smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000023699858 1070903085 /nfs/dbraw/zinc/90/30/85/1070903085.db2.gz OBSOBPVTPKNTSW-UHFFFAOYSA-N 1 0 439.494 -0.375 20 5 IBBDRO NC(=O)C1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000023699861 1070903114 /nfs/dbraw/zinc/90/31/14/1070903114.db2.gz FHSPRWOUUNFCMZ-UHFFFAOYSA-N 1 0 439.494 -0.375 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(NS(C)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000030675178 1072593648 /nfs/dbraw/zinc/59/36/48/1072593648.db2.gz ZADKRFSCBACUTO-UHFFFAOYSA-N 1 0 449.555 -0.047 20 5 IBBDRO CN(C)C(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000045355467 1072185479 /nfs/dbraw/zinc/18/54/79/1072185479.db2.gz SGJIVYCWLNAANT-UHFFFAOYSA-N 1 0 442.542 -0.355 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(NCCN2CCCS2(=O)=O)c([N+](=O)[O-])c1 ZINC000060874775 1072288693 /nfs/dbraw/zinc/28/86/93/1072288693.db2.gz ICUCOVVPVRBZCD-UHFFFAOYSA-N 1 0 435.528 -0.118 20 5 IBBDRO CNC(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000104861068 1071437145 /nfs/dbraw/zinc/43/71/45/1071437145.db2.gz KONKQRYBDRBUAB-UHFFFAOYSA-N 1 0 428.515 -0.697 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000105237413 1071444592 /nfs/dbraw/zinc/44/45/92/1071444592.db2.gz OIVXVEMMLABGPV-UHFFFAOYSA-N 1 0 435.528 -0.484 20 5 IBBDRO CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000105798494 1073996567 /nfs/dbraw/zinc/99/65/67/1073996567.db2.gz TWVWRQWDLNVHFD-UHFFFAOYSA-N 1 0 442.542 -0.307 20 5 IBBDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000410167655 1074501830 /nfs/dbraw/zinc/50/18/30/1074501830.db2.gz CBTDJMFDEFXJFE-UHFFFAOYSA-N 1 0 435.481 -0.118 20 5 IBBDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000410168576 1071265830 /nfs/dbraw/zinc/26/58/30/1071265830.db2.gz KLMQRRXVXMVUJE-UHFFFAOYSA-N 1 0 449.464 -0.431 20 5 IBBDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1 ZINC000410172425 1074502370 /nfs/dbraw/zinc/50/23/70/1074502370.db2.gz QJADCWWVRVZKJW-UHFFFAOYSA-N 1 0 442.494 -0.139 20 5 IBBDRO CNS(=O)(=O)C[C@H]1CCCN1c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000426907452 1072183576 /nfs/dbraw/zinc/18/35/76/1072183576.db2.gz RAKLLAVTKSGELL-CYBMUJFWSA-N 1 0 449.555 -0.047 20 5 IBBDRO CNS(=O)(=O)C[C@@H]1CCCN1c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000426907453 1072183693 /nfs/dbraw/zinc/18/36/93/1072183693.db2.gz RAKLLAVTKSGELL-ZDUSSCGKSA-N 1 0 449.555 -0.047 20 5 IBBDRO C[C@@H](O)C[N@@H+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@H](C)C1 ZINC000430425206 1070875051 /nfs/dbraw/zinc/87/50/51/1070875051.db2.gz LAZOHDSQDZESBD-CHWSQXEVSA-N 1 0 429.499 -0.042 20 5 IBBDRO C[C@H](O)C[N@@H+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@H](C)C1 ZINC000430425212 1070875456 /nfs/dbraw/zinc/87/54/56/1070875456.db2.gz LAZOHDSQDZESBD-OLZOCXBDSA-N 1 0 429.499 -0.042 20 5 IBBDRO C[C@@H](O)C[N@@H+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@@H](C)C1 ZINC000430425214 1070875271 /nfs/dbraw/zinc/87/52/71/1070875271.db2.gz LAZOHDSQDZESBD-QWHCGFSZSA-N 1 0 429.499 -0.042 20 5 IBBDRO C[C@H](O)C[N@@H+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@@H](C)C1 ZINC000430425216 1070874973 /nfs/dbraw/zinc/87/49/73/1070874973.db2.gz LAZOHDSQDZESBD-STQMWFEESA-N 1 0 429.499 -0.042 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(C)(C)C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000431804476 1071306083 /nfs/dbraw/zinc/30/60/83/1071306083.db2.gz JYYWETNULXWVCY-UHFFFAOYSA-N 1 0 442.542 -0.179 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(NC[C@@](C)(O)CN2CCOCC2)c([N+](=O)[O-])c1 ZINC000433387045 1071585144 /nfs/dbraw/zinc/58/51/44/1071585144.db2.gz PYUYWUFAFJTBMW-GOSISDBHSA-N 1 0 445.542 -0.070 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(NC[C@](C)(O)CN2CCOCC2)c([N+](=O)[O-])c1 ZINC000433387046 1071585226 /nfs/dbraw/zinc/58/52/26/1071585226.db2.gz PYUYWUFAFJTBMW-SFHVURJKSA-N 1 0 445.542 -0.070 20 5 IBBDRO CN(C[C@H](O)CN1CCOCC1)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000433779402 1071626329 /nfs/dbraw/zinc/62/63/29/1071626329.db2.gz JWCQBPUKPCNPBN-HNNXBMFYSA-N 1 0 445.542 -0.436 20 5 IBBDRO CN(C[C@@H](O)CN1CCOCC1)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000433779403 1071626312 /nfs/dbraw/zinc/62/63/12/1071626312.db2.gz JWCQBPUKPCNPBN-OAHLLOKOSA-N 1 0 445.542 -0.436 20 5 IBBDRO CC[C@H](CO)[NH+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000434919985 1071823857 /nfs/dbraw/zinc/82/38/57/1071823857.db2.gz COMHFHSZNBONDI-CYBMUJFWSA-N 1 0 429.499 -0.041 20 5 IBBDRO CC[C@@H](CO)[NH+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000434919987 1071823930 /nfs/dbraw/zinc/82/39/30/1071823930.db2.gz COMHFHSZNBONDI-ZDUSSCGKSA-N 1 0 429.499 -0.041 20 5 IBBDRO COC[C@@](C)(CCO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000438480575 1072012386 /nfs/dbraw/zinc/01/23/86/1072012386.db2.gz SRNBZUIQDLGVQJ-GOSISDBHSA-N 1 0 444.510 -0.195 20 5 IBBDRO COC[C@](C)(CCO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000438480576 1072012164 /nfs/dbraw/zinc/01/21/64/1072012164.db2.gz SRNBZUIQDLGVQJ-SFHVURJKSA-N 1 0 444.510 -0.195 20 5 IBBDRO COC[C@@](C)(CCO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000438485270 1072258238 /nfs/dbraw/zinc/25/82/38/1072258238.db2.gz LIFUCSIVWFPULP-GOSISDBHSA-N 1 0 444.510 -0.195 20 5 IBBDRO COC[C@](C)(CCO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000438485271 1072258096 /nfs/dbraw/zinc/25/80/96/1072258096.db2.gz LIFUCSIVWFPULP-SFHVURJKSA-N 1 0 444.510 -0.195 20 5 IBBDRO O=C(NCC[N@@H+]1CCCOCC1)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000438674944 1072020243 /nfs/dbraw/zinc/02/02/43/1072020243.db2.gz PUMDLCOGUBBNTR-HOCLYGCPSA-N 1 0 442.494 -0.443 20 5 IBBDRO O=C(NCC[N@@H+]1CCCOCC1)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000438674947 1072020203 /nfs/dbraw/zinc/02/02/03/1072020203.db2.gz PUMDLCOGUBBNTR-ZBFHGGJFSA-N 1 0 442.494 -0.443 20 5 IBBDRO C[NH+](C)CCn1ccc(NC(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000438705962 1072022462 /nfs/dbraw/zinc/02/24/62/1072022462.db2.gz YELAZYZQGCXALU-UHFFFAOYSA-N 1 0 425.471 0.453 20 5 IBBDRO C[NH+](C)CCn1ccc(NC(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000438708054 1072022518 /nfs/dbraw/zinc/02/25/18/1072022518.db2.gz KSCSEVDCCFYALP-UHFFFAOYSA-N 1 0 425.471 0.453 20 5 IBBDRO C[NH+](C)CCn1ccc(NC(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000438713476 1072022987 /nfs/dbraw/zinc/02/29/87/1072022987.db2.gz ROYUGUVOUFRHBN-UHFFFAOYSA-N 1 0 425.471 0.453 20 5 IBBDRO C[C@@H]1CCNC(=O)[C@@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000441356949 1072268855 /nfs/dbraw/zinc/26/88/55/1072268855.db2.gz RXIOVXZMKCMHOH-CXAGYDPISA-N 1 0 439.494 -0.458 20 5 IBBDRO C[C@@H]1CCNC(=O)[C@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000441356955 1072269010 /nfs/dbraw/zinc/26/90/10/1072269010.db2.gz RXIOVXZMKCMHOH-DYVFJYSZSA-N 1 0 439.494 -0.458 20 5 IBBDRO C[C@H]1CCNC(=O)[C@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000441356957 1072268965 /nfs/dbraw/zinc/26/89/65/1072268965.db2.gz RXIOVXZMKCMHOH-GUYCJALGSA-N 1 0 439.494 -0.458 20 5 IBBDRO C[C@H]1CCNC(=O)[C@@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000441356960 1072268921 /nfs/dbraw/zinc/26/89/21/1072268921.db2.gz RXIOVXZMKCMHOH-SUMWQHHRSA-N 1 0 439.494 -0.458 20 5 IBBDRO C[C@@H]1CCNC(=O)[C@@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000441369885 1072271410 /nfs/dbraw/zinc/27/14/10/1072271410.db2.gz GBCRNVZAWQGALV-CXAGYDPISA-N 1 0 439.494 -0.458 20 5 IBBDRO C[C@@H]1CCNC(=O)[C@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000441369886 1072271301 /nfs/dbraw/zinc/27/13/01/1072271301.db2.gz GBCRNVZAWQGALV-DYVFJYSZSA-N 1 0 439.494 -0.458 20 5 IBBDRO C[C@H]1CCNC(=O)[C@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000441369887 1072271506 /nfs/dbraw/zinc/27/15/06/1072271506.db2.gz GBCRNVZAWQGALV-GUYCJALGSA-N 1 0 439.494 -0.458 20 5 IBBDRO C[C@H]1CCNC(=O)[C@@H]1[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000441369888 1072271451 /nfs/dbraw/zinc/27/14/51/1072271451.db2.gz GBCRNVZAWQGALV-SUMWQHHRSA-N 1 0 439.494 -0.458 20 5 IBBDRO C[C@H](CO)[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C[C@H](C)O ZINC000443310816 1072486954 /nfs/dbraw/zinc/48/69/54/1072486954.db2.gz QHUJSLODFOBYRZ-CABCVRRESA-N 1 0 444.510 -0.509 20 5 IBBDRO C[C@H](O)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H](C)CO