smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCC[C@H](C[NH2+]Cc2ccc(OC)c(OCc3ccc([N+](=O)[O-])cc3)c2)C1 ZINC000236933100 853939204 /nfs/dbraw/zinc/93/92/04/853939204.db2.gz MXUJADJJVQSCDD-HXUWFJFHSA-N 1 3 413.518 4.004 20 5 HIBDHO C[C@H](NCCC[N@@H+]1CCCO[C@@H](C)C1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000432414838 859154031 /nfs/dbraw/zinc/15/40/31/859154031.db2.gz MNQMXBRJBZMAIM-IRXDYDNUSA-N 1 3 403.548 4.475 20 5 HIBDHO C[C@H](NCCC[N@H+]1CCCO[C@@H](C)C1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000432414838 859154039 /nfs/dbraw/zinc/15/40/39/859154039.db2.gz MNQMXBRJBZMAIM-IRXDYDNUSA-N 1 3 403.548 4.475 20 5 HIBDHO CC1(C)C[C@@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)c2cc([N+](=O)[O-])ccc21 ZINC000433165842 859549594 /nfs/dbraw/zinc/54/95/94/859549594.db2.gz JATDCHIRJHFNLC-HSZRJFAPSA-N 1 3 409.530 4.064 20 5 HIBDHO COc1cc(CNCC[C@@H]2C[C@H](C)[N@H+](Cc3ccccc3)C2)c([N+](=O)[O-])cc1OC ZINC000513501734 921851322 /nfs/dbraw/zinc/85/13/22/921851322.db2.gz UYRIFTLNLCIZTA-PKOBYXMFSA-N 1 3 413.518 4.002 20 5 HIBDHO COc1cc(CNCC[C@@H]2C[C@H](C)[N@@H+](Cc3ccccc3)C2)c([N+](=O)[O-])cc1OC ZINC000513501734 921851327 /nfs/dbraw/zinc/85/13/27/921851327.db2.gz UYRIFTLNLCIZTA-PKOBYXMFSA-N 1 3 413.518 4.002 20 5 HIBDHO CC[NH+](CC)Cc1ccccc1CNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000236914441 853937236 /nfs/dbraw/zinc/93/72/36/853937236.db2.gz TWRFVQXCYFTVMS-UHFFFAOYSA-N 1 3 407.518 4.127 20 5 HIBDHO CC1(C)C[C@H](NCc2ccccc2C[N@@H+]2CCC[C@H]2CO)c2cc([N+](=O)[O-])ccc21 ZINC000433237739 859584456 /nfs/dbraw/zinc/58/44/56/859584456.db2.gz ZPPWTFJUTIYZHP-REWPJTCUSA-N 1 3 409.530 4.064 20 5 HIBDHO CC1(C)C[C@H](NCc2ccccc2C[N@H+]2CCC[C@H]2CO)c2cc([N+](=O)[O-])ccc21 ZINC000433237739 859584460 /nfs/dbraw/zinc/58/44/60/859584460.db2.gz ZPPWTFJUTIYZHP-REWPJTCUSA-N 1 3 409.530 4.064 20 5 HIBDHO CN1CCC2(CC1)C[C@H]([NH2+]CCCCc1ccc([N+](=O)[O-])cc1)c1ccccc1O2 ZINC000539393331 938853845 /nfs/dbraw/zinc/85/38/45/938853845.db2.gz UPCRDBKEKJAQMU-QFIPXVFZSA-N 1 3 409.530 4.495 20 5 HIBDHO O=[N+]([O-])c1ccc(-c2ccc(C[NH2+]C3CCN([C@@H]4CCCC[C@@H]4O)CC3)s2)cc1 ZINC000532628223 931560053 /nfs/dbraw/zinc/56/00/53/931560053.db2.gz BWUSUJGMLVKJRL-RTWAWAEBSA-N 1 3 415.559 4.181 20 5 HIBDHO O=[N+]([O-])c1ccc(-c2ccc(C[NH2+]C3CCN([C@@H]4CCCC[C@H]4O)CC3)s2)cc1 ZINC000532628222 931560587 /nfs/dbraw/zinc/56/05/87/931560587.db2.gz BWUSUJGMLVKJRL-NHCUHLMSSA-N 1 3 415.559 4.181 20 5 HIBDHO CCN1CCC[C@@H](C[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 ZINC000236836595 853927832 /nfs/dbraw/zinc/92/78/32/853927832.db2.gz RIOBHHMORHBROU-IBGZPJMESA-N 1 3 419.529 4.269 20 5 HIBDHO COCC[NH+]1CCC(NCc2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1 