smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000038831107 558816498 /nfs/dbraw/zinc/81/64/98/558816498.db2.gz IGBUOBCYHASXRR-QHCPKHFHSA-N 1 3 409.549 3.950 40 0 HHABHO Cc1cnccc1CN1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019239502 558858019 /nfs/dbraw/zinc/85/80/19/558858019.db2.gz JYFAVJMKALYGLJ-NZQKXSOJSA-N 1 3 410.537 3.700 40 0 HHABHO Cc1cnccc1CN1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019239502 558858021 /nfs/dbraw/zinc/85/80/21/558858021.db2.gz JYFAVJMKALYGLJ-NZQKXSOJSA-N 1 3 410.537 3.700 40 0 HHABHO O[C@]1(COc2ccccc2)CCCN(Cc2ccc(OCC[NH+]3CCCC3)cc2)C1 ZINC000585272280 559118075 /nfs/dbraw/zinc/11/80/75/559118075.db2.gz MBMTZTSIIBVNFL-RUZDIDTESA-N 1 3 410.558 3.567 40 0 HHABHO CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@H](O)Cn1ccc2ccccc21 ZINC000585274377 559118666 /nfs/dbraw/zinc/11/86/66/559118666.db2.gz VSAYJCOTSUQKNL-XMMPIXPASA-N 1 3 421.585 3.999 40 0 HHABHO c1coc(CN2CC3(C[NH+](CC4CC4)C3)[C@]3(C2)CCCN(Cc2cccnc2)CC3)c1 ZINC000306130787 568893136 /nfs/dbraw/zinc/89/31/36/568893136.db2.gz JPIQIGHNGFUKIC-RUZDIDTESA-N 1 3 420.601 3.875 40 0 HHABHO Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCC[NH+](C)C)cc3)CC2)cc1 ZINC000585270976 559116612 /nfs/dbraw/zinc/11/66/12/559116612.db2.gz DWDHDHWKKOXDTI-VWLOTQADSA-N 1 3 412.574 3.731 40 0 HHABHO Cc1ccc(OC[C@]2(O)CCC[N@@H+](Cc3ccc(OCCN(C)C)cc3)CC2)cc1 ZINC000585270976 559116614 /nfs/dbraw/zinc/11/66/14/559116614.db2.gz DWDHDHWKKOXDTI-VWLOTQADSA-N 1 3 412.574 3.731 40 0 HHABHO Cc1ccc(OC[C@]2(O)CCC[N@H+](Cc3ccc(OCCN(C)C)cc3)CC2)cc1 ZINC000585270976 559116616 /nfs/dbraw/zinc/11/66/16/559116616.db2.gz DWDHDHWKKOXDTI-VWLOTQADSA-N 1 3 412.574 3.731 40 0 HHABHO COc1ccc(NC(=O)[C@H]2C[C@@H](C3CCN(Cc4ccc(C)o4)CC3)[N@H+](C)C2)cc1 ZINC000019216577 558850434 /nfs/dbraw/zinc/85/04/34/558850434.db2.gz RTNJXWGHXBAIJY-CVDCTZTESA-N 1 3 411.546 3.768 40 0 HHABHO COc1ccc(NC(=O)[C@H]2C[C@@H](C3CCN(Cc4ccc(C)o4)CC3)[N@@H+](C)C2)cc1 ZINC000019216577 558850436 /nfs/dbraw/zinc/85/04/36/558850436.db2.gz RTNJXWGHXBAIJY-CVDCTZTESA-N 1 3 411.546 3.768 40 0 HHABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1cccs1)CC3 ZINC000096036314 559089995 /nfs/dbraw/zinc/08/99/95/559089995.db2.gz DMVRLSMLJDGJMK-NZQKXSOJSA-N 1 3 401.620 3.685 40 0 HHABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1cccs1)CC3 ZINC000096036314 559089997 /nfs/dbraw/zinc/08/99/97/559089997.db2.gz DMVRLSMLJDGJMK-NZQKXSOJSA-N 1 3 401.620 3.685 40 0 HHABHO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000038831437 558816678 /nfs/dbraw/zinc/81/66/78/558816678.db2.gz QNEUAPRLZYKDEE-UHFFFAOYSA-N 1 3 409.549 3.950 40 0 HHABHO Cc1ccc(OCC2(O)CCN(Cc3ccc(OCC[NH+]4CCCC4)cc3)CC2)cc1 ZINC000585271044 559116630 /nfs/dbraw/zinc/11/66/30/559116630.db2.gz FWWBKFKKBLJIHN-UHFFFAOYSA-N 1 3 424.585 