ZINC000443310818 1072487373 /nfs/dbraw/zinc/48/73/73/1072487373.db2.gz QHUJSLODFOBYRZ-GJZGRUSLSA-N 1 0 444.510 -0.509 20 5 IBBDRO C[C@@H](O)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@H](C)CO ZINC000443310819 1072486143 /nfs/dbraw/zinc/48/61/43/1072486143.db2.gz QHUJSLODFOBYRZ-HUUCEWRRSA-N 1 0 444.510 -0.509 20 5 IBBDRO C[C@@H](O)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H](C)CO ZINC000443310821 1072486817 /nfs/dbraw/zinc/48/68/17/1072486817.db2.gz QHUJSLODFOBYRZ-LSDHHAIUSA-N 1 0 444.510 -0.509 20 5 IBBDRO C[C@H](CO)[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C[C@H](C)O ZINC000443346186 1072502244 /nfs/dbraw/zinc/50/22/44/1072502244.db2.gz MGNZEUIROWMYFV-CABCVRRESA-N 1 0 444.510 -0.509 20 5 IBBDRO C[C@H](O)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H](C)CO ZINC000443346189 1072503146 /nfs/dbraw/zinc/50/31/46/1072503146.db2.gz MGNZEUIROWMYFV-GJZGRUSLSA-N 1 0 444.510 -0.509 20 5 IBBDRO C[C@@H](O)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@H](C)CO ZINC000443346190 1072503543 /nfs/dbraw/zinc/50/35/43/1072503543.db2.gz MGNZEUIROWMYFV-HUUCEWRRSA-N 1 0 444.510 -0.509 20 5 IBBDRO C[C@@H](O)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H](C)CO ZINC000443346191 1072502665 /nfs/dbraw/zinc/50/26/65/1072502665.db2.gz MGNZEUIROWMYFV-LSDHHAIUSA-N 1 0 444.510 -0.509 20 5 IBBDRO C[NH+](C)C[C@](C)(O)CNc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] ZINC000443711868 1072569111 /nfs/dbraw/zinc/56/91/11/1072569111.db2.gz RXBIBNZCIWZQBG-GOSISDBHSA-N 1 0 445.542 -0.070 20 5 IBBDRO C[NH+](C)C[C@@](C)(O)CNc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] ZINC000443711869 1072569315 /nfs/dbraw/zinc/56/93/15/1072569315.db2.gz RXBIBNZCIWZQBG-SFHVURJKSA-N 1 0 445.542 -0.070 20 5 IBBDRO COCCC[N@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000446061860 1072717666 /nfs/dbraw/zinc/71/76/66/1072717666.db2.gz MBXIKTKUHYHQAU-UHFFFAOYSA-N 1 0 444.510 -0.242 20 5 IBBDRO COCCC[N@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000446078505 1072718073 /nfs/dbraw/zinc/71/80/73/1072718073.db2.gz HNPPNHJCLDGGOJ-UHFFFAOYSA-N 1 0 444.510 -0.242 20 5 IBBDRO C[NH+](C)CCn1ccc(NC(=O)C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000446747375 1072744827 /nfs/dbraw/zinc/74/48/27/1072744827.db2.gz CXVKHHVXTAXQFM-UHFFFAOYSA-N 1 0 443.464 0.276 20 5 IBBDRO O=C(C[NH2+][C@@H](CO)[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000447906622 1072796034 /nfs/dbraw/zinc/79/60/34/1072796034.db2.gz XTPXIDMKXWRQPZ-DLBZAZTESA-N 1 0 442.494 -0.443 20 5 IBBDRO O=C(C[NH2+][C@H](CO)[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000447906623 1072795984 /nfs/dbraw/zinc/79/59/84/1072795984.db2.gz XTPXIDMKXWRQPZ-IAGOWNOFSA-N 1 0 442.494 -0.443 20 5 IBBDRO O=C(C[NH2+][C@@H](CO)[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000447906624 1072795452 /nfs/dbraw/zinc/79/54/52/1072795452.db2.gz XTPXIDMKXWRQPZ-IRXDYDNUSA-N 1 0 442.494 -0.443 20 5 IBBDRO O=C(C[NH2+][C@H](CO)[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000447906625 1072796130 /nfs/dbraw/zinc/79/61/30/1072796130.db2.gz XTPXIDMKXWRQPZ-SJORKVTESA-N 1 0 442.494 -0.443 20 5 IBBDRO O=C(C[NH2+][C@@H](CO)[C@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000447913432 1072796699 /nfs/dbraw/zinc/79/66/99/1072796699.db2.gz IPCXONAAAIMHNN-DLBZAZTESA-N 1 0 442.494 -0.443 20 5 IBBDRO O=C(C[NH2+][C@H](CO)[C@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000447913433 1072796668 /nfs/dbraw/zinc/79/66/68/1072796668.db2.gz IPCXONAAAIMHNN-IAGOWNOFSA-N 1 0 442.494 -0.443 20 5 IBBDRO O=C(C[NH2+][C@@H](CO)[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000447913434 1072796744 /nfs/dbraw/zinc/79/67/44/1072796744.db2.gz IPCXONAAAIMHNN-IRXDYDNUSA-N 1 0 442.494 -0.443 20 5 IBBDRO O=C(C[NH2+][C@H](CO)[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000447913435 1072796650 /nfs/dbraw/zinc/79/66/50/1072796650.db2.gz IPCXONAAAIMHNN-SJORKVTESA-N 1 0 442.494 -0.443 20 5 IBBDRO C[NH+](C)CCn1ccc(NC(=O)C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)n1 ZINC000448500792 1072820450 /nfs/dbraw/zinc/82/04/50/1072820450.db2.gz HBJCVDZBXUTNCE-UHFFFAOYSA-N 1 0 449.493 0.338 20 5 IBBDRO C[NH+](C)CCN1C[C@H](C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC000461978792 1073176024 /nfs/dbraw/zinc/17/60/24/1073176024.db2.gz VDDXUHZEVRBABZ-CYBMUJFWSA-N 1 0 427.483 -0.601 20 5 IBBDRO C[NH+](C)CCN1C[C@@H](C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC000461978793 1073176162 /nfs/dbraw/zinc/17/61/62/1073176162.db2.gz VDDXUHZEVRBABZ-ZDUSSCGKSA-N 1 0 427.483 -0.601 20 5 IBBDRO O=[N+]([O-])c1ccc(S(=O)(=O)NCCNS(=O)(=O)CCCN2CCOCC2)cc1 ZINC000463346072 1072503585 /nfs/dbraw/zinc/50/35/85/1072503585.db2.gz RCAKXXNQBOUIOI-UHFFFAOYSA-N 1 0 436.512 -0.485 20 5 IBBDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21 ZINC000466536597 1073224133 /nfs/dbraw/zinc/22/41/33/1073224133.db2.gz PSZGLFHPFAGPKT-UHFFFAOYSA-N 1 0 435.437 -0.248 20 5 IBBDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000466537700 1073224157 /nfs/dbraw/zinc/22/41/57/1073224157.db2.gz AWWHWVGBGLIWLY-UHFFFAOYSA-N 1 0 447.448 -0.560 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(CS(N)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000467007831 1074513915 /nfs/dbraw/zinc/51/39/15/1074513915.db2.gz SWOCDTUOMQIPKT-UHFFFAOYSA-N 1 0 449.555 -0.060 20 5 IBBDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000467700962 1074546277 /nfs/dbraw/zinc/54/62/77/1074546277.db2.gz PKTJCUWESOXYDV-HNNXBMFYSA-N 1 0 435.481 -0.038 20 5 IBBDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)[C@@H](C)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000467700963 1074546447 /nfs/dbraw/zinc/54/64/47/1074546447.db2.gz PKTJCUWESOXYDV-OAHLLOKOSA-N 1 0 435.481 -0.038 20 5 IBBDRO C[NH+](C)CCN1C[C@H](C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O ZINC000468046270 1074558647 /nfs/dbraw/zinc/55/86/47/1074558647.db2.gz BUWDYWUDHQKLCG-CYBMUJFWSA-N 1 0 427.483 -0.601 20 5 IBBDRO C[NH+](C)CCN1C[C@@H](C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O ZINC000468046271 1074558382 /nfs/dbraw/zinc/55/83/82/1074558382.db2.gz BUWDYWUDHQKLCG-ZDUSSCGKSA-N 1 0 427.483 -0.601 20 5 IBBDRO C[NH+](C)CCN1C[C@H](C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1=O ZINC000468284729 1074565735 /nfs/dbraw/zinc/56/57/35/1074565735.db2.gz FTOUGYGBQQKWMO-CYBMUJFWSA-N 1 0 441.510 -0.064 20 5 IBBDRO C[NH+](C)CCN1C[C@@H](C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1=O ZINC000468284730 1074565797 /nfs/dbraw/zinc/56/57/97/1074565797.db2.gz FTOUGYGBQQKWMO-ZDUSSCGKSA-N 1 0 441.510 -0.064 20 5 IBBDRO Cc1c(C(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000469017010 1074596672 /nfs/dbraw/zinc/59/66/72/1074596672.db2.gz QSZVGWKLIPEESW-UHFFFAOYSA-N 1 0 439.494 -0.069 20 5 IBBDRO C[NH+](C)CCN1C[C@H](C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1=O ZINC000469903117 1074633206 /nfs/dbraw/zinc/63/32/06/1074633206.db2.gz ZDRMLTOUNVSFSR-CYBMUJFWSA-N 1 0 427.483 -0.601 20 5 IBBDRO C[NH+](C)CCN1C[C@@H](C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1=O ZINC000469903118 1074633085 /nfs/dbraw/zinc/63/30/85/1074633085.db2.gz ZDRMLTOUNVSFSR-ZDUSSCGKSA-N 1 0 427.483 -0.601 20 5 IBBDRO C[C@H](CO)[N@@H+]1CCCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000470057299 1074640526 /nfs/dbraw/zinc/64/05/26/1074640526.db2.gz PKSPTNWXRJUFSP-CYBMUJFWSA-N 1 0 429.499 -0.041 20 5 IBBDRO C[C@@H](CO)[N@@H+]1CCCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000470057300 1074640449 /nfs/dbraw/zinc/64/04/49/1074640449.db2.gz PKSPTNWXRJUFSP-ZDUSSCGKSA-N 1 0 429.499 -0.041 20 5 IBBDRO CC(C)(C)[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(N)=O ZINC000470964948 1074669400 /nfs/dbraw/zinc/66/94/00/1074669400.db2.gz CGGNPTZIWMBFJC-MRXNPFEDSA-N 1 0 441.510 -0.083 20 5 IBBDRO CC(C)(C)[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C(N)=O ZINC000470972636 1074669552 /nfs/dbraw/zinc/66/95/52/1074669552.db2.gz YPSXXXRCEWFDEQ-MRXNPFEDSA-N 1 0 441.510 -0.083 20 5 IBBDRO CC(C)(O)C[NH+]1CCN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000471176378 1070822743 /nfs/dbraw/zinc/82/27/43/1070822743.db2.gz GFRNHGHYLVLSRR-UHFFFAOYSA-N 1 0 429.499 -0.029 20 5 IBBDRO CC(C)(O)C[NH+]1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000471183352 1070825293 /nfs/dbraw/zinc/82/52/93/1070825293.db2.gz XCRGUWBREBGZTH-UHFFFAOYSA-N 1 0 429.499 -0.029 20 5 IBBDRO CC(C)(O)C[NH+]1CCN(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000471551067 1070920293 /nfs/dbraw/zinc/92/02/93/1070920293.db2.gz KYPZENYMVKDCNL-UHFFFAOYSA-N 1 0 429.499 -0.029 20 5 IBBDRO CC[C@](C)([NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C(N)=O ZINC000472590031 1071313900 /nfs/dbraw/zinc/31/39/00/1071313900.db2.gz DHAGBRRMGBBNBC-KRWDZBQOSA-N 1 0 427.483 -0.329 20 5 IBBDRO CC[C@@](C)([NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C(N)=O ZINC000472590038 1071313761 /nfs/dbraw/zinc/31/37/61/1071313761.db2.gz DHAGBRRMGBBNBC-QGZVFWFLSA-N 1 0 427.483 -0.329 20 5 IBBDRO CC[C@](C)([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(N)=O ZINC000472592449 1071313856 /nfs/dbraw/zinc/31/38/56/1071313856.db2.gz MVIOBKBPGMYTDD-KRWDZBQOSA-N 1 0 427.483 -0.329 20 5 IBBDRO CC[C@@](C)([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(N)=O ZINC000472592450 1071314014 /nfs/dbraw/zinc/31/40/14/1071314014.db2.gz MVIOBKBPGMYTDD-QGZVFWFLSA-N 1 0 427.483 -0.329 20 5 IBBDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000477645625 1073113580 /nfs/dbraw/zinc/11/35/80/1073113580.db2.gz PDROIWUGDNULHH-HNNXBMFYSA-N 1 0 440.526 -0.144 20 5 IBBDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000477645627 1073113672 /nfs/dbraw/zinc/11/36/72/1073113672.db2.gz PDROIWUGDNULHH-OAHLLOKOSA-N 1 0 440.526 -0.144 20 5 IBBDRO CNC(=O)[C@@H](C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000478016995 1073198980 /nfs/dbraw/zinc/19/89/80/1073198980.db2.gz NIWYUZDQJUGCBZ-AWEZNQCLSA-N 1 0 441.510 -0.258 20 5 IBBDRO CNC(=O)[C@H](C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000478016996 1073199057 /nfs/dbraw/zinc/19/90/57/1073199057.db2.gz NIWYUZDQJUGCBZ-CQSZACIVSA-N 1 0 441.510 -0.258 20 5 IBBDRO CNC(=O)[C@@H](C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000478022291 1073198854 /nfs/dbraw/zinc/19/88/54/1073198854.db2.gz HTJKLCPOBHEUMG-AWEZNQCLSA-N 1 0 441.510 -0.258 20 5 IBBDRO CNC(=O)[C@H](C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000478022292 1071049312 /nfs/dbraw/zinc/04/93/12/1071049312.db2.gz HTJKLCPOBHEUMG-CQSZACIVSA-N 1 0 441.510 -0.258 20 5 IBBDRO Cc1cc(OCC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)ccc1[N+](=O)[O-] ZINC000481001880 1073357165 /nfs/dbraw/zinc/35/71/65/1073357165.db2.gz DQKAJCQDXYXTQT-UHFFFAOYSA-N 1 0 441.510 -0.082 20 5 IBBDRO C[C@@]1(C(N)=O)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000483282265 1073443667 /nfs/dbraw/zinc/44/36/67/1073443667.db2.gz AVPZOGCPANJVDR-GOSISDBHSA-N 1 0 439.494 -0.375 20 5 IBBDRO C[C@]1(C(N)=O)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000483282266 1073443844 /nfs/dbraw/zinc/44/38/44/1073443844.db2.gz AVPZOGCPANJVDR-SFHVURJKSA-N 1 0 439.494 -0.375 20 5 IBBDRO C[C@@]1(C(N)=O)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000483282371 1073443954 /nfs/dbraw/zinc/44/39/54/1073443954.db2.gz VWLOIGBQZPSLCP-GOSISDBHSA-N 1 0 439.494 -0.375 20 5 IBBDRO C[C@]1(C(N)=O)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000483282372 1073443743 /nfs/dbraw/zinc/44/37/43/1073443743.db2.gz VWLOIGBQZPSLCP-SFHVURJKSA-N 1 0 439.494 -0.375 20 5 IBBDRO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000483932609 1073462794 /nfs/dbraw/zinc/46/27/94/1073462794.db2.gz MNFKRDYYLRZMQR-HNNXBMFYSA-N 1 0 429.433 -0.044 20 5 IBBDRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000483932625 1073462833 /nfs/dbraw/zinc/46/28/33/1073462833.db2.gz MNFKRDYYLRZMQR-OAHLLOKOSA-N 1 0 429.433 -0.044 20 5 IBBDRO Cc1c(C(=O)N2CCN(C(=O)[C@@H]3CCC[N@H+]3C)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000484087553 1073469190 /nfs/dbraw/zinc/46/91/90/1073469190.db2.gz QZWMUUDHVPNQSC-HNNXBMFYSA-N 1 0 439.494 -0.071 20 5 IBBDRO Cc1c(C(=O)N2CCN(C(=O)[C@H]3CCC[N@H+]3C)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000484087558 1073469170 /nfs/dbraw/zinc/46/91/70/1073469170.db2.gz QZWMUUDHVPNQSC-OAHLLOKOSA-N 1 0 439.494 -0.071 20 5 IBBDRO C[C@@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C[C@H]1CO ZINC000484687608 1073497848 /nfs/dbraw/zinc/49/78/48/1073497848.db2.gz CZUZBKYSYOBKCN-CABCVRRESA-N 1 0 426.495 -0.012 20 5 IBBDRO C[C@@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C[C@H]1CO ZINC000484715501 1073497801 /nfs/dbraw/zinc/49/78/01/1073497801.db2.gz PRXVJSKVPGAEJC-CABCVRRESA-N 1 0 426.495 -0.012 20 5 IBBDRO C[C@H](O)C[N@@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000485290811 1073521139 /nfs/dbraw/zinc/52/11/39/1073521139.db2.gz SHXMNILOKKEESD-KBPBESRZSA-N 1 0 429.499 -0.030 20 5 IBBDRO C[C@H](O)C[N@@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)C1 ZINC000485290812 1073520845 /nfs/dbraw/zinc/52/08/45/1073520845.db2.gz SHXMNILOKKEESD-KGLIPLIRSA-N 1 0 429.499 -0.030 20 5 IBBDRO C[C@@H](O)C[N@@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000485290814 1073521021 /nfs/dbraw/zinc/52/10/21/1073521021.db2.gz SHXMNILOKKEESD-UONOGXRCSA-N 1 0 429.499 -0.030 20 5 IBBDRO C[C@@H](O)C[N@@H+]1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)C1 ZINC000485290815 1073521099 /nfs/dbraw/zinc/52/10/99/1073521099.db2.gz SHXMNILOKKEESD-ZIAGYGMSSA-N 1 0 429.499 -0.030 20 5 IBBDRO C[N@H+](CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CC1 ZINC000485450502 1073526595 /nfs/dbraw/zinc/52/65/95/1073526595.db2.gz IHNRORDMXUYWSL-UHFFFAOYSA-N 1 0 439.494 -0.362 20 5 IBBDRO C[N@H+](CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C1CC1 ZINC000485483537 1073527555 /nfs/dbraw/zinc/52/75/55/1073527555.db2.gz WFTJDPGQQPWPOY-UHFFFAOYSA-N 1 0 439.494 -0.362 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(NCCCN2CCNC(=O)C2)c([N+](=O)[O-])c1 ZINC000485991121 1073539715 /nfs/dbraw/zinc/53/97/15/1073539715.db2.gz BVNDMONEUKHTMT-UHFFFAOYSA-N 1 0 428.515 -0.332 20 5 IBBDRO COC(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000486430125 1073548214 /nfs/dbraw/zinc/54/82/14/1073548214.db2.gz OBAUJBXQXNBXMQ-UHFFFAOYSA-N 1 0 429.499 -0.270 20 5 IBBDRO C[C@H](O)C[N@@H+]1CCN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C)C1 ZINC000487151511 1073566768 /nfs/dbraw/zinc/56/67/68/1073566768.db2.gz DAQPZFBMRUWKMP-KBPBESRZSA-N 1 0 429.499 -0.030 20 5 IBBDRO C[C@H](O)C[N@@H+]1CCN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)[C@H](C)C1 ZINC000487151512 1073567000 /nfs/dbraw/zinc/56/70/00/1073567000.db2.gz DAQPZFBMRUWKMP-KGLIPLIRSA-N 1 0 429.499 -0.030 20 5 IBBDRO C[C@@H](O)C[N@@H+]1CCN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C)C1 ZINC000487151516 1073566974 /nfs/dbraw/zinc/56/69/74/1073566974.db2.gz DAQPZFBMRUWKMP-UONOGXRCSA-N 1 0 429.499 -0.030 20 5 IBBDRO C[C@@H](O)C[N@@H+]1CCN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)[C@H](C)C1 ZINC000487151518 1073566671 /nfs/dbraw/zinc/56/66/71/1073566671.db2.gz DAQPZFBMRUWKMP-ZIAGYGMSSA-N 1 0 429.499 -0.030 20 5 IBBDRO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000487623321 1073572485 /nfs/dbraw/zinc/57/24/85/1073572485.db2.gz RDUKTBCNRPFKOO-UHFFFAOYSA-N 1 0 429.433 -0.043 20 5 IBBDRO O=C(CN1CCN(C(=O)C[NH+]2CCC(n3ccc([N+](=O)[O-])n3)CC2)CC1)N1CCOCC1 ZINC000488773261 1073593207 /nfs/dbraw/zinc/59/32/07/1073593207.db2.gz VZXVIKDELBCHSY-UHFFFAOYSA-N 1 0 449.512 -0.569 20 5 IBBDRO CNC(=O)[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C(C)C ZINC000489249496 1073605989 /nfs/dbraw/zinc/60/59/89/1073605989.db2.gz HOKWPMWNTCIRHL-KRWDZBQOSA-N 1 0 441.510 -0.212 20 5 IBBDRO CNC(=O)[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(C)C ZINC000489270503 1073608295 /nfs/dbraw/zinc/60/82/95/1073608295.db2.gz QUEKJCGGUIVWSN-KRWDZBQOSA-N 1 0 441.510 -0.212 20 5 IBBDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)cn1 ZINC000491582050 1072586375 /nfs/dbraw/zinc/58/63/75/1072586375.db2.gz SXFWTEVDXCSZET-UHFFFAOYSA-N 1 0 443.464 -0.008 20 5 IBBDRO C[C@H](O)C(=O)N1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000497534821 1072769621 /nfs/dbraw/zinc/76/96/21/1072769621.db2.gz RKRFMFSHUVHNMA-AWEZNQCLSA-N 1 0 443.526 -0.146 20 5 IBBDRO C[C@@H](O)C(=O)N1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000497534824 1072769493 /nfs/dbraw/zinc/76/94/93/1072769493.db2.gz RKRFMFSHUVHNMA-CQSZACIVSA-N 1 0 443.526 -0.146 20 5 IBBDRO C[C@@H](O)C(=O)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000497554606 1072770509 /nfs/dbraw/zinc/77/05/09/1072770509.db2.gz GVWZOBCDUQQXBB-CYBMUJFWSA-N 1 0 429.499 -0.536 20 5 IBBDRO C[C@H](O)C(=O)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000497554607 