ZINC000237124833 853967791 /nfs/dbraw/zinc/96/77/91/853967791.db2.gz JESLEZCCAJETRF-UHFFFAOYSA-N 1 3 419.909 4.241 20 5 HIBDHO C[NH+]1CCC(CNC(=O)c2cc3ccccc3c3cccnc23)(N2CCCCC2)CC1 ZINC000303938529 855304856 /nfs/dbraw/zinc/30/48/56/855304856.db2.gz DKZAIODQLBFLLW-UHFFFAOYSA-N 1 3 416.569 4.068 20 5 HIBDHO C[N@H+](CCc1ncc(-c2cccc([N+](=O)[O-])c2)o1)C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000464830922 878086767 /nfs/dbraw/zinc/08/67/67/878086767.db2.gz BPWUICSTXCSPHR-FQEVSTJZSA-N 1 3 420.513 4.246 20 5 HIBDHO C[N@@H+](CCc1ncc(-c2cccc([N+](=O)[O-])c2)o1)C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000464830922 878086780 /nfs/dbraw/zinc/08/67/80/878086780.db2.gz BPWUICSTXCSPHR-FQEVSTJZSA-N 1 3 420.513 4.246 20 5 HIBDHO O=[N+]([O-])c1ccccc1-c1ccc(CNCc2ccccc2C[N@H+]2CC[C@@H](O)C2)s1 ZINC000514247330 922587630 /nfs/dbraw/zinc/58/76/30/922587630.db2.gz YODSBHOGXBYSOD-LJQANCHMSA-N 1 3 423.538 4.180 20 5 HIBDHO O=[N+]([O-])c1ccccc1-c1ccc(CNCc2ccccc2C[N@@H+]2CC[C@@H](O)C2)s1 ZINC000514247330 922587639 /nfs/dbraw/zinc/58/76/39/922587639.db2.gz YODSBHOGXBYSOD-LJQANCHMSA-N 1 3 423.538 4.180 20 5 HIBDHO O=[N+]([O-])c1ccc(-c2ccc(C[NH2+]C3CCN([C@H]4CCCC[C@@H]4O)CC3)s2)cc1 ZINC000532628232 931560310 /nfs/dbraw/zinc/56/03/10/931560310.db2.gz BWUSUJGMLVKJRL-SFTDATJTSA-N 1 3 415.559 4.181 20 5 HIBDHO CN1CCC2(CC1)C[C@@H]([NH2+]CCCCc1ccc([N+](=O)[O-])cc1)c1ccccc1O2 ZINC000539393329 938853779 /nfs/dbraw/zinc/85/37/79/938853779.db2.gz UPCRDBKEKJAQMU-JOCHJYFZSA-N 1 3 409.530 4.495 20 5 HIBDHO CC[NH+](CC)CCOC1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000539861587 938960079 /nfs/dbraw/zinc/96/00/79/938960079.db2.gz UHCYVXXWEMRTEL-UHFFFAOYSA-N 1 3 401.507 4.178 20 5 HIBDHO Cc1ccc([C@@H](C)[NH2+]C[C@@H]2CN(Cc3ccccc3)CC23CCOCC3)cc1[N+](=O)[O-] ZINC000551263045 941438731 /nfs/dbraw/zinc/43/87/31/941438731.db2.gz LDEUYFHGFZAXMW-NFBKMPQASA-N 1 3 423.557 4.483 20 5 HIBDHO Cc1ccc([C@H](C)[NH2+]C[C@@H]2CN(Cc3ccccc3)CC23CCOCC3)cc1[N+](=O)[O-] ZINC000551263047 941438798 /nfs/dbraw/zinc/43/87/98/941438798.db2.gz LDEUYFHGFZAXMW-NZQKXSOJSA-N 1 3 423.557 4.483 20 5 HIBDHO O=[N+]([O-])c1ccn([C@@H]2CCCC[C@H]2[NH2+]C[C@@H]2CCCCN(Cc3ccccc3)C2)n1 ZINC000564428868 945578849 /nfs/dbraw/zinc/57/88/49/945578849.db2.gz YVMSRQZFKSZCGR-BHDDXSALSA-N 1 3 411.550 4.167 20 5 HIBDHO O=[N+]([O-])c1ccn([C@@H]2CCCC[C@H]2[NH2+]C[C@H]2CCCCN(Cc3ccccc3)C2)n1 ZINC000564428871 945578908 /nfs/dbraw/zinc/57/89/08/945578908.db2.gz YVMSRQZFKSZCGR-YPAWHYETSA-N 1 3 411.550 4.167 20 5 HIBDHO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[NH2+]C[C@H]1CN(Cc2ccccc2)CC12CCOCC2 ZINC000550882160 941378501 /nfs/dbraw/zinc/37/85/01/941378501.db2.gz IZVULVANSXMVAC-IRLDBZIGSA-N 1 3 423.557 4.483 20 5 HIBDHO