smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Cl)cc1N1CCN(C(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)CC1 ZINC000225238277 132284421 /nfs/dbraw/zinc/28/44/21/132284421.db2.gz DEJMFTYHEITNIS-UHFFFAOYSA-N 1 0 374.832 3.120 40 5 FGBBRO COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000001580869 204014166 /nfs/dbraw/zinc/01/41/66/204014166.db2.gz XQINTCORIZHGFD-AWEZNQCLSA-O 1 0 356.442 3.315 40 5 biogenic,in-vitro FGBBRO CC(C)c1ccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1 ZINC000020154216 494468612 /nfs/dbraw/zinc/46/86/12/494468612.db2.gz CPPSTIXSFYSVCV-UHFFFAOYSA-N 1 0 368.437 3.380 40 5 FGBBRO COc1cc([C@H]2c3cc4c(cc3CC[N+]2(C)C)OCO4)cc(OC)c1OC ZINC000001668737 204016699 /nfs/dbraw/zinc/01/66/99/204016699.db2.gz KRATZKNGLVFVEO-FQEVSTJZSA-N 1 0 372.441 3.163 40 5 FGBBRO O=[N+]([O-])c1ccc([C@H]([C@@H](O)c2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1 ZINC000004900432 204174805 /nfs/dbraw/zinc/17/48/05/204174805.db2.gz AXPVCURNJJQJRS-MOPGFXCFSA-N 1 0 366.353 3.114 40 5 FGBBRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000010542869 494155776 /nfs/dbraw/zinc/15/57/76/494155776.db2.gz YGUFYQNAFWYKGD-BETUJISGSA-N 1 0 353.850 3.346 40 5 FGBBRO CC[N+]12CC[C@]34c5ccccc5N[C@]35CC[C@@](CCC1)(C[C@@H]5C(=O)OC)[C@@H]42 ZINC000106588193 206015902 /nfs/dbraw/zinc/01/59/02/206015902.db2.gz YOKGTQLQSKMMCL-WVXIPEJMSA-N 1 0 367.513 3.465 40 5 FGBBRO COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3C1=C2)OCO4 ZINC000001567877 493796809 /nfs/dbraw/zinc/79/68/09/493796809.db2.gz WLKPCFZYNZLRCO-UHFFFAOYSA-N 1 0 352.410 3.447 40 5 FGBBRO CCCC[N+](C)(C)C[C@H]1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@@H]2[C@H](C)CC[C@@H]13 ZINC000036503703 205016075 /nfs/dbraw/zinc/01/60/75/205016075.db2.gz XRMRHJDUMVLMMB-XBWRGPFISA-N 1 0 350.523 3.388 40 5 FGBBRO COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 ZINC000002016420 493799996 /nfs/dbraw/zinc/79/99/96/493799996.db2.gz XQINTCORIZHGFD-CQSZACIVSA-O 1 0 356.442 3.315 40 5 FGBBRO O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408606635 499592692 /nfs/dbraw/zinc/59/26/92/499592692.db2.gz JJHCBWOJDFLSSZ-FQEVSTJZSA-N 1 0 365.433 3.258 40 5 FGBBRO Cc1ccc(NCC[NH2+]CC(C)(C)O)c2c(=O)c3ccccc3sc12 ZINC000004366919 204135687 /nfs/dbraw/zinc/13/56/87/204135687.db2.gz YFCDAKFKBAAEOS-UHFFFAOYSA-N 1 0 356.491 3.496 40 5 FGBBRO C[NH+]1CCN(c2ccccc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000006544660 493966753 /nfs/dbraw/zinc/96/67/53/493966753.db2.gz WUUSEQGQCOSAQU-UHFFFAOYSA-N 1 0 374.828 3.252 40 5 FGBBRO C[C@@H]1C[N@@+](C)(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)O1 ZINC000245229174 497377421 /nfs/dbraw/zinc/37/74/21/497377421.db2.gz PPYBSLQKJQBBSN-NNTZPNAXSA-N 1 0 356.486 3.347 40 5 FGBBRO C[NH+]1CCC(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216925596 206360272 /nfs/dbraw/zinc/36/02/72/206360272.db2.gz AAGSIEAYMOHHEB-UHFFFAOYSA-N 1 0 355.394 3.320 40 5 FGBBRO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1[N+](=O)[O-] ZINC000030556332 493898300 /nfs/dbraw/zinc/89/83/00/493898300.db2.gz DRNKJJQAOHQSET-UHFFFAOYSA-N 1 0 353.422 3.429 40 5 FGBBRO O=C(Cc1ccccc1[N+](=O)[O-])NCc1cccc(C[NH+]2CCCC2)c1 ZINC000032462119 493991116 /nfs/dbraw/zinc/99/11/16/493991116.db2.gz GMOUJBIXXIMPMG-UHFFFAOYSA-N 