc/08/16/71/206081671.db2.gz RDKSLNODHIDHLO-UHFFFAOYSA-N 1 0 359.430 1.946 50 5 FDBARO CC(C)[C@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000024765938 519014213 /nfs/dbraw/zinc/01/42/13/519014213.db2.gz KLXUTAABSPZJSN-AWEZNQCLSA-N 1 0 374.445 1.287 50 5 FDBARO O=[N+]([O-])c1ccc(OC[C@H](O)C[NH2+]C[C@H]2COc3ccccc3O2)cc1 ZINC000004142731 204122915 /nfs/dbraw/zinc/12/29/15/204122915.db2.gz FCFAYBLAXKAHDB-ZBFHGGJFSA-N 1 0 360.366 1.764 50 5 FDBARO COc1ccc(S(=O)(=O)NC2CC[NH+](C3CC3)CC2)cc1[N+](=O)[O-] ZINC000012931608 518644202 /nfs/dbraw/zinc/64/42/02/518644202.db2.gz LKWYKSRAXFGNPP-UHFFFAOYSA-N 1 0 355.416 1.509 50 5 FDBARO C[N@@+]1(CC2CC2)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000245204948 537655066 /nfs/dbraw/zinc/65/50/66/537655066.db2.gz JVLBPIPGETUEET-UGTAXJHQSA-O 1 0 356.442 1.670 50 5 world FDBARO COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000040105044 205055517 /nfs/dbraw/zinc/05/55/17/205055517.db2.gz LKINEXRVAZXVIQ-LLVKDONJSA-N 1 0 355.416 1.366 50 5 FDBARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC ZINC000004859580 204170980 /nfs/dbraw/zinc/17/09/80/204170980.db2.gz AFNPLUMDSLEAPD-GFCCVEGCSA-N 1 0 350.419 1.884 50 5 in-vitro FDBARO CC[N+](CC)(CC)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 ZINC000005884573 204230337 /nfs/dbraw/zinc/23/03/37/204230337.db2.gz LFDRQHONPOADRH-UHFFFAOYSA-O 1 0 350.483 1.956 50 5 FDBARO C[C@@H]1C[NH+](C[C@H](O)Cn2ccnc2-c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1 ZINC000058209930 205262795 /nfs/dbraw/zinc/26/27/95/205262795.db2.gz SXUSGEADOUPGAU-CPUCHLNUSA-N 1 0 360.414 1.928 50 5 FDBARO CN1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1 ZINC000004087037 206165303 /nfs/dbraw/zinc/16/53/03/206165303.db2.gz MDTNEKOCBFRUJT-UHFFFAOYSA-N 1 0 360.395 1.995 50 5 FDBARO C[NH+]1CCN(CCCN2C(=O)CS[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004906016 206185398 /nfs/dbraw/zinc/18/53/98/206185398.db2.gz QGPWMGQFLHUUKX-QGZVFWFLSA-N 1 0 364.471 1.806 50 5 FDBARO CC[NH+](CC)CCNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004866807 518316664 /nfs/dbraw/zinc/31/66/64/518316664.db2.gz IILGJTBJSOGOIO-UHFFFAOYSA-N 1 0 350.419 1.503 50 5 FDBARO C[NH+](C)C1(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCCCC1 ZINC000015168763 518712325 /nfs/dbraw/zinc/71/23/25/518712325.db2.gz VLLIBNZVDBBWOS-UHFFFAOYSA-N 1 0 356.448 1.919 50 5 FDBARO Cc1cc(=O)n(C)c(=O)n1[C@H](C)C[N+](C)(C)Cc1cccc([N+](=O)[O-])c1 ZINC000002390817 204036445 /nfs/dbraw/zinc/03/64/45/204036445.db2.gz VUIKNPRNNZWUAB-CQSZACIVSA-N 1 0 361.422 1.601 50 5 FDBARO Cc1nn(CC(=O)NC2CC[NH+](Cc3ccccn3)CC2)c(C)c1[N+](=O)[O-] ZINC000048363822 205161422 /nfs/dbraw/zinc/16/14/22/205161422.db2.gz HBSZMUDZYDDJGZ-UHFFFAOYSA-N 1 0 372.429 1.584 50 5 FDBARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009483141 518506495 /nfs/dbraw/zinc/50/64/95/518506495.db2.gz RUCPNNWCOQOMKP-HUUCEWRRSA-N 1 0 361.446 1.807 50 5 FDBARO O=C(Cn1cc([N+](=O)[O-])ccc1=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012981343 518645767 /nfs/dbraw/zinc/64/57/67/518645767.db2.gz WFYMTHJNXFAPLC-HNNXBMFYSA-N 1 0 356.382 1.147 50 5 FDBARO CN(C(=O)CCNC(=O)Nc1ccccc1[N+](=O)[O-])C1CC[NH+](C)CC1 ZINC000032927893 519552874 /nfs/dbraw/zinc/55/28/74/519552874.db2.gz GQLFODSWTUCFQO-UHFFFAOYSA-N 1 0 363.418 1.659 50 5 FDBARO O=[N+]([O-])c1cc([N+](=O)[O-])c(OC[C@@H](O)C[n+]2ccccc2)c([N+](=O)[O-])c1 ZINC000107399410 808349204 /nfs/dbraw/zinc/34/92/04/808349204.db2.gz UTCWWUNRAZVPDS-NSHDSACASA-N 1 0 365.278 1.139 50 5 FDBARO C[C@@H]1C[N@@H+](C[C@@H](O)Cn2ccnc2-c2cccc([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000106147624 206013602 /nfs/dbraw/zinc/01/36/02/206013602.db2.gz SXUSGEADOUPGAU-JKIFEVAISA-N 1 0 360.414 1.928 50 5 FDBARO Cc1nn(Cc2ccc(C(=O)N3CC[N@@H+]4CCC[C@H]4C3)o2)c(C)c1[N+](=O)[O-] ZINC000002776887 204056561 /nfs/dbraw/zinc/05/65/61/204056561.db2.gz