CCN1CCC[C@H](C[NH2+]Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1 ZINC000236933177 853939184 /nfs/dbraw/zinc/93/91/84/853939184.db2.gz AMMXEFVFLPGMHJ-HXUWFJFHSA-N 1 3 413.518 4.004 20 5 HIBDHO C[C@@H]1CN(CCCC[NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)C[C@@H](C)O1 ZINC000237404218 854024778 /nfs/dbraw/zinc/02/47/78/854024778.db2.gz AMZFPHNQAQWTAD-IAGOWNOFSA-N 1 3 403.548 4.302 20 5 HIBDHO O=[N+]([O-])c1ccn([C@@H]2CCCC[C@@H]2[NH2+]C[C@@H]2CCCCN(Cc3ccccc3)C2)n1 ZINC000564428870 945578080 /nfs/dbraw/zinc/57/80/80/945578080.db2.gz YVMSRQZFKSZCGR-FDFHNCONSA-N 1 3 411.550 4.167 20 5 HIBDHO Cn1cc(CNC[C@@]2(C)CCC[N@@H+]2Cc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000494435561 905721314 /nfs/dbraw/zinc/72/13/14/905721314.db2.gz IWJYHWNZCKGULW-XMMPIXPASA-N 1 3 419.529 4.140 20 5 HIBDHO Cn1cc(CNC[C@@]2(C)CCC[N@H+]2Cc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000494435561 905721326 /nfs/dbraw/zinc/72/13/26/905721326.db2.gz IWJYHWNZCKGULW-XMMPIXPASA-N 1 3 419.529 4.140 20 5 HIBDHO C[C@H]1CN(CCCC[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C[C@H](C)O1 ZINC000237609769 854061345 /nfs/dbraw/zinc/06/13/45/854061345.db2.gz YSINUAGIDNLNGV-IRXDYDNUSA-N 1 3 403.548 4.302 20 5 HIBDHO C[C@@H](NCCC[N@@H+]1CCCO[C@@H](C)C1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000432414836 859153964 /nfs/dbraw/zinc/15/39/64/859153964.db2.gz MNQMXBRJBZMAIM-DLBZAZTESA-N 1 3 403.548 4.475 20 5 HIBDHO C[C@@H](NCCC[N@H+]1CCCO[C@@H](C)C1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000432414836 859153967 /nfs/dbraw/zinc/15/39/67/859153967.db2.gz MNQMXBRJBZMAIM-DLBZAZTESA-N 1 3 403.548 4.475 20 5 HIBDHO COc1cc(CNCC[C@H]2C[C@H](C)[N@H+](Cc3ccccc3)C2)c([N+](=O)[O-])cc1OC ZINC000513501729 921851103 /nfs/dbraw/zinc/85/11/03/921851103.db2.gz UYRIFTLNLCIZTA-HKUYNNGSSA-N 1 3 413.518 4.002 20 5 HIBDHO COc1cc(CNCC[C@H]2C[C@H](C)[N@@H+](Cc3ccccc3)C2)c([N+](=O)[O-])cc1OC ZINC000513501729 921851111 /nfs/dbraw/zinc/85/11/11/921851111.db2.gz UYRIFTLNLCIZTA-HKUYNNGSSA-N 1 3 413.518 4.002 20 5 HIBDHO O=[N+]([O-])c1ccc(CNCCCOC2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1 ZINC000543414830 940057797 /nfs/dbraw/zinc/05/77/97/940057797.db2.gz AISQYKQFQWHJKG-UHFFFAOYSA-N 1 3 417.937 4.409 20 5 HIBDHO CC[NH+](CC)Cc1cccc(CNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000236937640 853940542 /nfs/dbraw/zinc/94/05/42/853940542.db2.gz JJWXKPHCIOXVLN-UHFFFAOYSA-N 1 3 407.518 4.127 20 5 HIBDHO COCCCN1CCC([NH2+]Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1 ZINC000237207216 853982607 /nfs/dbraw/zinc/98/26/07/853982607.db2.gz SOXYWFXHSQPQEW-UHFFFAOYSA-N 1 3 417.481 4.117 20 5 HIBDHO C[NH+](C)CCOC1CCN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1 