1 0 353.422 3.050 40 5 FGBBRO COc1ccc([N+](=O)[O-])cc1NC(=O)C1CC[NH+](Cc2ccccc2)CC1 ZINC000039762843 494123569 /nfs/dbraw/zinc/12/35/69/494123569.db2.gz UBBCKCJDLJQXOP-UHFFFAOYSA-N 1 0 369.421 3.454 40 5 FGBBRO CCOC(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000248322480 496978842 /nfs/dbraw/zinc/97/88/42/496978842.db2.gz WKRBIEGHCJQYMX-OALUTQOASA-N 1 0 354.406 3.374 40 5 FGBBRO O=[N+]([O-])c1ccc([C@H]([C@H](O)c2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1 ZINC000004900430 207060105 /nfs/dbraw/zinc/06/01/05/207060105.db2.gz AXPVCURNJJQJRS-RTBURBONSA-N 1 0 366.353 3.114 40 5 FGBBRO O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCC[NH+]1CCCCCC1 ZINC000010111103 207295117 /nfs/dbraw/zinc/29/51/17/207295117.db2.gz DBEUPMJNEKIXIX-UHFFFAOYSA-N 1 0 365.499 3.210 40 5 FGBBRO O=[N+]([O-])c1ccc(CNc2cc(-c3ccccc3)nc(NC3CC3)n2)cc1 ZINC000329031744 499019647 /nfs/dbraw/zinc/01/96/47/499019647.db2.gz QKUIPDJQBDILHS-UHFFFAOYSA-N 1 0 361.405 3.082 40 5 FGBBRO O=[N+]([O-])c1ccc([C@@H]([C@H](O)c2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1 ZINC000004900429 207060032 /nfs/dbraw/zinc/06/00/32/207060032.db2.gz AXPVCURNJJQJRS-RBUKOAKNSA-N 1 0 366.353 3.114 40 5 FGBBRO CC[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000003813082 493858027 /nfs/dbraw/zinc/85/80/27/493858027.db2.gz WPUKUEMZZRVAKZ-PPUHSXQSSA-N 1 0 354.470 3.095 40 5 world FGBBRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000010542871 494155753 /nfs/dbraw/zinc/15/57/53/494155753.db2.gz YGUFYQNAFWYKGD-STQMWFEESA-N 1 0 353.850 3.346 40 5 FGBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1cc2ccccc2o1 ZINC000020154201 494468394 /nfs/dbraw/zinc/46/83/94/494468394.db2.gz GJLSIGMNORONBV-UHFFFAOYSA-N 1 0 366.377 3.003 40 5 FGBBRO O=C(c1ccccc1[N+](=O)[O-])N1CCC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408607251 499592723 /nfs/dbraw/zinc/59/27/23/499592723.db2.gz KGSHSNYWHOVUDV-GOSISDBHSA-N 1 0 365.433 3.258 40 5 FGBBRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000010542875 207302800 /nfs/dbraw/zinc/30/28/00/207302800.db2.gz OAAJCTCYZGPSJU-BETUJISGSA-N 1 0 353.850 3.346 40 5 FGBBRO CC[N@+]1(C)CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000253387947 497330318 /nfs/dbraw/zinc/33/03/18/497330318.db2.gz WPUKUEMZZRVAKZ-NZQKXSOJSA-N 1 0 354.470 3.095 40 5 in-man FGBBRO COC(=O)[C@H]1C[C@@]23CCC[N+]4(C)CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]34 ZINC000003999140 493861367 /nfs/dbraw/zinc/86/13/67/493861367.db2.gz MQASNJGBUISRNK-DVHQUBHLSA-N 1 0 353.486 3.075 40 5 FGBBRO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1 ZINC000006517647 493965853 /nfs/dbraw/zinc/96/58/53/493965853.db2.gz LDVVVBGYIFDUCB-UHFFFAOYSA-N 1 0 368.437 3.297 40 5 FGBBRO O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408606636 499592740 /nfs/dbraw/zinc/59/27/40/499592740.db2.gz JJHCBWOJDFLSSZ-HXUWFJFHSA-N 1 0 365.433 3.258 40 5 FGBBRO CC[N@@+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000253387948 210064893 /nfs/dbraw/zinc/06/48/93/210064893.db2.gz WPUKUEMZZRVAKZ-OFNKIYASSA-N 1 0 354.470 3.095 40 5 in-man FGBBRO CC[N+]12CC[C@]34c5ccccc5N[C@@]35[C@H](C)[C@@](C[C@@H]5C(=O)OC)(CCC1)[C@@H]42 ZINC000001279975 493791436 /nfs/dbraw/zinc/79/14/36/493791436.db2.gz LZUBEVCHNPBHRZ-QIWPFULXSA-N 1 0 