1072770472 /nfs/dbraw/zinc/77/04/72/1072770472.db2.gz 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/nfs/dbraw/zinc/72/22/44/1071722244.db2.gz GAJLQXFLXHSZEM-UHFFFAOYSA-N 1 0 444.510 -0.242 20 5 IBBDRO CC[N@H+](CCOCCO)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000503437407 1071722882 /nfs/dbraw/zinc/72/28/82/1071722882.db2.gz MCRHYLFYVSCDHJ-UHFFFAOYSA-N 1 0 444.510 -0.242 20 5 IBBDRO COCCN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1=O ZINC000508336852 1072361693 /nfs/dbraw/zinc/36/16/93/1072361693.db2.gz AMHNYIKIZPGMBL-UHFFFAOYSA-N 1 0 429.499 -0.270 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(NC[C@@H]2CS(=O)(=O)CCO2)c([N+](=O)[O-])c1 ZINC000508342701 1072362321 /nfs/dbraw/zinc/36/23/21/1072362321.db2.gz VMJTURLJMGURFA-GFCCVEGCSA-N 1 0 436.512 -0.340 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(NC[C@H]2CS(=O)(=O)CCO2)c([N+](=O)[O-])c1 ZINC000508342706 1072362164 /nfs/dbraw/zinc/36/21/64/1072362164.db2.gz VMJTURLJMGURFA-LBPRGKRZSA-N 1 0 436.512 -0.340 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N[C@H]2CCCN(CCO)C2=O)c([N+](=O)[O-])c1 ZINC000509622886 1072520055 /nfs/dbraw/zinc/52/00/55/1072520055.db2.gz XIMJAWWMDBKQLK-HNNXBMFYSA-N 1 0 429.499 -0.170 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N[C@@H]2CCCN(CCO)C2=O)c([N+](=O)[O-])c1 ZINC000509622889 1072520122 /nfs/dbraw/zinc/52/01/22/1072520122.db2.gz XIMJAWWMDBKQLK-OAHLLOKOSA-N 1 0 429.499 -0.170 20 5 IBBDRO NC(=O)[C@@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510454939 1070992197 /nfs/dbraw/zinc/99/21/97/1070992197.db2.gz KCMDGJOWORENEM-INIZCTEOSA-N 1 0 439.494 -0.233 20 5 IBBDRO CNC(=O)CCC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510766973 1071025744 /nfs/dbraw/zinc/02/57/44/1071025744.db2.gz VJODHONLGQEEAA-UHFFFAOYSA-N 1 0 441.510 -0.114 20 5 IBBDRO CNC(=O)CCC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000510802029 1071027094 /nfs/dbraw/zinc/02/70/94/1071027094.db2.gz BWZAKUJNAXQDAP-UHFFFAOYSA-N 1 0 441.510 -0.114 20 5 IBBDRO C[C@H](CNC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])N1CC[NH+](C)CC1 ZINC000511040514 1071060563 /nfs/dbraw/zinc/06/05/63/1071060563.db2.gz QNGQACQVPVEMIY-CYBMUJFWSA-N 1 0 428.515 -0.204 20 5 IBBDRO C[C@@H](CNC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])N1CC[NH+](C)CC1 ZINC000511040515 1071060604 /nfs/dbraw/zinc/06/06/04/1071060604.db2.gz QNGQACQVPVEMIY-ZDUSSCGKSA-N 1 0 428.515 -0.204 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(S(N)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000513650310 1071640897 /nfs/dbraw/zinc/64/08/97/1071640897.db2.gz LVZRLFZHTYGQSX-UHFFFAOYSA-N 1 0 435.528 -0.308 20 5 IBBDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000514065576 1071784784 /nfs/dbraw/zinc/78/47/84/1071784784.db2.gz ZBCYCBVGOIHNJN-UHFFFAOYSA-N 1 0 442.494 -0.139 20 5 IBBDRO C[NH+]1CCC(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000514441362 1071821965 /nfs/dbraw/zinc/82/19/65/1071821965.db2.gz PAVHKPBKKGTCJB-UHFFFAOYSA-N 1 0 439.494 -0.362 20 5 IBBDRO C[NH+](C)CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000515544969 1071895191 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/nfs/dbraw/zinc/00/07/02/1072000702.db2.gz XPZWBHZGZADNCA-HNNXBMFYSA-N 1 0 439.494 -0.024 20 5 IBBDRO Cc1c(C(=O)NC2CC[NH+]([C@@H]3CCN(C)C3=O)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000517626116 1072000634 /nfs/dbraw/zinc/00/06/34/1072000634.db2.gz XPZWBHZGZADNCA-OAHLLOKOSA-N 1 0 439.494 -0.024 20 5 IBBDRO C[C@H](CN1CC[NH+](C)CC1)NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000518550211 1072068058 /nfs/dbraw/zinc/06/80/58/1072068058.db2.gz PBLLGIAUZNDGPK-CYBMUJFWSA-N 1 0 428.515 -0.204 20 5 IBBDRO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000518550212 1072068024 /nfs/dbraw/zinc/06/80/24/1072068024.db2.gz PBLLGIAUZNDGPK-ZDUSSCGKSA-N 1 0 428.515 -0.204 20 5 IBBDRO [NH3+][C@@H]1C[C@@H]2CN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000521646218 1072456118 /nfs/dbraw/zinc/45/61/18/1072456118.db2.gz RJHPMHHDBMWJQJ-BMFZPTHFSA-N 1 0 437.478 -0.482 20 5 IBBDRO [NH3+][C@@H]1C[C@@H]2CN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000521646221 1072456084 /nfs/dbraw/zinc/45/60/84/1072456084.db2.gz RJHPMHHDBMWJQJ-FVQBIDKESA-N 1 0 437.478 -0.482 20 5 IBBDRO [NH3+][C@@H]1C[C@H]2CN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000521646222 1072456103 /nfs/dbraw/zinc/45/61/03/1072456103.db2.gz RJHPMHHDBMWJQJ-IMJJTQAJSA-N 1 0 437.478 -0.482 20 5 IBBDRO [NH3+][C@@H]1C[C@H]2CN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000521646225 1072456017 /nfs/dbraw/zinc/45/60/17/1072456017.db2.gz RJHPMHHDBMWJQJ-NUEKZKHPSA-N 1 0 437.478 -0.482 20 5 IBBDRO CC(=O)N1CCN(c2ccc(C(=O)N3CCN4C(=O)[C@@H]([NH3+])C[C@@H]4C3)cc2[N+](=O)[O-])CC1 ZINC000521900556 1072473529 /nfs/dbraw/zinc/47/35/29/1072473529.db2.gz QKOAIOQGHPNPMZ-CVEARBPZSA-N 1 0 430.465 -0.353 20 5 IBBDRO CC(=O)N1CCN(c2ccc(C(=O)N3CCN4C(=O)[C@@H]([NH3+])C[C@H]4C3)cc2[N+](=O)[O-])CC1 ZINC000521900557 1072473432 /nfs/dbraw/zinc/47/34/32/1072473432.db2.gz QKOAIOQGHPNPMZ-HOTGVXAUSA-N 1 0 430.465 -0.353 20 5 IBBDRO CC(=O)N1CCN(c2ccc(C(=O)N3CCN4C(=O)[C@H]([NH3+])C[C@@H]4C3)cc2[N+](=O)[O-])CC1 ZINC000521900558 1072473488 /nfs/dbraw/zinc/47/34/88/1072473488.db2.gz QKOAIOQGHPNPMZ-HZPDHXFCSA-N 1 0 430.465 -0.353 20 5 IBBDRO CC(=O)N1CCN(c2ccc(C(=O)N3CCN4C(=O)[C@H]([NH3+])C[C@H]4C3)cc2[N+](=O)[O-])CC1 ZINC000521900559 1072474016 /nfs/dbraw/zinc/47/40/16/1072474016.db2.gz QKOAIOQGHPNPMZ-JKSUJKDBSA-N 1 0 430.465 -0.353 20 5 IBBDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000523578624 1072664512 /nfs/dbraw/zinc/66/45/12/1072664512.db2.gz XLAOYPNWTJLIMS-CYBMUJFWSA-N 1 0 428.515 -0.045 20 5 IBBDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000523578625 1072664357 /nfs/dbraw/zinc/66/43/57/1072664357.db2.gz XLAOYPNWTJLIMS-ZDUSSCGKSA-N 1 0 428.515 -0.045 20 5 IBBDRO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000524202336 1072698224 /nfs/dbraw/zinc/69/82/24/1072698224.db2.gz MSHIFYFRVZENDH-AWEZNQCLSA-N 1 0 428.515 -0.192 20 5 IBBDRO C[C@H](CN1CC[NH+](C)CC1)NC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000524202337 1072698028 /nfs/dbraw/zinc/69/80/28/1072698028.db2.gz MSHIFYFRVZENDH-CQSZACIVSA-N 1 0 428.515 -0.192 20 5 IBBDRO CNS(=O)(=O)[C@H]1CCCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C1 ZINC000525705733 1072770859 /nfs/dbraw/zinc/77/08/59/1072770859.db2.gz PXIDWLNYSTUQSY-AWEZNQCLSA-N 1 0 449.555 -0.047 20 5 IBBDRO CNS(=O)(=O)[C@@H]1CCCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C1 ZINC000525705734 1072770805 /nfs/dbraw/zinc/77/08/05/1072770805.db2.gz PXIDWLNYSTUQSY-CQSZACIVSA-N 1 0 449.555 -0.047 20 5 IBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000532095766 1072853685 /nfs/dbraw/zinc/85/36/85/1072853685.db2.gz OYUDEHUCQKKFGG-UHFFFAOYSA-N 1 0 428.515 -0.568 20 5 IBBDRO CN(C)C(=O)C(C)(C)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000532716342 1072899026 /nfs/dbraw/zinc/89/90/26/1072899026.db2.gz OGJWGNOWGWMZJT-UHFFFAOYSA-N 1 0 441.510 -0.116 20 5 IBBDRO CNS(=O)(=O)[C@@H]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C1 ZINC000532756228 1072904380 /nfs/dbraw/zinc/90/43/80/1072904380.db2.gz ZEGWTPBTSVIYMO-CYBMUJFWSA-N 1 0 435.528 -0.437 20 5 IBBDRO CNS(=O)(=O)[C@H]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C1 ZINC000532756229 1072904336 /nfs/dbraw/zinc/90/43/36/1072904336.db2.gz ZEGWTPBTSVIYMO-ZDUSSCGKSA-N 1 0 435.528 -0.437 20 5 IBBDRO COC(=O)[C@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000533256913 1072929070 /nfs/dbraw/zinc/92/90/70/1072929070.db2.gz IBYDWKIEWNJQIU-AWEZNQCLSA-N 1 0 440.478 -0.077 20 5 IBBDRO COC(=O)[C@@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000533256914 1072929671 /nfs/dbraw/zinc/92/96/71/1072929671.db2.gz IBYDWKIEWNJQIU-CQSZACIVSA-N 1 0 440.478 -0.077 20 5 IBBDRO CN(C)C(=O)C(C)(C)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000533386406 1072940308 /nfs/dbraw/zinc/94/03/08/1072940308.db2.gz XGJQWXUAFWXWKO-UHFFFAOYSA-N 1 0 441.510 -0.116 20 5 IBBDRO COC(=O)[C@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000533397676 1072939006 /nfs/dbraw/zinc/93/90/06/1072939006.db2.gz LLXVGPOFPRHSPI-AWEZNQCLSA-N 1 0 440.478 -0.077 20 5 IBBDRO COC(=O)[C@@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000533397696 1072939039 /nfs/dbraw/zinc/93/90/39/1072939039.db2.gz LLXVGPOFPRHSPI-CQSZACIVSA-N 1 0 440.478 -0.077 20 5 IBBDRO CNC(=O)CC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000533413073 1072940646 /nfs/dbraw/zinc/94/06/46/1072940646.db2.gz TYZZBOHIHXFZCJ-UHFFFAOYSA-N 1 0 427.483 -0.504 20 5 IBBDRO CNC(=O)CC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000533414377 1072940866 /nfs/dbraw/zinc/94/08/66/1072940866.db2.gz RWERXEQEKITOKM-UHFFFAOYSA-N 1 0 427.483 -0.504 20 5 IBBDRO O=C(C[NH2+]C1(CO)CCOCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000533421154 1070826740 /nfs/dbraw/zinc/82/67/40/1070826740.db2.gz LIAXEWJKNQVYKR-UHFFFAOYSA-N 1 0 442.494 -0.441 20 5 IBBDRO O=C(C[NH2+]C1(CO)CCOCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000533422592 1072941150 /nfs/dbraw/zinc/94/11/50/1072941150.db2.gz WDNQDYKLBVPHAI-UHFFFAOYSA-N 1 0 442.494 -0.441 20 5 IBBDRO O=c1oc2ccc([N+](=O)[O-])cc2n1CCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000533515142 1072945542 /nfs/dbraw/zinc/94/55/42/1072945542.db2.gz IIJCNAZBHISFBA-GDBMZVCRSA-N 1 0 440.478 -0.020 20 5 IBBDRO O=c1oc2ccc([N+](=O)[O-])cc2n1CCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000533515143 1072945560 /nfs/dbraw/zinc/94/55/60/1072945560.db2.gz IIJCNAZBHISFBA-GOEBONIOSA-N 1 0 440.478 -0.020 20 5 IBBDRO O=c1oc2ccc([N+](=O)[O-])cc2n1CCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000533515145 1072945497 /nfs/dbraw/zinc/94/54/97/1072945497.db2.gz IIJCNAZBHISFBA-HOCLYGCPSA-N 1 0 440.478 -0.020 20 5 IBBDRO O=c1oc2ccc([N+](=O)[O-])cc2n1CCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000533515147 1072945413 /nfs/dbraw/zinc/94/54/13/1072945413.db2.gz IIJCNAZBHISFBA-ZBFHGGJFSA-N 1 0 440.478 -0.020 20 5 IBBDRO CNS(=O)(=O)[C@H]1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])C1 ZINC000533545010 1073218948 /nfs/dbraw/zinc/21/89/48/1073218948.db2.gz FGUIMCZVHUJUEA-AWEZNQCLSA-N 1 0 449.555 -0.047 20 5 IBBDRO CNS(=O)(=O)[C@@H]1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])C1 ZINC000533545011 1072950686 /nfs/dbraw/zinc/95/06/86/1072950686.db2.gz FGUIMCZVHUJUEA-CQSZACIVSA-N 1 0 449.555 -0.047 20 5 IBBDRO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCCC[NH+]1CCN(CCO)CC1 ZINC000533932752 1073098704 /nfs/dbraw/zinc/09/87/04/1073098704.db2.gz IUICKPODJPKDRV-UHFFFAOYSA-N 1 0 433.465 -0.303 20 5 IBBDRO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCCC[NH+]1CCN(CCO)CC1 ZINC000533932899 1073105517 /nfs/dbraw/zinc/10/55/17/1073105517.db2.gz LJDKKDWHRXUUCB-UHFFFAOYSA-N 1 0 435.481 -0.174 20 5 IBBDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C(=O)N2CCc3c(cccc3[N+](=O)[O-])C2)cn1 ZINC000534583522 1072421420 /nfs/dbraw/zinc/42/14/20/1072421420.db2.gz BHDIZYDBLSLJQV-UHFFFAOYSA-N 1 0 443.464 -0.008 20 5 IBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CC[C@@H](S(N)(=O)=O)C2)c([N+](=O)[O-])c1 ZINC000535129710 1072433448 /nfs/dbraw/zinc/43/34/48/1072433448.db2.gz ONFRLHFGHBWSSE-CYBMUJFWSA-N 1 0 435.528 -0.308 20 5 IBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CC[C@H](S(N)(=O)=O)C2)c([N+](=O)[O-])c1 ZINC000535129734 1072433483 /nfs/dbraw/zinc/43/34/83/1072433483.db2.gz ONFRLHFGHBWSSE-ZDUSSCGKSA-N 1 0 435.528 -0.308 20 5 IBBDRO CCNS(=O)(=O)[C@H]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C1 ZINC000538927509 1073170393 /nfs/dbraw/zinc/17/03/93/1073170393.db2.gz OXPYCGODUGOTQX-AWEZNQCLSA-N 1 0 449.555 -0.047 20 5 IBBDRO CCNS(=O)(=O)[C@@H]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C1 ZINC000538927514 1073170437 /nfs/dbraw/zinc/17/04/37/1073170437.db2.gz OXPYCGODUGOTQX-CQSZACIVSA-N 1 0 449.555 -0.047 20 5 IBBDRO COC(=O)C1(O)CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000539877904 1072471610 /nfs/dbraw/zinc/47/16/10/1072471610.db2.gz MJGJMWIMHRTZLW-UHFFFAOYSA-N 1 0 430.483 -0.061 20 5 IBBDRO C[C@H]1CN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CCN1S(C)(=O)=O ZINC000540650167 1072511064 /nfs/dbraw/zinc/51/10/64/1072511064.db2.gz QWDUXMMZKFSWNA-ZDUSSCGKSA-N 1 0 449.555 -0.095 20 5 IBBDRO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000541438639 1072541039 /nfs/dbraw/zinc/54/10/39/1072541039.db2.gz GIXWVWVIIGDDOD-UHFFFAOYSA-N 1 0 432.433 -0.124 20 5 IBBDRO CC(C)(CC(N)=O)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000541665137 1072545249 /nfs/dbraw/zinc/54/52/49/1072545249.db2.gz YHXNPRZWERNOME-UHFFFAOYSA-N 1 0 427.483 -0.329 20 5 IBBDRO CNC(=O)[C@@H]1CN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CCO1 ZINC000541933735 1072557132 /nfs/dbraw/zinc/55/71/32/1072557132.db2.gz RUPQJPJJMBPFBL-INIZCTEOSA-N 1 0 429.499 -0.224 20 5 IBBDRO CNC(=O)[C@H]1CN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CCO1 ZINC000541933736 1072557119 /nfs/dbraw/zinc/55/71/19/1072557119.db2.gz RUPQJPJJMBPFBL-MRXNPFEDSA-N 1 0 429.499 -0.224 20 5 IBBDRO Cc1c(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000542367315 1072576365 /nfs/dbraw/zinc/57/63/65/1072576365.db2.gz CAZVUSIDZRMOQK-UHFFFAOYSA-N 1 0 442.494 -0.150 20 5 IBBDRO C[NH+](C)CCn1ccc(NC(=O)C(=O)NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000542659279 1073307741 /nfs/dbraw/zinc/30/77/41/1073307741.db2.gz KGHSBLNYEGTTEB-UHFFFAOYSA-N 1 0 438.466 -0.119 20 5 IBBDRO CC(C)(CC(N)=O)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000543573523 1073259040 /nfs/dbraw/zinc/25/90/40/1073259040.db2.gz CARCFELBPGMAJA-UHFFFAOYSA-N 1 0 427.483 -0.329 20 5 IBBDRO CN(CC(=O)N1CCOCC1)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000549489697 1071373579 /nfs/dbraw/zinc/37/35/79/1071373579.db2.gz FGZNDTOLYREBBS-UHFFFAOYSA-N 1 0 429.499 -0.270 20 5 IBBDRO CNS(=O)(=O)C1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000549617421 1071451590 /nfs/dbraw/zinc/45/15/90/1071451590.db2.gz RBFPYURLDAIUCX-UHFFFAOYSA-N 1 0 449.555 -0.047 20 5 IBBDRO C[NH+]1CCC(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000549993725 1072591487 /nfs/dbraw/zinc/59/14/87/1072591487.db2.gz SLUVJMNOJLDVCS-UHFFFAOYSA-N 1 0 439.494 -0.362 20 5 IBBDRO Cn1nc([N+](=O)[O-])cc1C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CCN(C)CC3)c2C1 ZINC000550090142 1072149849 /nfs/dbraw/zinc/14/98/49/1072149849.db2.gz QJSPKBIDWWEZPR-CYBMUJFWSA-N 1 0 430.469 -0.095 20 5 IBBDRO Cn1nc([N+](=O)[O-])cc1C(=O)NC[C@H]1CCn2ncc(C(=O)N3CCN(C)CC3)c2C1 ZINC000550090143 1072149802 /nfs/dbraw/zinc/14/98/02/1072149802.db2.gz QJSPKBIDWWEZPR-ZDUSSCGKSA-N 1 0 430.469 -0.095 20 5 IBBDRO CC[NH+](CC)CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000550330302 1072273871 /nfs/dbraw/zinc/27/38/71/1072273871.db2.gz ULWOIVONYVYOCB-UHFFFAOYSA-N 1 0 441.510 -0.114 20 5 IBBDRO C[C@@H](CC[NH+](C)C)NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000552192128 1073079444 /nfs/dbraw/zinc/07/94/44/1073079444.db2.gz FTYWFRHYJFWNPS-AWEZNQCLSA-N 1 0 441.510 -0.116 20 5 IBBDRO C[C@H](CC[NH+](C)C)NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000552192129 1073079454 /nfs/dbraw/zinc/07/94/54/1073079454.db2.gz FTYWFRHYJFWNPS-CQSZACIVSA-N 1 0 441.510 -0.116 20 5 IBBDRO NC(=O)[C@H]1CCC[N@H+](CCCNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)C1 ZINC000552559589 1073091929 /nfs/dbraw/zinc/09/19/29/1073091929.db2.gz RHEAHDBZYDNSAO-HNNXBMFYSA-N 1 0 447.496 -0.658 20 5 IBBDRO NC(=O)[C@@H]1CCC[N@H+](CCCNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)C1 ZINC000552559590 1073091793 /nfs/dbraw/zinc/09/17/93/1073091793.db2.gz RHEAHDBZYDNSAO-OAHLLOKOSA-N 1 0 447.496 -0.658 20 5 IBBDRO NC(=O)[C@H]1CCC[N@H+](CCCNC(=O)C(=O)N2CCC(n3ccc([N+](=O)[O-])n3)CC2)C1 ZINC000552899435 1073235891 /nfs/dbraw/zinc/23/58/91/1073235891.db2.gz PTIBMGYLERDYQH-AWEZNQCLSA-N 1 0 435.485 -0.342 20 5 IBBDRO NC(=O)[C@@H]1CCC[N@H+](CCCNC(=O)C(=O)N2CCC(n3ccc([N+](=O)[O-])n3)CC2)C1 ZINC000552899437 1073235974 /nfs/dbraw/zinc/23/59/74/1073235974.db2.gz PTIBMGYLERDYQH-CQSZACIVSA-N 1 0 435.485 -0.342 20 5 IBBDRO O=C(CNC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-])NCC[NH+]1CCCCCC1 ZINC000554217884 1073313349 /nfs/dbraw/zinc/31/33/49/1073313349.db2.gz AFALTTHFVPERBW-UHFFFAOYSA-N 1 0 441.510 -0.019 20 5 IBBDRO [NH3+]CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000554295127 1073142503 /nfs/dbraw/zinc/14/25/03/1073142503.db2.gz BIXFICBJAOOMSS-UHFFFAOYSA-N 1 0 441.510 -0.093 20 5 IBBDRO C[NH+](C)CCN1CCC(NC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC000555975182 1073399955 /nfs/dbraw/zinc/39/99/55/1073399955.db2.gz JETGNIHHUURYIO-UHFFFAOYSA-N 1 0 433.513 -0.219 20 5 IBBDRO CN1CC[NH+](CCCCNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC000556169520 