ZINC000539832390 938951533 /nfs/dbraw/zinc/95/15/33/938951533.db2.gz SVRWLMMDHIRMSG-UHFFFAOYSA-N 1 3 407.898 4.051 20 5 HIBDHO O=[N+]([O-])c1ccc2[nH]cc(CC[NH2+][C@@H]3CC[C@H]4CN(Cc5ccccc5)C[C@@H]43)c2c1 ZINC000570005230 947068913 /nfs/dbraw/zinc/06/89/13/947068913.db2.gz OMDWKLJOFALFBQ-NGYIFUPDSA-N 1 3 404.514 4.119 20 5 HIBDHO O=[N+]([O-])c1ccc2[nH]cc(CC[NH2+][C@@H]3CC[C@H]4CN(Cc5ccccc5)C[C@H]43)c2c1 ZINC000570005228 947069638 /nfs/dbraw/zinc/06/96/38/947069638.db2.gz OMDWKLJOFALFBQ-BPUDTRNYSA-N 1 3 404.514 4.119 20 5 HIBDHO O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]C[C@@H]2CCN(C3CC3)C2)cc1 ZINC000238011238 854133599 /nfs/dbraw/zinc/13/35/99/854133599.db2.gz KLGSLBHQQAOZBP-SFHVURJKSA-N 1 3 417.513 4.021 20 5 HIBDHO CN1CC[C@@]2(CC[N@H+](Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2)C1 ZINC000430143988 858052175 /nfs/dbraw/zinc/05/21/75/858052175.db2.gz CUBDNDRITFNVGW-LJQANCHMSA-N 1 3 420.307 4.145 20 5 HIBDHO CN1CC[C@@]2(CC[N@@H+](Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2)C1 ZINC000430143988 858052180 /nfs/dbraw/zinc/05/21/80/858052180.db2.gz CUBDNDRITFNVGW-LJQANCHMSA-N 1 3 420.307 4.145 20 5 HIBDHO C[C@H](NCCC[N@@H+]1CCCO[C@H](C)C1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000432414839 859154427 /nfs/dbraw/zinc/15/44/27/859154427.db2.gz MNQMXBRJBZMAIM-SJORKVTESA-N 1 3 403.548 4.475 20 5 HIBDHO C[C@H](NCCC[N@H+]1CCCO[C@H](C)C1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000432414839 859154432 /nfs/dbraw/zinc/15/44/32/859154432.db2.gz MNQMXBRJBZMAIM-SJORKVTESA-N 1 3 403.548 4.475 20 5 HIBDHO O=[N+]([O-])c1ccccc1-c1ccc(C[NH2+]C2CCN([C@H]3CCCC[C@@H]3O)CC2)s1 ZINC000531758728 931185084 /nfs/dbraw/zinc/18/50/84/931185084.db2.gz FAFMLPQNMUXNLC-SFTDATJTSA-N 1 3 415.559 4.181 20 5 HIBDHO O=[N+]([O-])c1ccc(-c2ccc(C[NH2+]C3CCN([C@H]4CCCC[C@H]4O)CC3)s2)cc1 ZINC000532628219 931560280 /nfs/dbraw/zinc/56/02/80/931560280.db2.gz BWUSUJGMLVKJRL-LEWJYISDSA-N 1 3 415.559 4.181 20 5 HIBDHO CCN1CCC[C@H](C[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 ZINC000236836885 853927774 /nfs/dbraw/zinc/92/77/74/853927774.db2.gz RIOBHHMORHBROU-LJQANCHMSA-N 1 3 419.529 4.269 20 5 HIBDHO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[NH2+]C[C@@H]1CN(Cc2ccccc2)CC12CCOCC2 ZINC000550882159 941378814 /nfs/dbraw/zinc/37/88/14/941378814.db2.gz IZVULVANSXMVAC-IFMALSPDSA-N 1 3 423.557 4.483 20 5 HIBDHO CC(C)[N@H+](C)Cc1ccccc1CNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000236659678 853908199 /nfs/dbraw/zinc/90/81/99/853908199.db2.gz GXNOVYJDEKLPGU-UHFFFAOYSA-N 1 3 407.518 4.125 20 5 HIBDHO CC(C)[N@@H+](C)Cc1ccccc1CNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000236659678 853908205 /nfs/dbraw/zinc/90/82/05/853908205.db2.gz