MROJLOQJLOSFEV-AWEZNQCLSA-N 1 0 373.413 1.970 50 5 FDBARO O=C(NCCCC[NH+]1CCOCC1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000040154772 208237694 /nfs/dbraw/zinc/23/76/94/208237694.db2.gz QTTXSHAVSYVLMP-UHFFFAOYSA-N 1 0 373.413 1.623 50 5 FDBARO O=[N+]([O-])c1ccc(OC[C@@H](O)C[NH2+]C[C@@H]2COc3ccccc3O2)cc1 ZINC000002501624 518243730 /nfs/dbraw/zinc/24/37/30/518243730.db2.gz FCFAYBLAXKAHDB-GOEBONIOSA-N 1 0 360.366 1.764 50 5 FDBARO O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCN1CC[NH2+]CC1 ZINC000004014700 518283560 /nfs/dbraw/zinc/28/35/60/518283560.db2.gz SWIJIYFLAFOREA-UHFFFAOYSA-N 1 0 363.296 1.839 50 5 FDBARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1cc([N+](=O)[O-])c[nH]c1=O ZINC000023740926 518963831 /nfs/dbraw/zinc/96/38/31/518963831.db2.gz FOKMTJJFCXIPFS-MRXNPFEDSA-N 1 0 356.382 1.850 50 5 FDBARO C[N@+]1(CC2CC2)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000245204949 537655464 /nfs/dbraw/zinc/65/54/64/537655464.db2.gz JVLBPIPGETUEET-WIXLDOGYSA-O 1 0 356.442 1.670 50 5 fda FDBARO Cc1cc(C(=O)NCc2ccnc(N3CC[NH+](C)CC3)c2)ccc1[N+](=O)[O-] ZINC000047672161 136122868 /nfs/dbraw/zinc/12/28/68/136122868.db2.gz NFJGBKXGDULPRM-UHFFFAOYSA-N 1 0 369.425 1.980 50 5 FDBARO COc1ccc(C[NH2+][C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1F ZINC000032819304 519543193 /nfs/dbraw/zinc/54/31/93/519543193.db2.gz ZXENUEZYMDRYMQ-WBVHZDCISA-N 1 0 350.346 1.927 50 5 FDBARO COc1ccc(C[NH2+][C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1F ZINC000032819306 519542967 /nfs/dbraw/zinc/54/29/67/519542967.db2.gz ZXENUEZYMDRYMQ-NVXWUHKLSA-N 1 0 350.346 1.927 50 5 FDBARO CN(C)C(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000058356693 522251261 /nfs/dbraw/zinc/25/12/61/522251261.db2.gz JATXQBVGTHBVNY-OAHLLOKOSA-N 1 0 363.418 1.659 50 5 FDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC[C@H]3CCCO3)[C@H]2C1 ZINC000245326523 571097497 /nfs/dbraw/zinc/09/74/97/571097497.db2.gz FRJORIPIMKZPGU-SOLBZPMBSA-N 1 0 374.441 1.183 50 5 FDBARO CNC(=O)c1ccc(N2CC[NH+]([C@@H]3CCSC3)CC2)c([N+](=O)[O-])c1 ZINC000079076565 523699782 /nfs/dbraw/zinc/69/97/82/523699782.db2.gz CKEBKVXBINGYIN-CYBMUJFWSA-N 1 0 350.444 1.582 50 5 FDBARO CNC(=O)c1ccc(N2CC[NH+]([C@H]3CCSC3)CC2)c([N+](=O)[O-])c1 ZINC000079076570 523700316 /nfs/dbraw/zinc/70/03/16/523700316.db2.gz CKEBKVXBINGYIN-ZDUSSCGKSA-N 1 0 350.444 1.582 50 5 FDBARO COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000040105043 208227073 /nfs/dbraw/zinc/22/70/73/208227073.db2.gz LKINEXRVAZXVIQ-NSHDSACASA-N 1 0 355.416 1.366 50 5 FDBARO O=C(Cn1cnc([N+](=O)[O-])n1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000004689388 518308806 /nfs/dbraw/zinc/30/88/06/518308806.db2.gz UNXPFBZFALHGCA-UHFFFAOYSA-N 1 0 374.445 1.299 50 5 FDBARO CC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCC[NH+](C)C ZINC000008878941 518489671 /nfs/dbraw/zinc/48/96/71/518489671.db2.gz LIZUXWLRQJQLDH-CQSZACIVSA-N 1 0 370.837 1.680 50 5 FDBARO CN(C)C(=O)CC[NH+]1CCC(NC(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000089310407 524488173 /nfs/dbraw/zinc/48/81/73/524488173.db2.gz ZSISKIZBEFYNQY-UHFFFAOYSA-N 1 0 363.418 1.659 50 5 FDBARO CC[NH+]1CCC(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)CC1 ZINC000045805644 522163478 /nfs/dbraw/zinc/16/34/78/522163478.db2.gz BUMIFSWVDRWNLV-UHFFFAOYSA-N 1 0 357.432 1.708 50 5 FDBARO O=C(O[C@H]1C[NH+]2CCC1CC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008993400 518493057 /nfs/dbraw/zinc/49/30/57/518493057.db2.gz QWLPLHFWYYYWKP-KRWDZBQOSA-N 1 0 360.414 1.948 50 5 FDBARO CNS(=O)(=O)c1ccc(NCC[N@@H+]2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000036395501 519622957 /nfs/dbraw/zinc/62/29/57/519622957.db2.gz RAKGCASDSBANGC-LBPRGKRZSA-N 1 0 356.448 1.647 50 5 FDBARO COCC[N@H+](C)C[C@H]1CCCN1C(=O)COc1cccc([N+](=O)[O-])c1 ZINC000072273954 522205373 /nfs/dbraw/zinc/20/53/73/522205373.db2.gz