367.513 3.321 40 5 FGBBRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1 ZINC000010542881 494155944 /nfs/dbraw/zinc/15/59/44/494155944.db2.gz GQEMZIDVQNSYNY-BETUJISGSA-N 1 0 353.850 3.346 40 5 FGBBRO CCCC(=O)Nc1cc(N2CCN(CC)CC2)c([N+](=O)[O-])cc1Cl ZINC000072229033 136143802 /nfs/dbraw/zinc/14/38/02/136143802.db2.gz UKISEUDYHZFYQJ-UHFFFAOYSA-N 1 0 354.838 3.129 40 5 FGBBRO C[C@H]1C[N+](C)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)O1 ZINC000036631451 494093700 /nfs/dbraw/zinc/09/37/00/494093700.db2.gz PPYBSLQKJQBBSN-WFXMLNOXSA-N 1 0 356.486 3.347 40 5 FGBBRO O=[N+]([O-])c1ccc(CNc2cc(C3CC3)[nH+]c(NC3CCCCC3)n2)cc1 ZINC000329053432 210133371 /nfs/dbraw/zinc/13/33/71/210133371.db2.gz VGUZFIVGTMNWIU-UHFFFAOYSA-N 1 0 367.453 3.463 40 5 FGBBRO O=[N+]([O-])c1ccccc1CNc1cc(C2CC2)[nH+]c(NC2CCCCC2)n1 ZINC000328974911 210127786 /nfs/dbraw/zinc/12/77/86/210127786.db2.gz FHYJZDVTQZCMKG-UHFFFAOYSA-N 1 0 367.453 3.463 40 5 FGBBRO COC(=O)[C@@H]1C[C@@]23CCC[N+]4(C)CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]34 ZINC000012656440 220016637 /nfs/dbraw/zinc/01/66/37/220016637.db2.gz MQASNJGBUISRNK-WRQWGSIESA-N 1 0 353.486 3.075 40 5 FGBBRO C[C@@H]1C[N+](C)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1 ZINC000036631452 211671150 /nfs/dbraw/zinc/67/11/50/211671150.db2.gz PPYBSLQKJQBBSN-OPYAIIAOSA-N 1 0 356.486 3.347 40 5 FGBBRO CC[N+]12CC[C@]34c5ccccc5N[C@@]35[C@H](C)[C@@](C[C@H]5C(=O)OC)(CCC1)[C@@H]42 ZINC000032124506 493976578 /nfs/dbraw/zinc/97/65/78/493976578.db2.gz LZUBEVCHNPBHRZ-YEZQOWIDSA-N 1 0 367.513 3.321 40 5 FGBBRO Cc1ccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1Cl ZINC000020154254 494468923 /nfs/dbraw/zinc/46/89/23/494468923.db2.gz FIQGGGIVUJDUDG-UHFFFAOYSA-N 1 0 374.828 3.219 40 5 FGBBRO COc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1 ZINC000008473076 263355214 /nfs/dbraw/zinc/35/52/14/263355214.db2.gz LLTPUGGSOUKDCV-UHFFFAOYSA-N 1 0 365.817 3.467 40 5 FGBBRO CC[NH+](CC)CCNc1ccc2ncn3c2c1c(=O)c1cc(OC)ccc13 ZINC000005723873 493940269 /nfs/dbraw/zinc/94/02/69/493940269.db2.gz WEZYUEYLARXRME-UHFFFAOYSA-N 1 0 364.449 3.201 40 5 in-vivo FGBBRO O=C(c1cccc([N+](=O)[O-])c1)N1CCC([N@@H+]2CCc3ccccc3C2)CC1 ZINC000264217378 496841633 /nfs/dbraw/zinc/84/16/33/496841633.db2.gz VEBZXABXICGKKX-UHFFFAOYSA-N 1 0 365.433 3.258 40 5 FGBBRO CC[N+](C)(CC)CCCN(C)C(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000001718374 210368132 /nfs/dbraw/zinc/36/81/32/210368132.db2.gz FBZLILQRBJVEQR-UHFFFAOYSA-N 1 0 369.529 3.257 40 5 FGBBRO C[NH+](C)CCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3)nc21 ZINC000001613461 210362657 /nfs/dbraw/zinc/36/26/57/210362657.db2.gz QRMUHVPJNHXPFL-UHFFFAOYSA-N 1 0 364.405 3.101 40 5 FGBBRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1 ZINC000010542883 263366548 /nfs/dbraw/zinc/36/65/48/263366548.db2.gz GQEMZIDVQNSYNY-STQMWFEESA-N 1 0 353.850 3.346 40 5 FGBBRO Cc1ccc(NCC[N@@H+](C)C[C@@H](C)O)c2c(=O)c3ccccc3sc12 ZINC000005930869 493946210 /nfs/dbraw/zinc/94/62/10/493946210.db2.gz IVOFUTKXHNCEIH-CQSZACIVSA-N 1 0 356.491 3.448 40 5 FGBBRO O=[N+]([O-])c1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000016401592 494388840 /nfs/dbraw/zinc/38/88/40/494388840.db2.gz AEXWEGKIKBMVKQ-UHFFFAOYSA-N 1 0 350.762 3.358 40 5 FGBBRO