GXNOVYJDEKLPGU-UHFFFAOYSA-N 1 3 407.518 4.125 20 5 HIBDHO COCCCN1CCC([NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1 ZINC000237207742 853982472 /nfs/dbraw/zinc/98/24/72/853982472.db2.gz RCMLLXDSDXCLTH-UHFFFAOYSA-N 1 3 407.898 4.099 20 5 HIBDHO C[NH+]1CCC(N2CCC(Nc3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1 ZINC000301115864 854301243 /nfs/dbraw/zinc/30/12/43/854301243.db2.gz OLCCLXAUMREOOQ-UHFFFAOYSA-N 1 3 420.863 4.238 20 5 HIBDHO CCN1CCN(CCC[NH2+][C@H](C)c2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC000480765594 896128510 /nfs/dbraw/zinc/12/85/10/896128510.db2.gz APUJGTMUYOHSGH-QGZVFWFLSA-N 1 3 402.564 4.002 20 5 HIBDHO CC[NH+]1CCC(CNCc2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000563702646 945258075 /nfs/dbraw/zinc/25/80/75/945258075.db2.gz KVQIVJOLEAJXNR-UHFFFAOYSA-N 1 3 413.518 4.004 20 5 HIBDHO Cc1ccc([N+](=O)[O-])cc1[C@H](C)[NH2+]C[C@H]1CN(Cc2ccccc2)CC12CCOCC2 ZINC000550882162 941378637 /nfs/dbraw/zinc/37/86/37/941378637.db2.gz IZVULVANSXMVAC-UNMCSNQZSA-N 1 3 423.557 4.483 20 5 HIBDHO CCN1CCC[C@@H](C[NH2+]Cc2ccc(OC)c(OCc3ccc([N+](=O)[O-])cc3)c2)C1 ZINC000236930688 853939300 /nfs/dbraw/zinc/93/93/00/853939300.db2.gz MXUJADJJVQSCDD-FQEVSTJZSA-N 1 3 413.518 4.004 20 5 HIBDHO C[C@@H]1CN(CCCC[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C[C@H](C)O1 ZINC000237609735 854061224 /nfs/dbraw/zinc/06/12/24/854061224.db2.gz YSINUAGIDNLNGV-CALCHBBNSA-N 1 3 403.548 4.302 20 5 HIBDHO CN1CC[C@]2(CC[N@H+](Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2)C1 ZINC000430143987 858051916 /nfs/dbraw/zinc/05/19/16/858051916.db2.gz CUBDNDRITFNVGW-IBGZPJMESA-N 1 3 420.307 4.145 20 5 HIBDHO CN1CC[C@]2(CC[N@@H+](Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2)C1 ZINC000430143987 858051923 /nfs/dbraw/zinc/05/19/23/858051923.db2.gz CUBDNDRITFNVGW-IBGZPJMESA-N 1 3 420.307 4.145 20 5 HIBDHO CC1(C)C[C@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)c2cc([N+](=O)[O-])ccc21 ZINC000433165844 859549101 /nfs/dbraw/zinc/54/91/01/859549101.db2.gz JATDCHIRJHFNLC-QHCPKHFHSA-N 1 3 409.530 4.064 20 5 HIBDHO CC1(C)C[C@@H](NCc2ccccc2C[N@@H+]2CCC[C@H]2CO)c2cc([N+](=O)[O-])ccc21 ZINC000433237737 859584600 /nfs/dbraw/zinc/58/46/00/859584600.db2.gz ZPPWTFJUTIYZHP-NZQKXSOJSA-N 1 3 409.530 4.064 20 5 HIBDHO CC1(C)C[C@@H](NCc2ccccc2C[N@H+]2CCC[C@H]2CO)c2cc([N+](=O)[O-])ccc21 ZINC000433237737 859584604 /nfs/dbraw/zinc/58/46/04/859584604.db2.gz ZPPWTFJUTIYZHP-NZQKXSOJSA-N 1 3 409.530 4.064 20 5 HIBDHO CN1CCC2(CC1)C[C@H]([NH2+]CCc1c[nH]c3ccc([N+](=O)[O-])cc13)c1ccccc1O2 ZINC000562364563 945064879 /nfs/dbraw/zinc/06/48/79/945064879.db2.gz LCDFZEVTMNIBOK-QFIPXVFZSA-N 1 3 420.513 4.196 20 5 HIBDHO