DWMVNJAYPQJASU-OAHLLOKOSA-N 1 0 351.403 1.543 50 5 FDBARO CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000004127147 518287333 /nfs/dbraw/zinc/28/73/33/518287333.db2.gz YXWIHHJPZLOKDK-UHFFFAOYSA-N 1 0 350.419 1.524 50 5 FDBARO COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000058438733 212010348 /nfs/dbraw/zinc/01/03/48/212010348.db2.gz FAFPSLZFVIAHKB-LLVKDONJSA-N 1 0 355.416 1.366 50 5 FDBARO O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)cc1NCc1cccnc1 ZINC000019842857 527362258 /nfs/dbraw/zinc/36/22/58/527362258.db2.gz IHILVEGWVIQREZ-UHFFFAOYSA-N 1 0 357.414 1.716 50 5 FDBARO O=[N+]([O-])c1ccc(OC[C@@H](O)C[NH2+]C[C@H]2COc3ccccc3O2)cc1 ZINC000004142728 518289147 /nfs/dbraw/zinc/28/91/47/518289147.db2.gz FCFAYBLAXKAHDB-HOCLYGCPSA-N 1 0 360.366 1.764 50 5 FDBARO O=[N+]([O-])c1cccc(OC[C@@H](O)C[N@@H+]2CC[C@@H](Oc3ccncc3)C2)c1 ZINC000225736274 537558316 /nfs/dbraw/zinc/55/83/16/537558316.db2.gz MJLKMHXGHOBVRW-MAUKXSAKSA-N 1 0 359.382 1.883 50 5 FDBARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1cc([N+](=O)[O-])cnc1N ZINC000095469366 132211536 /nfs/dbraw/zinc/21/15/36/132211536.db2.gz RGLAEKBEYAOTHN-UHFFFAOYSA-N 1 0 370.413 1.885 50 5 FDBARO COc1ccc(NC(=O)NCC(C)(C)N2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000012812854 518637545 /nfs/dbraw/zinc/63/75/45/518637545.db2.gz NNMAKACSSXOBMQ-UHFFFAOYSA-N 1 0 365.434 1.751 50 5 FDBARO C[C@@H](CNC(=O)c1cc([N+](=O)[O-])c[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000025637468 519074215 /nfs/dbraw/zinc/07/42/15/519074215.db2.gz SHFBDHRANWZNQZ-LBPRGKRZSA-N 1 0 356.382 1.872 50 5 FDBARO C[NH+]1CCN(c2cc(CNC(=O)c3ccc([N+](=O)[O-])cc3)ccn2)CC1 ZINC000047398294 136122757 /nfs/dbraw/zinc/12/27/57/136122757.db2.gz RCJUFACLZFJQHC-UHFFFAOYSA-N 1 0 355.398 1.672 50 5 FDBARO C[NH+](C)CCNS(=O)(=O)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1 ZINC000005688221 518351961 /nfs/dbraw/zinc/35/19/61/518351961.db2.gz SMTMTNQLIXAJPO-UHFFFAOYSA-N 1 0 356.448 1.789 50 5 FDBARO COc1ccc(C[NH2+][C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1F ZINC000032819303 519543236 /nfs/dbraw/zinc/54/32/36/519543236.db2.gz ZXENUEZYMDRYMQ-RDJZCZTQSA-N 1 0 350.346 1.927 50 5 FDBARO C[C@@H]1C[C@H](C)CN(c2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])C1 ZINC000005163717 518332220 /nfs/dbraw/zinc/33/22/20/518332220.db2.gz OHSCHFBZEVNXCV-TXEJJXNPSA-N 1 0 351.455 1.813 50 5 FDBARO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000058356692 221116129 /nfs/dbraw/zinc/11/61/29/221116129.db2.gz JATXQBVGTHBVNY-HNNXBMFYSA-N 1 0 363.418 1.659 50 5 FDBARO C[NH+]1C(C)(C)CC(NC(=O)Cn2cccc([N+](=O)[O-])c2=O)CC1(C)C ZINC000004127185 518287322 /nfs/dbraw/zinc/28/73/22/518287322.db2.gz APEGJOGEWURJCY-UHFFFAOYSA-N 1 0 350.419 1.524 50 5 FDBARO CC(C)NS(=O)(=O)c1ccc(N2CCC[N@H+](C)CC2)c([N+](=O)[O-])c1 ZINC000008178111 518460455 /nfs/dbraw/zinc/46/04/55/518460455.db2.gz QOPAVYLDAMLSJX-UHFFFAOYSA-N 1 0 356.448 1.423 50 5 FDBARO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)COC[C@H]3CCCO3)CC2)cc1 ZINC000033014984 519564379 /nfs/dbraw/zinc/56/43/79/519564379.db2.gz LNQDAXSMMQUWOW-ZWKOTPCHSA-N 1 0 365.430 1.273 50 5 FDBARO O=[N+]([O-])c1c(C(F)(F)F)cc(N2CCOCC2)nc1N1CC[NH2+]CC1 ZINC000043179111 521835709 /nfs/dbraw/zinc/83/57/09/521835709.db2.gz MTUFGUXECVAPON-UHFFFAOYSA-N 1 0 361.324 1.255 50 5 FDBARO CC[NH+](CC)CCC[NH2+][C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000054173044 523587724 /nfs/dbraw/zinc/58/77/24/523587724.db2.gz JSCMWLRJVUGITK-HNNXBMFYSA-N 1 0 366.418 1.698 50 5 FDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccco3)[C@H]2C1 ZINC000248082881 537165863 /nfs/dbraw/zinc/16/58/63/537165863.db2.gz ATMCHCSYOBPFDH-SJLPKXTDSA-N 1 0 370.409 1.797 50 5 FDBARO O=C(Cn1cc([N+](=O)[O-])ccc1=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012981342 220048762 /nfs/dbraw/zinc/04/87/62/220048762.db2.gz WFYMTHJNXFAPLC-OAHLLOKOSA-N 