1072826706 /nfs/dbraw/zinc/82/67/06/1072826706.db2.gz BHFFSGGENBZWMM-UHFFFAOYSA-N 1 0 433.513 -0.218 20 5 IBBDRO COCC[N@H+](C)CCN1C[C@@H](NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1=O ZINC000556932775 1072926263 /nfs/dbraw/zinc/92/62/63/1072926263.db2.gz BAJQMCBBASELLQ-AWEZNQCLSA-N 1 0 449.464 -0.385 20 5 IBBDRO 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/nfs/dbraw/zinc/19/96/48/1072199648.db2.gz FKHFJMNOWZQZGM-QGZVFWFLSA-N 1 0 429.499 -0.124 20 5 IBBDRO C[NH+]1CCN(CCNC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000592747246 1072264148 /nfs/dbraw/zinc/26/41/48/1072264148.db2.gz RGSIZUMRTLWDNL-HOCLYGCPSA-N 1 0 441.510 -0.918 20 5 IBBDRO C[NH+]1CCN(CCNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000592747247 1072263996 /nfs/dbraw/zinc/26/39/96/1072263996.db2.gz RGSIZUMRTLWDNL-ZBFHGGJFSA-N 1 0 441.510 -0.918 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000600188288 1073367987 /nfs/dbraw/zinc/36/79/87/1073367987.db2.gz BTYQNRYPSLCKPQ-UHFFFAOYSA-N 1 0 449.555 -0.094 20 5 IBBDRO COCC(=O)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000603863255 1072305033 /nfs/dbraw/zinc/30/50/33/1072305033.db2.gz AFKSVKKASGDJLU-UHFFFAOYSA-N 1 0 429.499 -0.270 20 5 IBBDRO NC(=O)[C@H]1CCC[N@H+](CCCNC(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000609077198 1072442464 /nfs/dbraw/zinc/44/24/64/1072442464.db2.gz CUPYGQUNUMJMTG-AWEZNQCLSA-N 1 0 441.510 -0.033 20 5 IBBDRO NC(=O)[C@@H]1CCC[N@H+](CCCNC(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000609077199 1072442505 /nfs/dbraw/zinc/44/25/05/1072442505.db2.gz CUPYGQUNUMJMTG-CQSZACIVSA-N 1 0 441.510 -0.033 20 5 IBBDRO C[NH+](C)CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000609112271 1072499017 /nfs/dbraw/zinc/49/90/17/1072499017.db2.gz IFKWXGQYUASCOD-UHFFFAOYSA-N 1 0 427.483 -0.504 20 5 IBBDRO C[NH+](C)CC(=O)N1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000609112380 1072499043 /nfs/dbraw/zinc/49/90/43/1072499043.db2.gz YPYFHZREZCROOZ-UHFFFAOYSA-N 1 0 442.498 -0.723 20 5 IBBDRO NC(=O)[C@H]1CCC[N@H+](CCCNC(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000609171070 1072622570 /nfs/dbraw/zinc/62/25/70/1072622570.db2.gz QFVNSPOLWNENEU-AWEZNQCLSA-N 1 0 441.510 -0.033 20 5 IBBDRO NC(=O)[C@@H]1CCC[N@H+](CCCNC(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000609171071 1072622647 /nfs/dbraw/zinc/62/26/47/1072622647.db2.gz QFVNSPOLWNENEU-CQSZACIVSA-N 1 0 441.510 -0.033 20 5 IBBDRO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000609292038 1072856987 /nfs/dbraw/zinc/85/69/87/1072856987.db2.gz JQVQBTVHJYQENY-AWEZNQCLSA-N 1 0 428.515 -0.192 20 5 IBBDRO C[C@H](CN1CC[NH+](C)CC1)NC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000609292043 1072857182 /nfs/dbraw/zinc/85/71/82/1072857182.db2.gz JQVQBTVHJYQENY-CQSZACIVSA-N 1 0 428.515 -0.192 20 5 IBBDRO NC(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000609352061 1072962999 /nfs/dbraw/zinc/96/29/99/1072962999.db2.gz LCAOVTKIYKGHAV-HNNXBMFYSA-N 1 0 427.483 -0.281 20 5 IBBDRO NC(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000609352068 1072962831 /nfs/dbraw/zinc/96/28/31/1072962831.db2.gz LCAOVTKIYKGHAV-OAHLLOKOSA-N 1 0 427.483 -0.281 20 5 IBBDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000609550561 1072968766 /nfs/dbraw/zinc/96/87/66/1072968766.db2.gz IHTHAWFDWRHUCA-INIZCTEOSA-N 1 0 440.526 -0.144 20 5 IBBDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000609550562 1072968824 /nfs/dbraw/zinc/96/88/24/1072968824.db2.gz IHTHAWFDWRHUCA-MRXNPFEDSA-N 1 0 440.526 -0.144 20 5 IBBDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000609550746 1072968805 /nfs/dbraw/zinc/96/88/05/1072968805.db2.gz VCIMRUKAGCKRHK-INIZCTEOSA-N 1 0 440.526 -0.144 20 5 IBBDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000609550747 1072968650 /nfs/dbraw/zinc/96/86/50/1072968650.db2.gz VCIMRUKAGCKRHK-MRXNPFEDSA-N 1 0 440.526 -0.144 20 5 IBBDRO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000609668104 1072970755 /nfs/dbraw/zinc/97/07/55/1072970755.db2.gz GIUITENZCPHEIC-HNNXBMFYSA-N 1 0 433.465 -0.157 20 5 IBBDRO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000609668106 1072970924 /nfs/dbraw/zinc/97/09/24/1072970924.db2.gz GIUITENZCPHEIC-OAHLLOKOSA-N 1 0 433.465 -0.157 20 5 IBBDRO O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000609668393 1072971043 /nfs/dbraw/zinc/97/10/43/1072971043.db2.gz NZKPVOCQRXIFAL-KRWDZBQOSA-N 1 0 434.497 -0.083 20 5 IBBDRO O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000609668394 1072971171 /nfs/dbraw/zinc/97/11/71/1072971171.db2.gz NZKPVOCQRXIFAL-QGZVFWFLSA-N 1 0 434.497 -0.083 20 5 IBBDRO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000609668639 1072971210 /nfs/dbraw/zinc/97/12/10/1072971210.db2.gz VHYBRPJDAOYDGV-AWEZNQCLSA-N 1 0 431.449 -0.287 20 5 IBBDRO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000609668640 1072971074 /nfs/dbraw/zinc/97/10/74/1072971074.db2.gz VHYBRPJDAOYDGV-CQSZACIVSA-N 1 0 431.449 -0.287 20 5 IBBDRO COc1ccc(C(=O)NCC(=O)N[C@H]2CC[N@H+](CCN3CCOCC3)C2)cc1[N+](=O)[O-] ZINC000609681530 1072971708 /nfs/dbraw/zinc/97/17/08/1072971708.db2.gz UIGSANZDQWIWPD-INIZCTEOSA-N 1 0 435.481 -0.144 20 5 IBBDRO COc1ccc(C(=O)NCC(=O)N[C@@H]2CC[N@H+](CCN3CCOCC3)C2)cc1[N+](=O)[O-] ZINC000609681531 1072971468 /nfs/dbraw/zinc/97/14/68/1072971468.db2.gz UIGSANZDQWIWPD-MRXNPFEDSA-N 1 0 435.481 -0.144 20 5 IBBDRO CN(CC(=O)N1CCN(C(=O)C[NH+](C)C)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000609986979 1072979900 /nfs/dbraw/zinc/97/99/00/1072979900.db2.gz PVBSMUBZMSRZHY-UHFFFAOYSA-N 1 0 427.483 -0.552 20 5 IBBDRO CN(CC(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000609989007 1072980461 /nfs/dbraw/zinc/98/04/61/1072980461.db2.gz UZTOZFRNTGZFCE-AWEZNQCLSA-N 1 0 441.510 -0.081 20 5 IBBDRO CN(CC(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000609989008 1072980606 /nfs/dbraw/zinc/98/06/06/1072980606.db2.gz UZTOZFRNTGZFCE-CQSZACIVSA-N 1 0 441.510 -0.081 20 5 IBBDRO CN(CC(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000609989708 1072980499 /nfs/dbraw/zinc/98/04/99/1072980499.db2.gz XNJBQSJIHVCKGU-HNNXBMFYSA-N 1 0 427.483 -0.329 20 5 IBBDRO CN(CC(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000609989709 1072980641 /nfs/dbraw/zinc/98/06/41/1072980641.db2.gz XNJBQSJIHVCKGU-OAHLLOKOSA-N 1 0 427.483 -0.329 20 5 IBBDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cn1 ZINC000610184052 1070804890 /nfs/dbraw/zinc/80/48/90/1070804890.db2.gz AKQXOSCUBRQRCL-UHFFFAOYSA-N 1 0 445.436 -0.167 20 5 IBBDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cn1 ZINC000610184273 1070805584 /nfs/dbraw/zinc/80/55/84/1070805584.db2.gz NDFJCELZVWMZGI-UHFFFAOYSA-N 1 0 443.420 -0.296 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[C@@H](CS(N)(=O)=O)C2)c([N+](=O)[O-])c1 ZINC000610410903 1070919546 /nfs/dbraw/zinc/91/95/46/1070919546.db2.gz SLOSQQNKUOLCNV-CYBMUJFWSA-N 1 0 449.555 -0.060 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[C@H](CS(N)(=O)=O)C2)c([N+](=O)[O-])c1 ZINC000610410904 1070919509 /nfs/dbraw/zinc/91/95/09/1070919509.db2.gz SLOSQQNKUOLCNV-ZDUSSCGKSA-N 1 0 449.555 -0.060 20 5 IBBDRO Cc1c(C(=O)N[C@H]2CC[N@H+](CCN3CCOCC3)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000610428209 1070922626 /nfs/dbraw/zinc/92/26/26/1070922626.db2.gz HXKNRPKXUWWHBS-AWEZNQCLSA-N 1 0 441.510 -0.313 20 5 IBBDRO Cc1c(C(=O)N[C@@H]2CC[N@H+](CCN3CCOCC3)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000610428212 1070922552 /nfs/dbraw/zinc/92/25/52/1070922552.db2.gz HXKNRPKXUWWHBS-CQSZACIVSA-N 1 0 441.510 -0.313 20 5 IBBDRO CN(CCN1CCCS1(=O)=O)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000610588061 1071018691 /nfs/dbraw/zinc/01/86/91/1071018691.db2.gz AXJGQEXPCSFWOI-UHFFFAOYSA-N 1 0 449.555 -0.094 20 5 IBBDRO CC(C)(CO)[NH+]1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000611165991 1073366578 /nfs/dbraw/zinc/36/65/78/1073366578.db2.gz UJIBLMIQIOKOSF-UHFFFAOYSA-N 1 0 429.499 -0.041 20 5 IBBDRO COCC[N@H+](C)CCCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611627157 1071098346 /nfs/dbraw/zinc/09/83/46/1071098346.db2.gz YEOUAYPVRHCHHF-HOCLYGCPSA-N 1 0 444.510 -0.197 20 5 IBBDRO COCC[N@H+](C)CCCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611627158 1071119628 /nfs/dbraw/zinc/11/96/28/1071119628.db2.gz YEOUAYPVRHCHHF-ZBFHGGJFSA-N 1 0 444.510 -0.197 20 5 IBBDRO COCC[N@H+](C)CCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611640673 