C[N+]1(C)CCCC[C@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000001999350 210377179 /nfs/dbraw/zinc/37/71/79/210377179.db2.gz UHUMRJKDOOEQIG-FQEVSTJZSA-N 1 0 354.470 3.095 40 5 in-man FGBBRO O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000007890926 263352329 /nfs/dbraw/zinc/35/23/29/263352329.db2.gz MCECVNXMAXCJAM-UHFFFAOYSA-N 1 0 355.394 3.208 40 5 FGBBRO O=C(c1ccc([N+](=O)[O-])cc1)N1CCC([N@@H+]2CCc3ccccc3C2)CC1 ZINC000264179047 496828980 /nfs/dbraw/zinc/82/89/80/496828980.db2.gz LNNDEEIKQWJLRC-UHFFFAOYSA-N 1 0 365.433 3.258 40 5 FGBBRO C[C@@H]1C[N@@+](C)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)O1 ZINC000245229175 497377583 /nfs/dbraw/zinc/37/75/83/497377583.db2.gz PPYBSLQKJQBBSN-OXHIVJRSSA-N 1 0 356.486 3.347 40 5 FGBBRO CCN1c2ccccc2C(=O)N(CC[N+](C)(C)CC)c2ccccc2C1=O ZINC000005471956 493932584 /nfs/dbraw/zinc/93/25/84/493932584.db2.gz BYDQPIFYIJDTAS-UHFFFAOYSA-N 1 0 366.485 3.410 40 5 FGBBRO C[NH+]1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000006544657 493967108 /nfs/dbraw/zinc/96/71/08/493967108.db2.gz CNRZWIKGAKDTIJ-UHFFFAOYSA-N 1 0 374.828 3.252 40 5 FGBBRO O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccccc1C[NH+]1CCCC1 ZINC000021639725 494501401 /nfs/dbraw/zinc/50/14/01/494501401.db2.gz VJTAQJAJBMUJDZ-UHFFFAOYSA-N 1 0 353.422 3.050 40 5 FGBBRO C[NH+]1CCC(Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000216925723 496993569 /nfs/dbraw/zinc/99/35/69/496993569.db2.gz NWAMHAHODRGWSD-UHFFFAOYSA-N 1 0 355.394 3.320 40 5 FGBBRO CC1CC[NH+](CCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000013668338 220081803 /nfs/dbraw/zinc/08/18/03/220081803.db2.gz SUWAZKXPDJBNTM-UHFFFAOYSA-N 1 0 365.499 3.066 40 5 FGBBRO O=[N+]([O-])c1ccc(CNc2cc(C3CC3)[nH+]c(NC3CCCC3)n2)cc1 ZINC000329022108 223129340 /nfs/dbraw/zinc/12/93/40/223129340.db2.gz OKHURGHTWMKODY-UHFFFAOYSA-N 1 0 353.426 3.073 40 5 FGBBRO CCOC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026895091 494843922 /nfs/dbraw/zinc/84/39/22/494843922.db2.gz WKRBIEGHCJQYMX-RTBURBONSA-N 1 0 354.406 3.374 40 5 FGBBRO C[N+]12CCCC[C@@H]1[C@H](COC(=O)c1cc3ccccc3oc1=O)CCC2 ZINC000004028664 493861439 /nfs/dbraw/zinc/86/14/39/493861439.db2.gz VKUSZJSOAHGCMP-OATREDKOSA-N 1 0 356.442 3.359 40 5 FGBBRO COC(=O)[C@@H]1C[C@]23CCC[N+]4(C)CC[C@@]5(c6ccccc6N[C@@]15CC2)[C@H]34 ZINC000005394117 493927813 /nfs/dbraw/zinc/92/78/13/493927813.db2.gz MQASNJGBUISRNK-IYYUWXGDSA-N 1 0 353.486 3.075 40 5 FGBBRO CC[NH+](CC)CCNc1ccc(CO)c2sc3ccc(O)cc3c(=O)c12 ZINC000005392906 493928228 /nfs/dbraw/zinc/92/82/28/493928228.db2.gz UOFBHISZBBMGRO-UHFFFAOYSA-N 1 0 372.490 3.366 40 5 FGBBRO C[NH+]1CCC(Oc2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000216931012 523783153 /nfs/dbraw/zinc/78/31/53/523783153.db2.gz WJLUHMFZAHNVNH-UHFFFAOYSA-N 1 0 369.421 3.249 40 5 FGBBRO CC[NH+](CC)C[C@@H](C)Oc1ccc2nc3ccc(Cl)cc3c(=O)n2n1 ZINC000005453564 493931296 /nfs/dbraw/zinc/93/12/96/493931296.db2.gz VWQLARAMASAGSJ-GFCCVEGCSA-N 1 0 360.845 3.005 40 5 FGBBRO C[N+]12CCCC[C@H]1[C@@H](COC(=O)c1cc3ccccc3oc1=O)CCC2 ZINC000006184053 493954160 /nfs/dbraw/zinc/95/41/60/493954160.db2.gz VKUSZJSOAHGCMP-CKYAKLRSSA-N 1 0 356.442 3.359 40 5 FGBBRO O=C(Cc1ccccc1[N+](=O)[O-])NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224646904 222817360 /nfs/dbraw/zinc/81/73/60/222817360.db2.gz