1 0 356.382 1.147 50 5 FDBARO CCCCOC[C@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1 ZINC000059381686 136132142 /nfs/dbraw/zinc/13/21/42/136132142.db2.gz MIZLTCCSCSRYBN-OAHLLOKOSA-N 1 0 352.435 1.477 50 5 FDBARO CN(CCN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])C1CC[NH+](C)CC1 ZINC000040151496 519641268 /nfs/dbraw/zinc/64/12/68/519641268.db2.gz ZPYKEWMVXRNFJT-UHFFFAOYSA-N 1 0 370.475 1.241 50 5 FDBARO COCC[N@H+](C)C[C@@H]1CCCN1C(=O)COc1cccc([N+](=O)[O-])c1 ZINC000072273953 522206715 /nfs/dbraw/zinc/20/67/15/522206715.db2.gz DWMVNJAYPQJASU-HNNXBMFYSA-N 1 0 351.403 1.543 50 5 FDBARO [NH3+]C1(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1 ZINC000237898824 178336961 /nfs/dbraw/zinc/33/69/61/178336961.db2.gz SVDRPRMYSZOYMB-UHFFFAOYSA-N 1 0 358.320 1.754 50 5 FDBARO Brc1cc2c(cc1C[N+]13CN4CN(CN(C4)C1)C3)OCO2 ZINC000040545773 220909155 /nfs/dbraw/zinc/90/91/55/220909155.db2.gz MMNHATZUQAQLFH-UHFFFAOYSA-N 1 0 354.228 1.186 50 5 FDBARO C[NH+]1CCN(CCCN2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004906015 518318988 /nfs/dbraw/zinc/31/89/88/518318988.db2.gz QGPWMGQFLHUUKX-KRWDZBQOSA-N 1 0 364.471 1.806 50 5 FDBARO Cc1ccccc1C[N@@H+]1CCCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000027390324 519173712 /nfs/dbraw/zinc/17/37/12/519173712.db2.gz RUIWAQDDBRIFJD-UHFFFAOYSA-N 1 0 357.414 1.834 50 5 FDBARO NC(=[NH2+])Nn1ccc2cc3ccn(Cc4ccccn4)c(=O)c3cc2c1=O ZINC000095115690 525027754 /nfs/dbraw/zinc/02/77/54/525027754.db2.gz DDMWNEWZJJPMHH-UHFFFAOYSA-N 1 0 360.377 1.197 50 5 FDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC[C@H]3CCCO3)[C@@H]2C1 ZINC000245326521 571097461 /nfs/dbraw/zinc/09/74/61/571097461.db2.gz FRJORIPIMKZPGU-RYRKJORJSA-N 1 0 374.441 1.183 50 5 FDBARO COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000058438731 221119508 /nfs/dbraw/zinc/11/95/08/221119508.db2.gz FAFPSLZFVIAHKB-NSHDSACASA-N 1 0 355.416 1.366 50 5 FDBARO C[NH+]1CCC(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)CC1 ZINC000002805241 518250552 /nfs/dbraw/zinc/25/05/52/518250552.db2.gz QALAXHYWOBWCBN-UHFFFAOYSA-N 1 0 359.386 1.652 50 5 FDBARO O=[N+]([O-])c1c2nonc2c(NCCC[NH+]2CCCCC2)cc1NCCO ZINC000004564871 518305114 /nfs/dbraw/zinc/30/51/14/518305114.db2.gz NNVMOSMOEBWXQF-UHFFFAOYSA-N 1 0 364.406 1.823 50 5 FDBARO COc1ccc([C@@H]([NH3+])CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000170684737 525677379 /nfs/dbraw/zinc/67/73/79/525677379.db2.gz AUHFIAMSBWADBC-HNNXBMFYSA-N 1 0 351.384 1.582 50 5 FDBARO C[NH+](C)CC(C)(C)CNC(=O)C1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000040158221 220891703 /nfs/dbraw/zinc/89/17/03/220891703.db2.gz FXVSXQNSKPNKQO-UHFFFAOYSA-N 1 0 363.462 1.910 50 5 FDBARO [NH3+][C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1F ZINC000170684712 525677332 /nfs/dbraw/zinc/67/73/32/525677332.db2.gz KVTAWROXUUWGFT-CQSZACIVSA-N 1 0 357.338 1.851 50 5 FDBARO Cn1cc(C(=O)NC2CC[NH+](CCc3ccc([N+](=O)[O-])cc3)CC2)cn1 ZINC000052904392 221041010 /nfs/dbraw/zinc/04/10/10/221041010.db2.gz CEELIJSCFDBIPF-UHFFFAOYSA-N 1 0 357.414 1.765 50 5 FDBARO O=C(O[C@@H]1C[NH+]2CCC1CC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008993399 518493167 /nfs/dbraw/zinc/49/31/67/518493167.db2.gz QWLPLHFWYYYWKP-QGZVFWFLSA-N 1 0 360.414 1.948 50 5 FDBARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009483147 518506409 /nfs/dbraw/zinc/50/64/09/518506409.db2.gz RUCPNNWCOQOMKP-CABCVRRESA-N 1 0 361.446 1.807 50 5 FDBARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000009531723 518509259 /nfs/dbraw/zinc/50/92/59/518509259.db2.gz ZZMGBJJSQLUCDI-OAHLLOKOSA-N 1 0 361.446 1.807 50 5 FDBARO CNS(=O)(=O)c1ccc(NC[C@H](CC(C)C)[NH+](C)C)c([N+](=O)[O-])c1 ZINC000024758563 519014408 /nfs/dbraw/zinc/01/44/08/519014408.db2.gz IPNBLXOLZBDVEU-LBPRGKRZSA-N 1 0 358.464 1.891 50 5 FDBARO COc1ccccc1[C@H]([NH3+])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000170684725 