Cc1ccc([C@@H](C)[NH2+]C[C@H]2CN(Cc3ccccc3)CC23CCOCC3)cc1[N+](=O)[O-] ZINC000551263049 941438945 /nfs/dbraw/zinc/43/89/45/941438945.db2.gz LDEUYFHGFZAXMW-OFNKIYASSA-N 1 3 423.557 4.483 20 5 HIBDHO COc1cc(CNCC2(C)CC[NH+](C)CC2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000503937878 912873102 /nfs/dbraw/zinc/87/31/02/912873102.db2.gz VPLXOLJWFLBFSP-UHFFFAOYSA-N 1 3 413.518 4.004 20 5 HIBDHO COc1ccc(-c2ccc(C[NH2+]Cc3ccc(F)c(CN(C)C)c3)o2)c([N+](=O)[O-])c1 ZINC000237432328 854032330 /nfs/dbraw/zinc/03/23/30/854032330.db2.gz XIYIEVDVSNQQMP-UHFFFAOYSA-N 1 3 413.449 4.354 20 5 HIBDHO O=[N+]([O-])c1ccn([C@@H]2CCCC[C@@H]2[NH2+]C[C@H]2CCCCN(Cc3ccccc3)C2)n1 ZINC000564428869 945578214 /nfs/dbraw/zinc/57/82/14/945578214.db2.gz YVMSRQZFKSZCGR-BHIFYINESA-N 1 3 411.550 4.167 20 5 HIBDHO C[N@H+](CCc1ncc(-c2cccc([N+](=O)[O-])c2)o1)C[C@H]1CCN(Cc2ccccc2)C1 ZINC000464830923 878088080 /nfs/dbraw/zinc/08/80/80/878088080.db2.gz BPWUICSTXCSPHR-HXUWFJFHSA-N 1 3 420.513 4.246 20 5 HIBDHO C[N@@H+](CCc1ncc(-c2cccc([N+](=O)[O-])c2)o1)C[C@H]1CCN(Cc2ccccc2)C1 ZINC000464830923 878088095 /nfs/dbraw/zinc/08/80/95/878088095.db2.gz BPWUICSTXCSPHR-HXUWFJFHSA-N 1 3 420.513 4.246 20 5 HIBDHO COc1cc(CNCC[C@H]2C[C@@H](C)[N@H+](Cc3ccccc3)C2)c([N+](=O)[O-])cc1OC ZINC000513501732 921851041 /nfs/dbraw/zinc/85/10/41/921851041.db2.gz UYRIFTLNLCIZTA-MJGOQNOKSA-N 1 3 413.518 4.002 20 5 HIBDHO COc1cc(CNCC[C@H]2C[C@@H](C)[N@@H+](Cc3ccccc3)C2)c([N+](=O)[O-])cc1OC ZINC000513501732 921851042 /nfs/dbraw/zinc/85/10/42/921851042.db2.gz UYRIFTLNLCIZTA-MJGOQNOKSA-N 1 3 413.518 4.002 20 5 HIBDHO C[C@@H]1CN(CCCC[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C[C@@H](C)O1 ZINC000237404349 854024721 /nfs/dbraw/zinc/02/47/21/854024721.db2.gz YSINUAGIDNLNGV-IAGOWNOFSA-N 1 3 403.548 4.302 20 5 HIBDHO C[C@@H](NCCC[N@@H+]1CCCO[C@H](C)C1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000432414837 859154212 /nfs/dbraw/zinc/15/42/12/859154212.db2.gz MNQMXBRJBZMAIM-IAGOWNOFSA-N 1 3 403.548 4.475 20 5 HIBDHO C[C@@H](NCCC[N@H+]1CCCO[C@H](C)C1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000432414837 859154218 /nfs/dbraw/zinc/15/42/18/859154218.db2.gz MNQMXBRJBZMAIM-IAGOWNOFSA-N 1 3 403.548 4.475 20 5 HIBDHO O=[N+]([O-])c1ccccc1-c1ccc(C[NH2+]C2CCN([C@@H]3CCCC[C@@H]3O)CC2)s1 ZINC000531758727 931185226 /nfs/dbraw/zinc/18/52/26/931185226.db2.gz FAFMLPQNMUXNLC-RTWAWAEBSA-N 1 3 415.559 4.181 20 5 HIBDHO CN(C)CC(C)(C)C[NH2+]Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000061555133 851403692 /nfs/dbraw/zinc/40/36/92/851403692.db2.gz YFLKEFCILQBBHQ-UHFFFAOYSA-N 1 3 407.518 4.125 20 5 HIBDHO CN1CCC2(CC1)C[C@@H]([NH2+]CCc1c[nH]c3ccc([N+](=O)[O-])cc13)c1ccccc1O2 ZINC000562364562 945064557 /nfs/dbraw/zinc/06/45/57/945064557.db2.gz LCDFZEVTMNIBOK-JOCHJYFZSA-N 