ZNTLUODRMHKAHM-UHFFFAOYSA-N 1 0 367.449 3.440 40 5 FGBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c1OC ZINC000008495183 263355354 /nfs/dbraw/zinc/35/53/54/263355354.db2.gz WVKHZCFYWXRWRG-UHFFFAOYSA-N 1 0 365.817 3.467 40 5 FGBBRO Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1[N+](=O)[O-] ZINC000046374956 205136152 /nfs/dbraw/zinc/13/61/52/205136152.db2.gz IXUIEIXBJKGGAX-UHFFFAOYSA-N 1 0 353.422 3.429 40 5 FGBBRO COc1ccc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000006647220 493972159 /nfs/dbraw/zinc/97/21/59/493972159.db2.gz TVNRJBPNRWSQDC-UHFFFAOYSA-N 1 0 355.394 3.452 40 5 FGBBRO CCCC[N+](C)(CCCC)CCCN1C(=O)c2ccccc2S1(=O)=O ZINC000001677261 204015987 /nfs/dbraw/zinc/01/59/87/204015987.db2.gz DZPXFYARXGZGBV-UHFFFAOYSA-N 1 0 367.535 3.268 40 5 FGBBRO CC[N+]12CC[C@]34c5ccccc5N[C@]35CC[C@@](CCC1)(C[C@H]5C(=O)OC)[C@@H]42 ZINC000003999185 204117093 /nfs/dbraw/zinc/11/70/93/204117093.db2.gz YOKGTQLQSKMMCL-BZMHVTBASA-N 1 0 367.513 3.465 40 5 FGBBRO O=[N+]([O-])c1ccc(OC[C@H](O)C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000006061045 204236150 /nfs/dbraw/zinc/23/61/50/204236150.db2.gz KUJZUFLOGCHURG-HXUWFJFHSA-N 1 0 370.449 3.289 40 5 FGBBRO C[N+]12CCCC[C@H]1[C@@H](COC(=O)[C@H]1CC(=O)OC13CCCCC3)CCC2 ZINC000004028445 206164170 /nfs/dbraw/zinc/16/41/70/206164170.db2.gz HDFKGZFKCUTAIJ-DIXTZKEJSA-N 1 0 364.506 3.205 40 5 FGBBRO Cc1ccc(-n2c(SCC[N+](C)(C)C)nc3ccccc3c2=O)cc1 ZINC000001103247 493785172 /nfs/dbraw/zinc/78/51/72/493785172.db2.gz BRBSYZIUHJVNFM-UHFFFAOYSA-N 1 0 354.499 3.492 40 5 FGBBRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000010542879 204397962 /nfs/dbraw/zinc/39/79/62/204397962.db2.gz OAAJCTCYZGPSJU-CHWSQXEVSA-N 1 0 353.850 3.346 40 5 FGBBRO O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000007889747 263352336 /nfs/dbraw/zinc/35/23/36/263352336.db2.gz WVIDJCKUKHEHIN-UHFFFAOYSA-N 1 0 355.394 3.208 40 5 FGBBRO COc1ccc([C@@H]([C@H](O)c2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1 ZINC000001556115 204012077 /nfs/dbraw/zinc/01/20/77/204012077.db2.gz KKCWVSXOALZBLJ-VQTJNVASSA-N 1 0 351.382 3.214 40 5 FGBBRO COc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000008493717 263355245 /nfs/dbraw/zinc/35/52/45/263355245.db2.gz YSYWQMRDIHUAFG-UHFFFAOYSA-N 1 0 365.817 3.467 40 5 FGBBRO O=[N+]([O-])c1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000016399855 494388372 /nfs/dbraw/zinc/38/83/72/494388372.db2.gz DCMMHCTXXRBHNO-UHFFFAOYSA-N 1 0 350.762 3.358 40 5 FGBBRO CC[N@@+]1(C)CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000253387949 497330501 /nfs/dbraw/zinc/33/05/01/497330501.db2.gz WPUKUEMZZRVAKZ-REWPJTCUSA-N 1 0 354.470 3.095 40 5 in-man FGBBRO CC[N+]1(C)CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000000601314 493765580 /nfs/dbraw/zinc/76/55/80/493765580.db2.gz WPUKUEMZZRVAKZ-AJZOCDQUSA-N 1 0 354.470 3.095 40 5 world FGBBRO CC[NH+](CC)CCCNc1ccc2ncn3c2c1c(=O)c1cc(O)ccc13 ZINC000005114744 204193090 /nfs/dbraw/zinc/19/30/90/204193090.db2.gz ZNCLTXLLRNQSPG-UHFFFAOYSA-N 1 0 364.449 3.288 40 5 in-vivo FGBBRO O=C(c1ccccc1[N+](=O)[O-])N1CCC([N@@H+]2CCc3ccccc3C2)CC1 ZINC000264243008 496848893 /nfs/dbraw/zinc/84/88/93/496848893.db2.gz ZTEPVCOMXDBYIE-UHFFFAOYSA-N 1 0 365.433 3.258 40 5 FGBBRO O=[N+]([O-])c1cccc(CNc2cc(C3CC3)[nH+]c(NC3CCCC3)n2)c1 