525677660 /nfs/dbraw/zinc/67/76/60/525677660.db2.gz ARQJOJCGZCEAIP-CQSZACIVSA-N 1 0 351.384 1.582 50 5 FDBARO COc1ccccc1[C@@H]([NH3+])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000170684727 525677864 /nfs/dbraw/zinc/67/78/64/525677864.db2.gz ARQJOJCGZCEAIP-AWEZNQCLSA-N 1 0 351.384 1.582 50 5 FDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccco3)[C@@H]2C1 ZINC000104915175 570864047 /nfs/dbraw/zinc/86/40/47/570864047.db2.gz ATMCHCSYOBPFDH-AEFFLSMTSA-N 1 0 370.409 1.797 50 5 FDBARO CNS(=O)(=O)c1ccc(NC[C@@H](CC(C)C)[NH+](C)C)c([N+](=O)[O-])c1 ZINC000024758558 204824420 /nfs/dbraw/zinc/82/44/20/204824420.db2.gz IPNBLXOLZBDVEU-GFCCVEGCSA-N 1 0 358.464 1.891 50 5 FDBARO O=[N+]([O-])c1ccc2c(cnn2CN2CCC(C[NH+]3CCOCC3)CC2)c1 ZINC000048273838 206082874 /nfs/dbraw/zinc/08/28/74/206082874.db2.gz GUJVNBPCZNDITG-UHFFFAOYSA-N 1 0 359.430 1.946 50 5 FDBARO C[NH+](C)CC1(NC(=O)CNC(=O)c2c(Cl)cccc2[N+](=O)[O-])CCC1 ZINC000225611495 537555397 /nfs/dbraw/zinc/55/53/97/537555397.db2.gz OLLPVWFBLUGNJF-UHFFFAOYSA-N 1 0 368.821 1.579 50 5 FDBARO C[C@@H]1C[NH+](C[C@@H](O)Cn2ccnc2-c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1 ZINC000106147617 206013673 /nfs/dbraw/zinc/01/36/73/206013673.db2.gz SXUSGEADOUPGAU-CKEIUWERSA-N 1 0 360.414 1.928 50 5 FDBARO Cc1nn(CC(=O)NC[C@H](c2ccsc2)[NH+](C)C)c(C)c1[N+](=O)[O-] ZINC000025329259 204834177 /nfs/dbraw/zinc/83/41/77/204834177.db2.gz PQRYQTDIFHEPDQ-CYBMUJFWSA-N 1 0 351.432 1.889 50 5 FDBARO COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CCOC1=O)[N+](C)(C)CC3)OCO2 ZINC000004064724 206166453 /nfs/dbraw/zinc/16/64/53/206166453.db2.gz CNYFEQJRLXZDJW-STQMWFEESA-N 1 0 362.402 1.620 50 5 biogenic FDBARO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000006831552 132836474 /nfs/dbraw/zinc/83/64/74/132836474.db2.gz CIXZLUOCPSVAIF-UHFFFAOYSA-N 1 0 370.475 1.815 50 5 FDBARO Cc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc(N(C)C)[nH+]1 ZINC000015838300 518736994 /nfs/dbraw/zinc/73/69/94/518736994.db2.gz CBYQMDNDWQDOQG-UHFFFAOYSA-N 1 0 370.413 1.722 50 5 FDBARO COc1cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1O ZINC000009318938 204363962 /nfs/dbraw/zinc/36/39/62/204363962.db2.gz LLSCBDZEBXYCBN-AWEZNQCLSA-N 1 0 354.326 1.755 50 5 FDBARO COc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1O ZINC000009318934 204363565 /nfs/dbraw/zinc/36/35/65/204363565.db2.gz LLSCBDZEBXYCBN-CQSZACIVSA-N 1 0 354.326 1.755 50 5 FDBARO CCCS(=O)(=O)NC1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000052642994 205186967 /nfs/dbraw/zinc/18/69/67/205186967.db2.gz KYKFYBIWWMLFJG-UHFFFAOYSA-N 1 0 355.460 1.931 50 5 FDBARO C[NH+]1CCN(CCCN2C(=O)CS[C@H]2c2cccc([N+](=O)[O-])c2)CC1 ZINC000000859736 518222597 /nfs/dbraw/zinc/22/25/97/518222597.db2.gz WEQYVLCSNSTNAK-KRWDZBQOSA-N 1 0 364.471 1.806 50 5 FDBARO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)COC[C@@H]3CCCO3)CC2)cc1 ZINC000033014980 519564917 /nfs/dbraw/zinc/56/49/17/519564917.db2.gz LNQDAXSMMQUWOW-ROUUACIJSA-N 1 0 365.430 1.273 50 5 FDBARO C[NH+]1CCN(CN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000020265950 518846718 /nfs/dbraw/zinc/84/67/18/518846718.db2.gz SUTUUPXSXUFEQA-GXDHUFHOSA-N 1 0 362.411 1.836 50 5 FDBARO CC[NH+](CC)CCC[NH2+][C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000054173046 523586757 /nfs/dbraw/zinc/58/67/57/523586757.db2.gz JSCMWLRJVUGITK-OAHLLOKOSA-N 1 0 366.418 1.698 50 5 FDBARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000245256605 535566457 /nfs/dbraw/zinc/56/64/57/535566457.db2.gz RUCPNNWCOQOMKP-LSDHHAIUSA-N 1 0 361.446 1.807 50 5 FDBARO Cc1nc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc(N(C)C)[nH+]1 ZINC000015838298 518735942 /nfs/dbraw/zinc/73/59/42/518735942.db2.gz FXXYEKIWPQMLHU-UHFFFAOYSA-N 1 0 370.413 1.722 50 5 FDBARO Cc1nn(CC(=O)NC[C@@H](c2ccsc2)[NH+](C)C)c(C)c1[N+](=O)[O-] ZINC000025329258 519056106 /nfs/dbraw/zinc/05/61/06/519056106.db2.gz PQRYQTDIFHEPDQ-ZDUSSCGKSA-N 1 0 351.432 1.889 50 5 FDBARO C[N@H+](CCn1cc([N+](=O)[O-])ccc1=O)C[C@H](O)COCc1ccccc1 ZINC000083861132 523000235 /nfs/dbraw/zinc/00/02/35/523000235.db2.gz ZCRDPMHINYSPEP-KRWDZBQOSA-N 1 0 361.398 1.266 50 5 FDBARO COc1ccc([C@H]([NH3+])CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000170684734 525677885 /nfs/dbraw/zinc/67/78/85/525677885.db2.gz AUHFIAMSBWADBC-OAHLLOKOSA-N 1 0 351.384 1.582 50 5 FDBARO O=C(c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000101277861 570818264 /nfs/dbraw/zinc/81/82/64/570818264.db2.gz OPKZIZCMYTWEAF-MRXNPFEDSA-N 1 0 353.382 1.867 50 5 FDBARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC ZINC000004859582 207055368 /nfs/dbraw/zinc/05/53/68/207055368.db2.gz AFNPLUMDSLEAPD-LBPRGKRZSA-N 1 0 350.419 1.884 50 5 in-vitro FDBARO CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCC[NH+](C)C ZINC000008878938 518489503 /nfs/dbraw/zinc/48/95/03/518489503.db2.gz LIZUXWLRQJQLDH-AWEZNQCLSA-N 1 0 370.837 1.680 50 5 FDBARO CCOc1cc(C(=O)NCC[N@H+](C)CCOC)c([N+](=O)[O-])cc1OC ZINC000058355967 522250840 /nfs/dbraw/zinc/25/08/40/522250840.db2.gz RDUMAEUHVURREI-UHFFFAOYSA-N 1 0 355.391 1.310 50 5 FDBARO COc1c2c(cc3c1[C@@H](CC(=O)[C@@H]1CCOC1=O)[N+](C)(C)CC3)OCO2 ZINC000002107261 209394391 /nfs/dbraw/zinc/39/43/91/209394391.db2.gz CNYFEQJRLXZDJW-QWHCGFSZSA-N 1 0 362.402 1.620 50 5 biogenic FDBARO C[N@H+](CCn1cc([N+](=O)[O-])ccc1=O)C[C@@H](O)COCc1ccccc1 ZINC000083861134 523000348 /nfs/dbraw/zinc/00/03/48/523000348.db2.gz ZCRDPMHINYSPEP-QGZVFWFLSA-N 1 0 361.398 1.266 50 5 FDBARO C[NH+]1CCN(c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cn2)CC1 ZINC000012853882 518639143 /nfs/dbraw/zinc/63/91/43/518639143.db2.gz PEDNFPAJUYIQMI-UHFFFAOYSA-N 1 0 371.397 1.759 50 5 FDBARO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@@H](O)COC[C@H]3CCCO3)CC2)cc1 ZINC000033014982 519564218 /nfs/dbraw/zinc/56/42/18/519564218.db2.gz LNQDAXSMMQUWOW-QZTJIDSGSA-N 1 0 365.430 1.273 50 5 FDBARO Nc1nc(NCCN2CC[NH+](Cc3ccccc3)CC2)ncc1[N+](=O)[O-] ZINC000170631792 525650304 /nfs/dbraw/zinc/65/03/04/525650304.db2.gz QJPKBCIHYGAHNG-UHFFFAOYSA-N 1 0 357.418 1.197 50 5 FDBARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000245256602 132376575 /nfs/dbraw/zinc/37/65/75/132376575.db2.gz RUCPNNWCOQOMKP-GJZGRUSLSA-N 1 0 361.446 1.807 50 5 FDBARO COc1c2c(cc3c1[C@@H](CC(=O)[C@H]1CCOC1=O)[N+](C)(C)CC3)OCO2 ZINC000004064727 518285159 /nfs/dbraw/zinc/28/51/59/518285159.db2.gz CNYFEQJRLXZDJW-CHWSQXEVSA-N 1 0 362.402 1.620 50 5 biogenic FDBARO O=[N+]([O-])c1ccc(OC[C@H](O)C[NH2+]C[C@@H]2COc3ccccc3O2)cc1 ZINC000004142734 518288180 /nfs/dbraw/zinc/28/81/80/518288180.db2.gz FCFAYBLAXKAHDB-GDBMZVCRSA-N 1 0 360.366 1.764 50 5 FDBARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1cc([N+](=O)[O-])c[nH]c1=O ZINC000023740930 211394940 /nfs/dbraw/zinc/39/49/40/211394940.db2.gz FOKMTJJFCXIPFS-INIZCTEOSA-N 1 0 356.382 1.850 50 5 FDBARO C[N+]1(C[C@H](O)COC(=O)CC23CC4CC(CC(C4)C2)C3)CCOCC1 ZINC000005921173 518359071 /nfs/dbraw/zinc/35/90/71/518359071.db2.gz CNPRMWYZUDQCHM-AZRLCKCBSA-N 1 0 352.495 1.974 50 5 FDBARO O=C(c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000101277859 570818154 /nfs/dbraw/zinc/81/81/54/570818154.db2.gz OPKZIZCMYTWEAF-INIZCTEOSA-N 1 0 353.382 1.867 50 5 FDBARO NC(=O)C1CC[NH+](CCCCNC(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000031093814 519410727 /nfs/dbraw/zinc/41/07/27/519410727.db2.gz MGSMIWKMJPRWIF-UHFFFAOYSA-N 1 0 363.418 1.694 50 5 FDBARO C[NH+](C)[C@@H]1C[C@@H](CO)N(C(=O)c2cccc3c(=O)c4ccccc4[nH]c23)C1 ZINC000067694999 221273656 /nfs/dbraw/zinc/27/36/56/221273656.db2.gz KUPNLACGMBXDLA-KGLIPLIRSA-N 1 0 365.433 1.818 50 5 FDBARO C[N+]1(C[C@@H](O)COC(=O)CC23CC4CC(CC(C4)C2)C3)CCOCC1 ZINC000005921174 518357922 /nfs/dbraw/zinc/35/79/22/518357922.db2.gz CNPRMWYZUDQCHM-ZCYBBYNQSA-N 1 0 352.495 1.974 50 5 FDBARO