1 3 420.513 4.196 20 5 HIBDHO Cc1ccc([N+](=O)[O-])cc1[C@H](C)[NH2+]C[C@@H]1CN(Cc2ccccc2)CC12CCOCC2 ZINC000550882161 941378767 /nfs/dbraw/zinc/37/87/67/941378767.db2.gz IZVULVANSXMVAC-RBBKRZOGSA-N 1 3 423.557 4.483 20 5 HIBDHO CC(C)[N@H+](C)Cc1cccc(CNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000236668293 853909324 /nfs/dbraw/zinc/90/93/24/853909324.db2.gz RIUCXZPFASWWQY-UHFFFAOYSA-N 1 3 407.518 4.125 20 5 HIBDHO CC(C)[N@@H+](C)Cc1cccc(CNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000236668293 853909328 /nfs/dbraw/zinc/90/93/28/853909328.db2.gz RIUCXZPFASWWQY-UHFFFAOYSA-N 1 3 407.518 4.125 20 5 HIBDHO CCN1CCC[C@@H](C[NH2+]Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1 ZINC000236930884 853939134 /nfs/dbraw/zinc/93/91/34/853939134.db2.gz AMMXEFVFLPGMHJ-FQEVSTJZSA-N 1 3 413.518 4.004 20 5 HIBDHO CC[NH+](CC)Cc1ccc(CNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000236935348 853939153 /nfs/dbraw/zinc/93/91/53/853939153.db2.gz HEHXHNHPIIWWMN-UHFFFAOYSA-N 1 3 407.518 4.127 20 5 HIBDHO Cn1cc(CNCc2ccc(C[NH+]3CCCCC3)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000237775092 854094914 /nfs/dbraw/zinc/09/49/14/854094914.db2.gz ABBKWVLVHUDRJC-UHFFFAOYSA-N 1 3 419.529 4.271 20 5 HIBDHO CC1(C)C[C@H](NCc2ccccc2C[N@@H+]2CCC[C@@H]2CO)c2cc([N+](=O)[O-])ccc21 ZINC000433237738 859584095 /nfs/dbraw/zinc/58/40/95/859584095.db2.gz ZPPWTFJUTIYZHP-OFNKIYASSA-N 1 3 409.530 4.064 20 5 HIBDHO CC1(C)C[C@H](NCc2ccccc2C[N@H+]2CCC[C@@H]2CO)c2cc([N+](=O)[O-])ccc21 ZINC000433237738 859584103 /nfs/dbraw/zinc/58/41/03/859584103.db2.gz ZPPWTFJUTIYZHP-OFNKIYASSA-N 1 3 409.530 4.064 20 5 HIBDHO CC1(C)C[C@@H](NCc2ccccc2C[N@@H+]2CCC[C@@H]2CO)c2cc([N+](=O)[O-])ccc21 ZINC000433237736 859584275 /nfs/dbraw/zinc/58/42/75/859584275.db2.gz ZPPWTFJUTIYZHP-NFBKMPQASA-N 1 3 409.530 4.064 20 5 HIBDHO CC1(C)C[C@@H](NCc2ccccc2C[N@H+]2CCC[C@@H]2CO)c2cc([N+](=O)[O-])ccc21 ZINC000433237736 859584288 /nfs/dbraw/zinc/58/42/88/859584288.db2.gz ZPPWTFJUTIYZHP-NFBKMPQASA-N 1 3 409.530 4.064 20 5 HIBDHO CCN1CCN(CCC[NH2+][C@@H](C)c2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC000480765591 896129535 /nfs/dbraw/zinc/12/95/35/896129535.db2.gz APUJGTMUYOHSGH-KRWDZBQOSA-N 1 3 402.564 4.002 20 5 HIBDHO Cc1ccc([C@H](C)[NH2+]C[C@H]2CN(Cc3ccccc3)CC23CCOCC3)cc1[N+](=O)[O-] ZINC000551263051 941438717 /nfs/dbraw/zinc/43/87/17/941438717.db2.gz LDEUYFHGFZAXMW-REWPJTCUSA-N 1 3 423.557 4.483 20 5 HIBDHO C[C@H]1CN(CCCC[NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)C[C@H](C)O1 ZINC000237609573 854061399 /nfs/dbraw/zinc/06/13/99/854061399.db2.gz AMZFPHNQAQWTAD-IRXDYDNUSA-N 1 3 403.548 4.302 20 5 HIBDHO O=[N+]([O-])c1ccccc1-c1ccc(CNCc2ccccc2C[N@H+]2CC[C@H](O)C2)s1 ZINC000514247329 