ZINC000328971696 499002599 /nfs/dbraw/zinc/00/25/99/499002599.db2.gz DSSVGYOVYDYIDT-UHFFFAOYSA-N 1 0 353.426 3.073 40 5 FGBBRO Cc1ccc(NCC[N@@H+](C)C[C@H](C)O)c2c(=O)c3ccccc3sc12 ZINC000004522687 207025322 /nfs/dbraw/zinc/02/53/22/207025322.db2.gz IVOFUTKXHNCEIH-AWEZNQCLSA-N 1 0 356.491 3.448 40 5 FGBBRO C[C@@H]1C[N+](C)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)O1 ZINC000036631450 208167714 /nfs/dbraw/zinc/16/77/14/208167714.db2.gz PPYBSLQKJQBBSN-YIMBBBAVSA-N 1 0 356.486 3.347 40 5 FGBBRO COc1ccc([C@@H]([C@@H](O)c2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1 ZINC000001556117 493797056 /nfs/dbraw/zinc/79/70/56/493797056.db2.gz KKCWVSXOALZBLJ-PMACEKPBSA-N 1 0 351.382 3.214 40 5 FGBBRO O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408603269 499592836 /nfs/dbraw/zinc/59/28/36/499592836.db2.gz BTMBUOQGXBMJGH-HXUWFJFHSA-N 1 0 365.433 3.258 40 5 FGBBRO CC[N+]1(CC)CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000005688400 207111742 /nfs/dbraw/zinc/11/17/42/207111742.db2.gz BRCUEPRXYOOAON-NRFANRHFSA-N 1 0 368.497 3.485 40 5 FGBBRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1 ZINC000010542885 263366554 /nfs/dbraw/zinc/36/65/54/263366554.db2.gz GQEMZIDVQNSYNY-CHWSQXEVSA-N 1 0 353.850 3.346 40 5 FGBBRO C[N+]1(C)CCCC[C@@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000000607738 493765569 /nfs/dbraw/zinc/76/55/69/493765569.db2.gz UHUMRJKDOOEQIG-HXUWFJFHSA-N 1 0 354.470 3.095 40 5 in-man FGBBRO COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[NH+]2CCCC2)cc1 ZINC000010325224 494149939 /nfs/dbraw/zinc/14/99/39/494149939.db2.gz JYYBBPKABKOVGO-UHFFFAOYSA-N 1 0 355.394 3.452 40 5 FGBBRO CC[N@+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000253387946 497330426 /nfs/dbraw/zinc/33/04/26/497330426.db2.gz WPUKUEMZZRVAKZ-NFBKMPQASA-N 1 0 354.470 3.095 40 5 in-man FGBBRO CC[N+]1(CC)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000005688402 207112387 /nfs/dbraw/zinc/11/23/87/207112387.db2.gz BRCUEPRXYOOAON-OAQYLSRUSA-N 1 0 368.497 3.485 40 5 FGBBRO C[C@@H]1C[N+](C)(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1 ZINC000226702905 497084247 /nfs/dbraw/zinc/08/42/47/497084247.db2.gz PPYBSLQKJQBBSN-DBXWQHBBSA-N 1 0 356.486 3.347 40 5 FGBBRO O=[N+]([O-])c1cccc(CNc2cc(C3CC3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000328956391 498998935 /nfs/dbraw/zinc/99/89/35/498998935.db2.gz AFWKEJFPXRSOLK-UHFFFAOYSA-N 1 0 367.453 3.463 40 5 FGBBRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000010542877 207302729 /nfs/dbraw/zinc/30/27/29/207302729.db2.gz OAAJCTCYZGPSJU-STQMWFEESA-N 1 0 353.850 3.346 40 5 FGBBRO CC[NH+](CC)CCNc1nc(C)c([N+](=O)[O-])c(Nc2ccc(OC)cc2)n1 ZINC000005261318 207090969 /nfs/dbraw/zinc/09/09/69/207090969.db2.gz KQONUWLIXLVDTB-UHFFFAOYSA-N 1 0 374.445 3.199 40 5 FGBBRO COc1ccc([C@H]([C@H](O)c2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1 ZINC000001556116 493796413 /nfs/dbraw/zinc/79/64/13/493796413.db2.gz KKCWVSXOALZBLJ-WOJBJXKFSA-N 1 0 351.382 3.214 40 5 FGBBRO CC[NH+](CC)C[C@H](C)Oc1ccc2nc3ccc(Cl)cc3c(=O)n2n1 ZINC000005453605 207101067 /nfs/dbraw/zinc/10/10/67/207101067.db2.gz VWQLARAMASAGSJ-LBPRGKRZSA-N 1 0 360.845 3.005 40 5 FGBBRO CCCC[N+](C)(C)C[C@H]1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@@H]2[C@H](C)CC[C@H]13 