C[C@H](CNC(=O)c1cc([N+](=O)[O-])c[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000025637474 519073788 /nfs/dbraw/zinc/07/37/88/519073788.db2.gz SHFBDHRANWZNQZ-GFCCVEGCSA-N 1 0 356.382 1.872 50 5 FDBARO [NH3+][C@@H]1CC[C@H](C(F)(F)F)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000170615019 525643560 /nfs/dbraw/zinc/64/35/60/525643560.db2.gz AELLKHDLLUSLOA-LDYMZIIASA-N 1 0 353.322 1.638 50 5 FDBARO C[NH+]1CCN(CCCN2C(=O)CS[C@@H]2c2cccc([N+](=O)[O-])c2)CC1 ZINC000000859734 210282840 /nfs/dbraw/zinc/28/28/40/210282840.db2.gz WEQYVLCSNSTNAK-QGZVFWFLSA-N 1 0 364.471 1.806 50 5 FDBARO CC(C)[C@@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000024765931 519013788 /nfs/dbraw/zinc/01/37/88/519013788.db2.gz KLXUTAABSPZJSN-CQSZACIVSA-N 1 0 374.445 1.287 50 5 FDBARO CNS(=O)(=O)c1ccc(N2CC[NH+](C3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000032779325 519538929 /nfs/dbraw/zinc/53/89/29/519538929.db2.gz SCQCDJATDPBUGQ-UHFFFAOYSA-N 1 0 368.459 1.568 50 5 FDBARO C[NH+](C)CCNC(=O)c1csc(COc2ccc([N+](=O)[O-])cc2)n1 ZINC000036084626 519615136 /nfs/dbraw/zinc/61/51/36/519615136.db2.gz ZQBDZEOFRCOUAA-UHFFFAOYSA-N 1 0 350.400 1.922 50 5 FDBARO [NH3+][C@@H]1CC[C@@H](C(F)(F)F)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000225361964 210177939 /nfs/dbraw/zinc/17/79/39/210177939.db2.gz AELLKHDLLUSLOA-KCJUWKMLSA-N 1 0 353.322 1.638 50 5 FDBARO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+]1CCC(C(N)=O)CC1 ZINC000001175875 210330860 /nfs/dbraw/zinc/33/08/60/210330860.db2.gz ZOSZVHVALZVELM-UHFFFAOYSA-N 1 0 350.375 1.129 50 5 FDBARO Cn1ccnc1C(=O)c1ccc(N2CCC([NH2+]CCO)CC2)c([N+](=O)[O-])c1 ZINC000095446170 132211053 /nfs/dbraw/zinc/21/10/53/132211053.db2.gz FWMQLTYSPPGQEJ-UHFFFAOYSA-N 1 0 373.413 1.110 50 5 FDBARO [NH3+][C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1F ZINC000170684709 525677026 /nfs/dbraw/zinc/67/70/26/525677026.db2.gz KVTAWROXUUWGFT-AWEZNQCLSA-N 1 0 357.338 1.851 50 5 FDBARO Cc1nn(Cc2ccc(C(=O)N3CC[N@@H+]4CCC[C@@H]4C3)o2)c(C)c1[N+](=O)[O-] ZINC000002776888 518248491 /nfs/dbraw/zinc/24/84/91/518248491.db2.gz MROJLOQJLOSFEV-CQSZACIVSA-N 1 0 373.413 1.970 50 5 FDBARO COc1c2c(cc3c1[C@H](CC(=O)[C@H]1CCOC1=O)[N+](C)(C)CC3)OCO2 ZINC000004064726 518285363 /nfs/dbraw/zinc/28/53/63/518285363.db2.gz CNYFEQJRLXZDJW-OLZOCXBDSA-N 1 0 362.402 1.620 50 5 biogenic FDBARO COC(=O)C1CC[NH+](CCCNC(=O)c2cccc(C)c2[N+](=O)[O-])CC1 ZINC000095350369 525026997 /nfs/dbraw/zinc/02/69/97/525026997.db2.gz QHJIXPWFKFINBN-UHFFFAOYSA-N 1 0 363.414 1.908 50 5 FDBARO CC[NH+]1CCN(c2cc(NCCCO)c([N+](=O)[O-])c3nonc32)CC1 ZINC000004716636 518309353 /nfs/dbraw/zinc/30/93/53/518309353.db2.gz UQNTVUXFJPWRSQ-UHFFFAOYSA-N 1 0 350.379 1.067 50 5 FDBARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000009531725 518510217 /nfs/dbraw/zinc/51/02/17/518510217.db2.gz ZZMGBJJSQLUCDI-HNNXBMFYSA-N 1 0 361.446 1.807 50 5 FDBARO C[C@H]1C[C@H](C)CN(c2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])C1 ZINC000005163719 132827198 /nfs/dbraw/zinc/82/71/98/132827198.db2.gz OHSCHFBZEVNXCV-RYUDHWBXSA-N 1 0 351.455 1.813 50 5 FDBARO O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000002767079 518248428 /nfs/dbraw/zinc/24/84/28/518248428.db2.gz CESKAOKMUSAHOK-MRXNPFEDSA-N 1 0 355.398 1.760 50 5 FDBARO O=[N+]([O-])c1cc([N+](=O)[O-])c(OC[C@H](O)C[n+]2ccccc2)c([N+](=O)[O-])c1 ZINC000107399413 808349095 /nfs/dbraw/zinc/34/90/95/808349095.db2.gz UTCWWUNRAZVPDS-LLVKDONJSA-N 1 0 365.278 1.139 50 5 FDBARO CCCCOC[C@@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1 ZINC000059381687 136132075 /nfs/dbraw/zinc/13/20/75/136132075.db2.gz MIZLTCCSCSRYBN-HNNXBMFYSA-N 1 0 352.435 1.477 50 5 FDBARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc([N+](=O)[O-])c[nH]c1=O ZINC000032768960 519536962 /nfs/dbraw/zinc/53/69/62/519536962.db2.gz GONKIXHPDHUKIM-UHFFFAOYSA-N 1 0 356.382 1.809 50 5 FDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccco3)[C@H]2C1 ZINC000248082879 537165869 /nfs/dbraw/zinc/16/58/69/537165869.db2.gz ATMCHCSYOBPFDH-FUHWJXTLSA-N 1 0 370.409 1.797 50 5 FDBARO COCC[N@@H+]1CC[C@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000058172641 221102834 /nfs/dbraw/zinc/10/28/34/221102834.db2.gz VSGGNCXHBVRAMS-GFCCVEGCSA-N 1 0 357.432 1.379 50 5 FDBARO CC[NH+](CC)CCCN1C(=S)N=NC1CCn1nc([N+](=O)[O-])cc1C ZINC000007263588 518412123 /nfs/dbraw/zinc/41/21/23/518412123.db2.gz UUJSUPBOGFOAPH-UHFFFAOYSA-N 1 0 367.479 1.955 50 5 FDBARO [NH3+][C@H]1CC[C@H](C(F)(F)F)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000170615020 525643390 /nfs/dbraw/zinc/64/33/90/525643390.db2.gz AELLKHDLLUSLOA-GZMMTYOYSA-N 1 0 353.322 1.638 50 5 FDBARO O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000002767078 518248544 /nfs/dbraw/zinc/24/85/44/518248544.db2.gz CESKAOKMUSAHOK-INIZCTEOSA-N 1 0 355.398 1.760 50 5 FDBARO COc1ccc(C[NH2+][C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1F ZINC000032819305 519542673 /nfs/dbraw/zinc/54/26/73/519542673.db2.gz ZXENUEZYMDRYMQ-DOTOQJQBSA-N 1 0 350.346 1.927 50 5 FDBARO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@@H](O)COC[C@@H]3CCCO3)CC2)cc1 ZINC000033014978 519563841 /nfs/dbraw/zinc/56/38/41/519563841.db2.gz LNQDAXSMMQUWOW-MSOLQXFVSA-N 1 0 365.430 1.273 50 5 FDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC[C@@H]3CCCO3)[C@@H]2C1 ZINC000035894570 519613868 /nfs/dbraw/zinc/61/38/68/519613868.db2.gz FRJORIPIMKZPGU-BQFCYCMXSA-N 1 0 374.441 1.183 50 5 FDBARO [NH3+][C@H]1CC[C@@H](C(F)(F)F)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000225361999 537546050 /nfs/dbraw/zinc/54/60/50/537546050.db2.gz AELLKHDLLUSLOA-KWQFWETISA-N 1 0 353.322 1.638 50 5 FDBARO Cc1nn(CC(=O)NCC[N@@H+]2CCc3ccccc3C2)c(C)c1[N+](=O)[O-] ZINC000030319865 263390970 /nfs/dbraw/zinc/39/09/70/263390970.db2.gz DCUQBJGOLYQBGN-UHFFFAOYSA-N 1 0 357.414 1.583 50 5 FDBARO COc1cc([N+](=O)[O-])cc2cc(C(=O)OC3CC[NH+](C)CC3)c(=O)oc21 ZINC000002884806 518252286 /nfs/dbraw/zinc/25/22/86/518252286.db2.gz JOXXFRQTWOZOGK-UHFFFAOYSA-N 1 0 362.338 1.961 50 5 FDBARO Cc1cc(=O)n(C)c(=O)n1[C@@H](C)C[N+](C)(C)Cc1cccc([N+](=O)[O-])c1 ZINC000004528472 518302957 /nfs/dbraw/zinc/30/29/57/518302957.db2.gz VUIKNPRNNZWUAB-AWEZNQCLSA-N 1 0 361.422 1.601 50 5 FDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccco3)[C@@H]2C1 ZINC000035870231 519611756 /nfs/dbraw/zinc/61/17/56/519611756.db2.gz ATMCHCSYOBPFDH-WMZOPIPTSA-N 1 0 370.409 1.797 50 5 FDBARO CNS(=O)(=O)c1ccc(NCC[N@@H+]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000036395500 519623210 /nfs/dbraw/zinc/62/32/10/519623210.db2.gz RAKGCASDSBANGC-GFCCVEGCSA-N 1 0 356.448 1.647 50 5 FDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC[C@@H]3CCCO3)[C@H]2C1 ZINC000245326524 571097446 /nfs/dbraw/zinc/09/74/46/571097446.db2.gz FRJORIPIMKZPGU-XYJFISCASA-N 1 0 374.441 1.183 50 5 FDBARO COCC[N@@H+]1CC[C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000058172642 221102332 /nfs/dbraw/zinc/10/23/32/221102332.db2.gz VSGGNCXHBVRAMS-LBPRGKRZSA-N 1 0 357.432 1.379 50 5 FDBARO C[C@@H]1C[C@@H](C)CN(c2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])C1 ZINC000005163721 518333404 /nfs/dbraw/zinc/33/34/04/518333404.db2.gz OHSCHFBZEVNXCV-VXGBXAGGSA-N 1 0 351.455 1.813 50 5 FDBARO O=[N+]([O-])c1cccc(OC[C@H](O)C[N@@H+]2CC[C@@H](Oc3ccncc3)C2)c1 ZINC000225736302 537558280 /nfs/dbraw/zinc/55/82/80/537558280.db2.gz MJLKMHXGHOBVRW-CRAIPNDOSA-N 1 0 359.382 1.883 50 5 FDBARO C[NH+]1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cn2)CC1 ZINC000012766451 518634113 /nfs/dbraw/zinc/63/41/13/518634113.db2.gz FWEKXVNWIRHYHY-UHFFFAOYSA-N 1 0 371.397 1.759 50 5 FDBARO Cc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc(N(C)C)[nH+]1 ZINC000015838302 518736175 /nfs/dbraw/zinc/73/61/75/518736175.db2.gz KVLSGLSVTSEZSN-UHFFFAOYSA-N 1 0 370.413 1.722 50 5 FDBARO