1071101044 /nfs/dbraw/zinc/10/10/44/1071101044.db2.gz DVEFYMTVZCNZTL-HIFRSBDPSA-N 1 0 430.483 -0.587 20 5 IBBDRO COCC[N@H+](C)CCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611640675 1071101079 /nfs/dbraw/zinc/10/10/79/1071101079.db2.gz DVEFYMTVZCNZTL-ZFWWWQNUSA-N 1 0 430.483 -0.587 20 5 IBBDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641506 1071101129 /nfs/dbraw/zinc/10/11/29/1071101129.db2.gz GMOVGRKPEHFUKB-DZKIICNBSA-N 1 0 441.510 -0.919 20 5 IBBDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641517 1071101196 /nfs/dbraw/zinc/10/11/96/1071101196.db2.gz GMOVGRKPEHFUKB-FMKPAKJESA-N 1 0 441.510 -0.919 20 5 IBBDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641518 1071101104 /nfs/dbraw/zinc/10/11/04/1071101104.db2.gz GMOVGRKPEHFUKB-LZWOXQAQSA-N 1 0 441.510 -0.919 20 5 IBBDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641519 1071101017 /nfs/dbraw/zinc/10/10/17/1071101017.db2.gz GMOVGRKPEHFUKB-YCPHGPKFSA-N 1 0 441.510 -0.919 20 5 IBBDRO COCC[N@@H+]1CC[C@H](NC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611643307 1071102634 /nfs/dbraw/zinc/10/26/34/1071102634.db2.gz LLPJGJZULUTCMH-DZKIICNBSA-N 1 0 442.494 -0.444 20 5 IBBDRO COCC[N@@H+]1CC[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611643309 1071102716 /nfs/dbraw/zinc/10/27/16/1071102716.db2.gz LLPJGJZULUTCMH-FMKPAKJESA-N 1 0 442.494 -0.444 20 5 IBBDRO COCC[N@@H+]1CC[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611643311 1071102660 /nfs/dbraw/zinc/10/26/60/1071102660.db2.gz LLPJGJZULUTCMH-LZWOXQAQSA-N 1 0 442.494 -0.444 20 5 IBBDRO COCC[N@@H+]1CC[C@@H](NC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611643313 1071102593 /nfs/dbraw/zinc/10/25/93/1071102593.db2.gz LLPJGJZULUTCMH-YCPHGPKFSA-N 1 0 442.494 -0.444 20 5 IBBDRO COCCC[N@H+](C)CCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611644728 1071104127 /nfs/dbraw/zinc/10/41/27/1071104127.db2.gz NFSVQDTYAPMMDB-HOCLYGCPSA-N 1 0 444.510 -0.197 20 5 IBBDRO COCCC[N@H+](C)CCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611644729 1071104450 /nfs/dbraw/zinc/10/44/50/1071104450.db2.gz NFSVQDTYAPMMDB-ZBFHGGJFSA-N 1 0 444.510 -0.197 20 5 IBBDRO C[NH+](C)C[C@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611645194 1071119681 /nfs/dbraw/zinc/11/96/81/1071119681.db2.gz YEAMSESOKNQHMV-DZKIICNBSA-N 1 0 442.494 -0.492 20 5 IBBDRO C[NH+](C)C[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611645195 1071119495 /nfs/dbraw/zinc/11/94/95/1071119495.db2.gz YEAMSESOKNQHMV-FMKPAKJESA-N 1 0 442.494 -0.492 20 5 IBBDRO C[NH+](C)C[C@@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611645196 1071104245 /nfs/dbraw/zinc/10/42/45/1071104245.db2.gz YEAMSESOKNQHMV-LZWOXQAQSA-N 1 0 442.494 -0.492 20 5 IBBDRO C[NH+](C)C[C@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611645197 1071104070 /nfs/dbraw/zinc/10/40/70/1071104070.db2.gz YEAMSESOKNQHMV-YCPHGPKFSA-N 1 0 442.494 -0.492 20 5 IBBDRO C[NH+]1CCC(O)(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000611648082 1071105166 /nfs/dbraw/zinc/10/51/66/1071105166.db2.gz PTFFMYVQUSHARE-HIFRSBDPSA-N 1 0 442.494 -0.708 20 5 IBBDRO C[NH+]1CCC(O)(CNC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000611648085 1071105213 /nfs/dbraw/zinc/10/52/13/1071105213.db2.gz PTFFMYVQUSHARE-ZFWWWQNUSA-N 1 0 442.494 -0.708 20 5 IBBDRO C[NH+](C)CCOCCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611667175 1071111876 /nfs/dbraw/zinc/11/18/76/1071111876.db2.gz CSFLQRMCXXMMOL-HIFRSBDPSA-N 1 0 430.483 -0.587 20 5 IBBDRO C[NH+](C)CCOCCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611667178 1071111809 /nfs/dbraw/zinc/11/18/09/1071111809.db2.gz CSFLQRMCXXMMOL-ZFWWWQNUSA-N 1 0 430.483 -0.587 20 5 IBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000612110788 1071125190 /nfs/dbraw/zinc/12/51/90/1071125190.db2.gz XPBVNPZTGHAXDQ-UHFFFAOYSA-N 1 0 449.555 -0.094 20 5 IBBDRO C[NH+](C)CCn1cc(NC(=O)C(=O)NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1 ZINC000612549649 1071281594 /nfs/dbraw/zinc/28/15/94/1071281594.db2.gz UKKGNGXMKIXHFN-UHFFFAOYSA-N 1 0 438.466 -0.119 20 5 IBBDRO C[NH+](C)CCN1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000612610468 1071283234 /nfs/dbraw/zinc/28/32/34/1071283234.db2.gz JNDPCRXLHXSKMB-UHFFFAOYSA-N 1 0 428.515 -0.250 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[C@@H](NS(C)(=O)=O)C2)c([N+](=O)[O-])c1 ZINC000614817557 1072876564 /nfs/dbraw/zinc/87/65/64/1072876564.db2.gz PBEZVYXMSAAJSV-CYBMUJFWSA-N 1 0 449.555 -0.047 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[C@H](NS(C)(=O)=O)C2)c([N+](=O)[O-])c1 ZINC000614817558 1072876479 /nfs/dbraw/zinc/87/64/79/1072876479.db2.gz PBEZVYXMSAAJSV-ZDUSSCGKSA-N 1 0 449.555 -0.047 20 5 IBBDRO CC1(C)CN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC[N@@H+]1CCO ZINC000614894478 1072955342 /nfs/dbraw/zinc/95/53/42/1072955342.db2.gz FURMJKQQZUIOGV-UHFFFAOYSA-N 1 0 429.499 -0.041 20 5 IBBDRO COC(=O)COc1ccc(C[NH2+]CCN2CCN(S(C)(=O)=O)CC2)cc1[N+](=O)[O-] ZINC000616089249 1071313229 /nfs/dbraw/zinc/31/32/29/1071313229.db2.gz PIDYLJABRKEVON-UHFFFAOYSA-N 1 0 430.483 -0.187 20 5 IBBDRO C[NH+](C)C[C@@]1(O)CCCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000619254114 1073022089 /nfs/dbraw/zinc/02/20/89/1073022089.db2.gz IAKNMZAVPLEVGN-KRWDZBQOSA-N 1 0 429.499 -0.041 20 5 IBBDRO C[NH+](C)C[C@]1(O)CCCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000619254132 1073022163 /nfs/dbraw/zinc/02/21/63/1073022163.db2.gz IAKNMZAVPLEVGN-QGZVFWFLSA-N 1 0 429.499 -0.041 20 5 IBBDRO NS(=O)(=O)c1ccc(NCCC(=O)NC[C@@H]2C[N@@H+]3CCN2CCC3)c([N+](=O)[O-])c1 ZINC000619874095 1073028604 /nfs/dbraw/zinc/02/86/04/1073028604.db2.gz YSOCKUXJLGZBLV-CYBMUJFWSA-N 1 0 426.499 -0.450 20 5 IBBDRO NS(=O)(=O)c1ccc(NCCC(=O)NC[C@H]2C[N@@H+]3CCN2CCC3)c([N+](=O)[O-])c1 ZINC000619874099 1073028740 /nfs/dbraw/zinc/02/87/40/1073028740.db2.gz YSOCKUXJLGZBLV-ZDUSSCGKSA-N 1 0 426.499 -0.450 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(C(=O)NCCO)CC2)c([N+](=O)[O-])c1 ZINC000742395720 1073542787 /nfs/dbraw/zinc/54/27/87/1073542787.db2.gz HAYQKHODVLBIPP-UHFFFAOYSA-N 1 0 443.526 -0.240 20 5 IBBDRO NC(=O)C1([NH2+]CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CCCC1 ZINC000746474693 1073593264 /nfs/dbraw/zinc/59/32/64/1073593264.db2.gz MHIXLJWKRRSEGP-UHFFFAOYSA-N 1 0 439.494 -0.185 20 5 IBBDRO NC(=O)C1([NH2+]CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CCCC1 ZINC000746475916 1073593309 /nfs/dbraw/zinc/59/33/09/1073593309.db2.gz VTYZNLQMNDUFES-UHFFFAOYSA-N 1 0 439.494 -0.185 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCCN(CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000757838298 1072938029 /nfs/dbraw/zinc/93/80/29/1072938029.db2.gz MTDABLQMBOEQJS-UHFFFAOYSA-N 1 0 428.515 -0.568 20 5 IBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCCN(CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000757839437 1072937903 /nfs/dbraw/zinc/93/79/03/1072937903.db2.gz NJLFUZXOIWSCOW-UHFFFAOYSA-N 1 0 442.542 -0.178 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(CC[S@@](C)=O)CC2)c([N+](=O)[O-])c1 ZINC000771144880 1073673114 /nfs/dbraw/zinc/67/31/14/1073673114.db2.gz JPNMLXNANCHQSF-MUUNZHRXSA-N 1 0 447.583 -0.065 20 5 IBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(CC[S@](C)=O)CC2)c([N+](=O)[O-])c1 ZINC000771144885 1073673208 /nfs/dbraw/zinc/67/32/08/1073673208.db2.gz JPNMLXNANCHQSF-NDEPHWFRSA-N 1 0 447.583 -0.065 20 5 IBBDRO C[NH+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOC3=O)c([N+](=O)[O-])c2)CC1 ZINC000777884771 1072269368 /nfs/dbraw/zinc/26/93/68/1072269368.db2.gz SKOPJRXRQCHANH-UHFFFAOYSA-N 1 0 441.466 -0.054 20 5 IBBDRO NC(=O)[C@H]1CCC[N@H+](CCCNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000804068440 1072822859 /nfs/dbraw/zinc/82/28/59/1072822859.db2.gz OXAAWLFBFAENPE-INIZCTEOSA-N 1 0 446.508 -0.053 20 5 IBBDRO NC(=O)[C@@H]1CCC[N@H+](CCCNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000804068441 1072822920 /nfs/dbraw/zinc/82/29/20/1072822920.db2.gz OXAAWLFBFAENPE-MRXNPFEDSA-N 1 0 446.508 -0.053 20 5 IBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(NC[C@H]2CC(C(N)=O)=NO2)c([N+](=O)[O-])c1 ZINC000808043261 1073938608 /nfs/dbraw/zinc/93/86/08/1073938608.db2.gz HTDLVWHGZNIZRN-LLVKDONJSA-N 1 0 428.471 -0.133 20 5 IBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(NC[C@@H]2CC(C(N)=O)=NO2)c([N+](=O)[O-])c1 ZINC000808043267 1073938693 /nfs/dbraw/zinc/93/86/93/1073938693.db2.gz HTDLVWHGZNIZRN-NSHDSACASA-N 1 0 428.471 -0.133 20 5 IBBDRO C[NH+](C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1 ZINC000914785655 1072664499 /nfs/dbraw/zinc/66/44/99/1072664499.db2.gz PNSISYGSYGJZAM-UHFFFAOYSA-N 1 0 441.510 -0.174 20 5 IBBDRO CN1CC[N@H+](C)CC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001135348487 1074033623 /nfs/dbraw/zinc/03/36/23/1074033623.db2.gz SXRGNUXIIBNHJB-UHFFFAOYSA-N 1 0 425.511 -0.079 20 5 IBBDRO CN(CC(=O)N1CC(C[NH+]2CCN(C)CC2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001141387390 1073076614 /nfs/dbraw/zinc/07/66/14/1073076614.db2.gz LRKQBYUUIATSLX-UHFFFAOYSA-N 1 0 425.511 -0.079 20 5 IBBDRO CN1CC[NH+](CC2CN(C(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC001141387589 1073076687 /nfs/dbraw/zinc/07/66/87/1073076687.db2.gz QKPWJYXAXMHFNC-UHFFFAOYSA-N 1 0 425.511 -0.031 20 5 IBBDRO CC[NH+](CC)CC(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001144575102 1074075442 /nfs/dbraw/zinc/07/54/42/1074075442.db2.gz XEWGYCLZTOLYCN-UHFFFAOYSA-N 1 0 441.510 -0.114 20 5 IBBDRO O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC001146196137 1074090862 /nfs/dbraw/zinc/09/08/62/1074090862.db2.gz HLGRDEGUJGTAOW-HNNXBMFYSA-N 1 0 441.510 -0.604 20 5 IBBDRO O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC001146196144 1074090974 /nfs/dbraw/zinc/09/09/74/1074090974.db2.gz HLGRDEGUJGTAOW-OAHLLOKOSA-N 1 0 441.510 -0.604 20 5 IBBDRO CN(C)C(=O)Cn1cc2c(n1)[C@H](CNc1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])OCC2 ZINC001155714932 1073150877 /nfs/dbraw/zinc/15/08/77/1073150877.db2.gz HQIZSQYDRZBRQB-AWEZNQCLSA-N 1 0 445.484 -0.195 20 5 IBBDRO CN(C)C(=O)Cn1cc2c(n1)[C@@H](CNc1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])OCC2 ZINC001155714934 1073150846 /nfs/dbraw/zinc/15/08/46/1073150846.db2.gz HQIZSQYDRZBRQB-CQSZACIVSA-N 1 0 445.484 -0.195 20 5 IBBDRO O=C([C@@H]1C[C@H](N2CCN(c3cc([N+](=O)[O-])cc[n+]3[O-])CC2)C[NH2+]1)N1CCC(F)(F)C1 ZINC001157399417 1073163222 /nfs/dbraw/zinc/16/32/22/1073163222.db2.gz GZBGOGHLEUHUKE-GJZGRUSLSA-N 1 0 426.424 -0.052 20 5 IBBDRO CC(=O)N1CC2(C1)CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C[C@H]2C(=O)N(C)C ZINC001158778709 1073186175 /nfs/dbraw/zinc/18/61/75/1073186175.db2.gz NLEWHUTVUCRNMK-AWEZNQCLSA-N 1 0 432.485 -0.833 20 5 IBBDRO CC(=O)N1CC2(C1)CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C[C@@H]2C(=O)N(C)C ZINC001158778717 1073186142 /nfs/dbraw/zinc/18/61/42/1073186142.db2.gz NLEWHUTVUCRNMK-CQSZACIVSA-N 1 0 432.485 -0.833 20 5 IBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cccc([N+](=O)[O-])n1)c(N)nc2=O ZINC001158979675 1073193593 /nfs/dbraw/zinc/19/35/93/1073193593.db2.gz CXJCJYJNKNVWQC-ZDUSSCGKSA-N 1 0 446.424 -0.032 20 5 IBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc([N+](=O)[O-])ccn1)c(N)nc2=O ZINC001158979974 1073193625 /nfs/dbraw/zinc/19/36/25/1073193625.db2.gz GRAVZUZNTSYQFV-ZDUSSCGKSA-N 1 0 446.424 -0.032 20 5 IBBDRO Cc1cn([C@H]2C[C@H](Nc3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC001161487670 1073288279 /nfs/dbraw/zinc/28/82/79/1073288279.db2.gz ULHDZKGPWVZDGK-YNEHKIRRSA-N 1 0 448.440 -0.874 20 5 IBBDRO COC(=O)c1cc([N+](=O)[O-])cnc1-n1cncc1C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(N)=O ZINC001162842212 1073299807 /nfs/dbraw/zinc/29/98/07/1073299807.db2.gz FBIBLTTUYHFXPD-KBPBESRZSA-N 1 0 431.409 -0.692 20 5 IBBDRO COC(=O)c1cnc(-n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)c([N+](=O)[O-])c1 ZINC001162842836 1073299741 /nfs/dbraw/zinc/29/97/41/1073299741.db2.gz VPWATSQBFYJXMC-STQMWFEESA-N 1 0 431.409 -0.692 20 5 IBBDRO CCOC(=O)c1cc([N+](=O)[O-])cnc1-n1cncc1C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(N)=O ZINC001162843950 1073300387 /nfs/dbraw/zinc/30/03/87/1073300387.db2.gz BHVQHRNQLACWQH-GJZGRUSLSA-N 1 0 445.436 -0.302 20 5 IBBDRO COC(=O)c1ccnc(-n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)c1[N+](=O)[O-] ZINC001162845287 1073300420 /nfs/dbraw/zinc/30/04/20/1073300420.db2.gz OOCMSJTZZZNXNY-STQMWFEESA-N 1 0 431.409 -0.692 20 5 IBBDRO CCOC(=O)c1ccnc(-n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)c1[N+](=O)[O-] ZINC001162846453 1073300822 /nfs/dbraw/zinc/30/08/22/1073300822.db2.gz YPXOOIUTKXWDTP-KBPBESRZSA-N 1 0 445.436 -0.302 20 5 IBBDRO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(-n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)n1 ZINC001162857399 1073301367 /nfs/dbraw/zinc/30/13/67/1073301367.db2.gz QGPYVXMTTXALKA-STQMWFEESA-N 1 0 445.440 -0.817 20 5 IBBDRO COC(=O)c1ccc([N+](=O)[O-])c(-n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)n1 ZINC001162857762 1073301352 /nfs/dbraw/zinc/30/13/52/1073301352.db2.gz ZGKXDLUABDWCJL-AAEUAGOBSA-N 1 0 431.409 -0.692 20 5 IBBDRO NC(=O)[C@H](Cc1ccccc1)NC(=O)CNc1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-] ZINC001163425270 1073303697 /nfs/dbraw/zinc/30/36/97/1073303697.db2.gz CEQIPLIIZYCRGT-AWEZNQCLSA-N 1 0 428.453 -0.581 20 5 IBBDRO COC(=O)[C@H](CCCCNc1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1)NC(=O)CNC(C)=O ZINC001163456367 1073305579 /nfs/dbraw/zinc/30/55/79/1073305579.db2.gz 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GZBGOGHLEUHUKE-CABCVRRESA-N 1 0 426.424 -0.052 20 5 IBBDRO O=C([C@H]1C[C@@H](N2CCN(c3cc([N+](=O)[O-])cc[n+]3[O-])CC2)C[NH2+]1)N1CCC(F)(F)C1 ZINC001165190955 1073308890 /nfs/dbraw/zinc/30/88/90/1073308890.db2.gz GZBGOGHLEUHUKE-HUUCEWRRSA-N 1 0 426.424 -0.052 20 5 IBBDRO O=C([C@H]1C[C@H](N2CCN(c3cc([N+](=O)[O-])cc[n+]3[O-])CC2)C[NH2+]1)N1CCC(F)(F)C1 ZINC001165190956 1073308933 /nfs/dbraw/zinc/30/89/33/1073308933.db2.gz GZBGOGHLEUHUKE-LSDHHAIUSA-N 1 0 426.424 -0.052 20 5 IBBDRO CN(C)C(=O)COCc1noc2c1CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001165507898 1073311093 /nfs/dbraw/zinc/31/10/93/1073311093.db2.gz NZRLFEIBANHFTM-UHFFFAOYSA-N 1 0 446.468 -0.050 20 5 IBBDRO CNC(=O)CO[C@@H]1COC2(C1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001165541632 1073311474 /nfs/dbraw/zinc/31/14/74/1073311474.db2.gz WRWXOUJKQCLCKR-AWEZNQCLSA-N 1 0 435.485 -0.315 20 5 IBBDRO CNC(=O)CO[C@H]1COC2(C1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001165541636 1073311536 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CC(=O)N(C)Cc1nnc2n1CCCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001165889447 1073318085 /nfs/dbraw/zinc/31/80/85/1073318085.db2.gz QBCZXHMXGYRGGM-UHFFFAOYSA-N 1 0 430.473 -0.226 20 5 IBBDRO COCCN1CCO[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC[C@H]2C1=O ZINC001166179981 1073319647 /nfs/dbraw/zinc/31/96/47/1073319647.db2.gz OQOHGLXAIQHPOV-CABCVRRESA-N 1 0 435.485 -0.506 20 5 IBBDRO CN(C)S(=O)(=O)N1CC[C@@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]2C1 ZINC001166223221 1073319610 /nfs/dbraw/zinc/31/96/10/1073319610.db2.gz IUICUVMSXPJQCR-KGLIPLIRSA-N 1 0 440.530 -0.641 20 5 IBBDRO Cn1cccc1C(=O)N[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@@H]2COC[C@H]12 ZINC001166273085 1073320012 /nfs/dbraw/zinc/32/00/12/1073320012.db2.gz VKOAQJDYZWXUMA-IIAWOOMASA-N 1 0 442.480 -0.234 20 5 IBBDRO Cn1ccnc1C(=O)N[C@H]1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)[C@@H]2CCCO[C@@H]21 ZINC001166347472 1073321028 /nfs/dbraw/zinc/32/10/28/1073321028.db2.gz JJPOYHOZPNCOIM-WOSRLPQWSA-N 1 0 428.453 -0.029 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IBBDRO C[C@H]([NH2+][C@@H]1CC[C@H](C[N+](=O)[O-])C1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001169009516 1073594588 /nfs/dbraw/zinc/59/45/88/1073594588.db2.gz WULQFYGJCOAKRD-FAYQHZLMSA-N 1 0 435.481 -0.556 20 5 IBBDRO C[C@H]([NH2+][C@H]1CC[C@@H](C[N+](=O)[O-])C1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001169009519 1073594443 /nfs/dbraw/zinc/59/44/43/1073594443.db2.gz WULQFYGJCOAKRD-GUSZCTEKSA-N 1 0 435.481 -0.556 20 5 IBBDRO C[C@H]([NH2+][C@H]1CC[C@H](C[N+](=O)[O-])C1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001169009522 1073594618 /nfs/dbraw/zinc/59/46/18/1073594618.db2.gz WULQFYGJCOAKRD-QEWYBTABSA-N 1 0 435.481 -0.556 20 5 IBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccc([N+](=O)[O-])cn1)c(N)nc2=O ZINC001169975731 1073629330 /nfs/dbraw/zinc/62/93/30/1073629330.db2.gz BBOAWOWJOLNYJD-ZDUSSCGKSA-N 1 0 446.424 -0.032 20 5 IBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ncccc1[N+](=O)[O-])c(N)nc2=O ZINC001169981364 1073634464 /nfs/dbraw/zinc/63/44/64/1073634464.db2.gz 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