ZINC000036503705 208163600 /nfs/dbraw/zinc/16/36/00/208163600.db2.gz XRMRHJDUMVLMMB-GBWKNCTISA-N 1 0 350.523 3.388 40 5 FGBBRO C[N+]1(CCN2c3ccccc3S[C@H](c3ccccc3)C2=O)CCOCC1 ZINC000005535306 493934716 /nfs/dbraw/zinc/93/47/16/493934716.db2.gz SNDQYWFRGRQZLQ-HXUWFJFHSA-N 1 0 369.510 3.343 40 5 FGBBRO CCOC(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000026895094 494844094 /nfs/dbraw/zinc/84/40/94/494844094.db2.gz WKRBIEGHCJQYMX-MOPGFXCFSA-N 1 0 354.406 3.374 40 5 FGBBRO COc1cc([C@@H]2c3cc4c(cc3CC[N+]2(C)C)OCO4)cc(OC)c1OC ZINC000004782882 493891820 /nfs/dbraw/zinc/89/18/20/493891820.db2.gz KRATZKNGLVFVEO-HXUWFJFHSA-N 1 0 372.441 3.163 40 5 FGBBRO C[N+]1(CCN2c3ccccc3S[C@@H](c3ccccc3)C2=O)CCOCC1 ZINC000005535309 493934684 /nfs/dbraw/zinc/93/46/84/493934684.db2.gz SNDQYWFRGRQZLQ-FQEVSTJZSA-N 1 0 369.510 3.343 40 5 FGBBRO O=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000006061039 493949528 /nfs/dbraw/zinc/94/95/28/493949528.db2.gz YOASGKVQFHAXJE-IBGZPJMESA-N 1 0 370.449 3.289 40 5 FGBBRO NCC[NH2+]CCCCCCNC(=O)c1cccc2cc3ccccc3nc21 ZINC000040472166 494143932 /nfs/dbraw/zinc/14/39/32/494143932.db2.gz UNTBMCNRKBFMGD-UHFFFAOYSA-N 1 0 364.493 3.227 40 5 FGBBRO Cc1c(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cccc1[N+](=O)[O-] ZINC000046374559 211837017 /nfs/dbraw/zinc/83/70/17/211837017.db2.gz UNZHFTDPXWJYRW-UHFFFAOYSA-N 1 0 353.422 3.429 40 5 FGBBRO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3cccs3)n2)c1 ZINC000015674865 220159032 /nfs/dbraw/zinc/15/90/32/220159032.db2.gz BKURBABQEZQEAT-HIFRSBDPSA-N 1 0 372.406 3.014 40 5 biogenic,in-vitro FGBBRO O=C(c1ccc([N+](=O)[O-])cc1)c1ccc(-[n+]2ccccc2)c([N+](=O)[O-])c1 ZINC000004686161 493886517 /nfs/dbraw/zinc/88/65/17/493886517.db2.gz NEKQVAQDJBPPCU-UHFFFAOYSA-N 1 0 350.310 3.011 40 5 FGBBRO C[NH+]1CCC(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)CC1 ZINC000216929680 496992816 /nfs/dbraw/zinc/99/28/16/496992816.db2.gz CKXXOLBAZYLBQR-HMMYKYKNSA-N 1 0 365.433 3.346 40 5 FGBBRO CC[NH+](CC)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(O)ccc13 ZINC000003825293 493857550 /nfs/dbraw/zinc/85/75/50/493857550.db2.gz CAHBHXJBZIGLGG-UHFFFAOYSA-N 1 0 364.449 3.206 40 5 in-vivo FGBBRO Cc1cc(C(=O)NCc2ccccc2C[NH+]2CCCC2)ccc1[N+](=O)[O-] ZINC000008011648 494060884 /nfs/dbraw/zinc/06/08/84/494060884.db2.gz KQDAYFJUNIBLME-UHFFFAOYSA-N 1 0 353.422 3.429 40 5 FGBBRO Cc1cc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)ccc1[N+](=O)[O-] ZINC000032461983 211548370 /nfs/dbraw/zinc/54/83/70/211548370.db2.gz YXTMDGLNSMZXNU-UHFFFAOYSA-N 1 0 353.422 3.429 40 5 FGBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OC ZINC000007274861 263349582 /nfs/dbraw/zinc/34/95/82/263349582.db2.gz VTAOKLVVMGSBLH-UHFFFAOYSA-N 1 0 365.817 3.467 40 5 FGBBRO CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1 ZINC000003874695 493859129 /nfs/dbraw/zinc/85/91/29/493859129.db2.gz OHEDKBMQRCAABJ-UHFFFAOYSA-N 1 0 368.497 3.486 40 5 in-man FGBBRO O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccccc1C[NH+]1CCCCC1 ZINC000010281799 494148459 /nfs/dbraw/zinc/14/84/59/494148459.db2.gz QDNKBFMQNIISLC-UHFFFAOYSA-N 1 0 367.449 3.440 40 5 FGBBRO O=[N+]([O-])c1ccc(C[N@@H+]2CC[C@H](c3nnc(-c4ccncc4)o3)C2)cc1 ZINC000049169599 221020974 /nfs/dbraw/zinc/02/09/74/221020974.db2.gz