922587764 /nfs/dbraw/zinc/58/77/64/922587764.db2.gz YODSBHOGXBYSOD-IBGZPJMESA-N 1 3 423.538 4.180 20 5 HIBDHO O=[N+]([O-])c1ccccc1-c1ccc(CNCc2ccccc2C[N@@H+]2CC[C@H](O)C2)s1 ZINC000514247329 922587776 /nfs/dbraw/zinc/58/77/76/922587776.db2.gz YODSBHOGXBYSOD-IBGZPJMESA-N 1 3 423.538 4.180 20 5 HIBDHO O=[N+]([O-])c1ccc2[nH]cc(CC[NH2+][C@@H]3CC[C@@H]4CN(Cc5ccccc5)C[C@H]34)c2c1 ZINC000570005233 947069190 /nfs/dbraw/zinc/06/91/90/947069190.db2.gz OMDWKLJOFALFBQ-WNOPAQSVSA-N 1 3 404.514 4.119 20 5 HIBDHO O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]C[C@H]2CCN(C3CC3)C2)cc1 ZINC000238011324 854133900 /nfs/dbraw/zinc/13/39/00/854133900.db2.gz KLGSLBHQQAOZBP-GOSISDBHSA-N 1 3 417.513 4.021 20 5 HIBDHO O=[N+]([O-])c1ccccc1-c1ccc(C[NH2+]C2CCN([C@@H]3CCCC[C@H]3O)CC2)s1 ZINC000531758726 931185036 /nfs/dbraw/zinc/18/50/36/931185036.db2.gz FAFMLPQNMUXNLC-NHCUHLMSSA-N 1 3 415.559 4.181 20 5 HIBDHO CC[NH+](CC)CCOC1CCN(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000537622518 938337074 /nfs/dbraw/zinc/33/70/74/938337074.db2.gz BDLOVOFKXDILLP-UHFFFAOYSA-N 1 3 401.507 4.178 20 5 HIBDHO COc1cc(CNCCC2CC[NH+](C)CC2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000237144831 853972577 /nfs/dbraw/zinc/97/25/77/853972577.db2.gz CYERBXIEFBPPTJ-UHFFFAOYSA-N 1 3 413.518 4.004 20 5 HIBDHO C[C@@H]1CN(CCCC[NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)C[C@H](C)O1 ZINC000237609540 854061593 /nfs/dbraw/zinc/06/15/93/854061593.db2.gz AMZFPHNQAQWTAD-CALCHBBNSA-N 1 3 403.548 4.302 20 5 HIBDHO COc1cc(CNCC[C@@H]2C[C@@H](C)[N@H+](Cc3ccccc3)C2)c([N+](=O)[O-])cc1OC ZINC000513501730 921851131 /nfs/dbraw/zinc/85/11/31/921851131.db2.gz UYRIFTLNLCIZTA-IEBWSBKVSA-N 1 3 413.518 4.002 20 5 HIBDHO COc1cc(CNCC[C@@H]2C[C@@H](C)[N@@H+](Cc3ccccc3)C2)c([N+](=O)[O-])cc1OC ZINC000513501730 921851136 /nfs/dbraw/zinc/85/11/36/921851136.db2.gz UYRIFTLNLCIZTA-IEBWSBKVSA-N 1 3 413.518 4.002 20 5 HIBDHO O=[N+]([O-])c1ccc2[nH]cc(CC[NH2+][C@@H]3CC[C@@H]4CN(Cc5ccccc5)C[C@@H]34)c2c1 ZINC000570005235 947069777 /nfs/dbraw/zinc/06/97/77/947069777.db2.gz OMDWKLJOFALFBQ-ZFJSRUIDSA-N 1 3 404.514 4.119 20 5 HIBDHO Cn1cc(CNC[C@]2(C)CCC[N@@H+]2Cc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000494435560 905720691 /nfs/dbraw/zinc/72/06/91/905720691.db2.gz IWJYHWNZCKGULW-DEOSSOPVSA-N 1 3 419.529 4.140 20 5 HIBDHO Cn1cc(CNC[C@]2(C)CCC[N@H+]2Cc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000494435560 905720705 /nfs/dbraw/zinc/72/07/05/905720705.db2.gz IWJYHWNZCKGULW-DEOSSOPVSA-N 1 3 419.529 4.140 20 5 HIBDHO O=[N+]([O-])c1ccccc1-c1ccc(C[NH2+]C2CCN([C@H]3CCCC[C@H]3O)CC2)s1 ZINC000531758725 931185204 /nfs/dbraw/zinc/18/52/04/931185204.db2.gz FAFMLPQNMUXNLC-LEWJYISDSA-N 1 3 415.559 4.181 20 5 HIBDHO