NXEGKNPRQLNQRR-HNNXBMFYSA-N 1 0 351.366 3.029 40 5 biogenic,in-vitro FGBBRO Cc1c(C(=O)NCc2ccccc2C[NH+]2CCCC2)cccc1[N+](=O)[O-] ZINC000030555812 493898276 /nfs/dbraw/zinc/89/82/76/493898276.db2.gz KKLZDQVNKHNJNA-UHFFFAOYSA-N 1 0 353.422 3.429 40 5 FGBBRO O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000009992178 494139539 /nfs/dbraw/zinc/13/95/39/494139539.db2.gz WTBCENONHNLARM-UHFFFAOYSA-N 1 0 353.422 3.050 40 5 FGBBRO C[N+]12CCCC[C@H]1[C@@H](COC(=O)[C@@H]1CC(=O)OC13CCCCC3)CCC2 ZINC000004028444 219535309 /nfs/dbraw/zinc/53/53/09/219535309.db2.gz HDFKGZFKCUTAIJ-FHSMGZOOSA-N 1 0 364.506 3.205 40 5 FGBBRO O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000010456732 219903855 /nfs/dbraw/zinc/90/38/55/219903855.db2.gz NLVCZDXJHXQSDL-UHFFFAOYSA-N 1 0 367.449 3.440 40 5 FGBBRO CC[N@H+](CCO)CCNc1ccc(C)c2sc3ccccc3c(=O)c12 ZINC000004367237 493875443 /nfs/dbraw/zinc/87/54/43/493875443.db2.gz NFFYVCDCWWVPOZ-UHFFFAOYSA-N 1 0 356.491 3.449 40 5 FGBBRO CN1CCN(c2cc(NC(=O)c3ccccc3)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229087 136143752 /nfs/dbraw/zinc/14/37/52/136143752.db2.gz MPPOFVSTVOGRTE-UHFFFAOYSA-N 1 0 374.828 3.252 40 5 FGBBRO CC[NH+](CC)Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006949631 493989254 /nfs/dbraw/zinc/98/92/54/493989254.db2.gz HOXBPLNTZYJXHM-UHFFFAOYSA-N 1 0 357.410 3.454 40 5 FGBBRO O=[N+]([O-])c1ccccc1OC[C@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000006061048 493949480 /nfs/dbraw/zinc/94/94/80/493949480.db2.gz YOASGKVQFHAXJE-LJQANCHMSA-N 1 0 370.449 3.289 40 5 FGBBRO CC[NH+](CC)Cc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000006949663 493989403 /nfs/dbraw/zinc/98/94/03/493989403.db2.gz QNTJCZQDNIPRQU-UHFFFAOYSA-N 1 0 357.410 3.454 40 5 FGBBRO O=[N+]([O-])c1ccc(OC[C@@H](O)C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000001473243 493795561 /nfs/dbraw/zinc/79/55/61/493795561.db2.gz KUJZUFLOGCHURG-FQEVSTJZSA-N 1 0 370.449 3.289 40 5 FGBBRO O=C(c1ccccc1[N+](=O)[O-])N1CCC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408607253 499592891 /nfs/dbraw/zinc/59/28/91/499592891.db2.gz KGSHSNYWHOVUDV-SFHVURJKSA-N 1 0 365.433 3.258 40 5 FGBBRO O=[N+]([O-])c1ccccc1CNc1cc(C2CC2)[nH+]c(NC2CCCC2)n1 ZINC000329050605 534887168 /nfs/dbraw/zinc/88/71/68/534887168.db2.gz UTPZVPVSRZSAOK-UHFFFAOYSA-N 1 0 353.426 3.073 40 5 FGBBRO O=[N+]([O-])c1ccc([C@@H]([C@@H](O)c2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1 ZINC000004900431 493900125 /nfs/dbraw/zinc/90/01/25/493900125.db2.gz AXPVCURNJJQJRS-OALUTQOASA-N 1 0 366.353 3.114 40 5 FGBBRO CCN1c2ccccc2C(=O)N(CC[N+](C)(C)C)c2ccccc2C1=O ZINC000005471953 219682992 /nfs/dbraw/zinc/68/29/92/219682992.db2.gz MNDBXSLCYGFKQW-UHFFFAOYSA-N 1 0 352.458 3.020 40 5 FGBBRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000010542872 494156380 /nfs/dbraw/zinc/15/63/80/494156380.db2.gz YGUFYQNAFWYKGD-CHWSQXEVSA-N 1 0 353.850 3.346 40 5 FGBBRO COc1ccc([C@H]([C@@H](O)c2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1 ZINC000001556118 493796838 /nfs/dbraw/zinc/79/68/38/493796838.db2.gz KKCWVSXOALZBLJ-UXHICEINSA-N 1 0 351.382 3.214 40 5 FGBBRO O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408603264 499592679 /nfs/dbraw/zinc/59/26/79/499592679.db2.gz BTMBUOQGXBMJGH-FQEVSTJZSA-N 1 0 365.433 3.258 40 5 FGBBRO