3.876 40 0 HHABHO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000038831428 558816738 /nfs/dbraw/zinc/81/67/38/558816738.db2.gz CNXLIJWZUFLHPU-UHFFFAOYSA-N 1 3 409.549 3.950 40 0 HHABHO c1coc(CN2CC3(C[NH+](CC4CC4)C3)[C@@]3(C2)CCCN(Cc2cccnc2)CC3)c1 ZINC000306130788 568893226 /nfs/dbraw/zinc/89/32/26/568893226.db2.gz JPIQIGHNGFUKIC-VWLOTQADSA-N 1 3 420.601 3.875 40 0 HHABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccc(C)s1)CC3 ZINC000096036317 559089966 /nfs/dbraw/zinc/08/99/66/559089966.db2.gz PQHZNSPYIQNANF-XUZZJYLKSA-N 1 3 415.647 3.993 40 0 HHABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccc(C)s1)CC3 ZINC000096036317 559089968 /nfs/dbraw/zinc/08/99/68/559089968.db2.gz PQHZNSPYIQNANF-XUZZJYLKSA-N 1 3 415.647 3.993 40 0 HHABHO CC(C)C[NH+]1CCC2(CCCN(Cc3cccs3)[C@H]2CNC(=O)N(C)C)CC1 ZINC000306133293 568895411 /nfs/dbraw/zinc/89/54/11/568895411.db2.gz MHSYEFDQPGIDJI-FQEVSTJZSA-N 1 3 406.640 3.722 40 0 HHABHO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000038831106 558816515 /nfs/dbraw/zinc/81/65/15/558816515.db2.gz IGBUOBCYHASXRR-HSZRJFAPSA-N 1 3 409.549 3.950 40 0 HHABHO Cc1ccc(C[NH+]2CCC3(C[C@@H](CC(=O)NCCN(C)C)c4ccccc43)CC2)o1 ZINC000096052868 559092640 /nfs/dbraw/zinc/09/26/40/559092640.db2.gz BORLXMKKMUNUPZ-HXUWFJFHSA-N 1 3 409.574 3.677 40 0 HHABHO COc1ccc(NC(=O)[C@H]2C[C@@H](C3CCN(Cc4ccsc4)CC3)[N@H+](C)C2)cc1 ZINC000019587757 569345755 /nfs/dbraw/zinc/34/57/55/569345755.db2.gz IYRPUHSASFTWDW-UGKGYDQZSA-N 1 3 413.587 3.928 40 0 HHABHO COc1ccc(NC(=O)[C@H]2C[C@@H](C3CCN(Cc4ccsc4)CC3)[N@@H+](C)C2)cc1 ZINC000019587757 569345756 /nfs/dbraw/zinc/34/57/56/569345756.db2.gz IYRPUHSASFTWDW-UGKGYDQZSA-N 1 3 413.587 3.928 40 0 HHABHO C[NH+](C)CCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1 ZINC000585270267 559116338 /nfs/dbraw/zinc/11/63/38/559116338.db2.gz AYXLZOMWOLUFPK-DEOSSOPVSA-N 1 3 416.537 3.562 40 0 HHABHO O=C(NCc1ccccc1C[NH+]1CCCC1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000224799561 568597231 /nfs/dbraw/zinc/59/72/31/568597231.db2.gz PJUOMQQXRPGQFS-QHCPKHFHSA-N 1 3 409.549 3.950 40 0 HHABHO O=C(NCc1cccc(C[NH+]2CCCC2)c1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000038831123 558816530 /nfs/dbraw/zinc/81/65/30/558816530.db2.gz HHSPCHCUKJXFGM-QHCPKHFHSA-N 1 3 409.549 3.950 40 0 HHABHO COc1ccc(NC(=O)[C@@H]2C[C@H](C3CCN(Cc4ccc(C)o4)CC3)[N@H+](C)C2)cc1 ZINC000019216579 558850408 /nfs/dbraw/zinc/85/04/08/558850408.db2.gz RTNJXWGHXBAIJY-AUSIDOKSSA-N 1 3 411.546 3.768 40 0 HHABHO COc1ccc(NC(=O)[C@@H]2C[C@H](C3CCN(Cc4ccc(C)o4)CC3)[N@@H+](C)C2)cc1 ZINC000019216579 558850410 /nfs/dbraw/zinc/85/04/10/558850410.db2.gz RTNJXWGHXBAIJY-AUSIDOKSSA-N 1 3 411.546 3.768 40 0 HHABHO Cn1c(CN2CCCCCC2)cc(=O)c(O)c1C[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000079188750 558824524 /nfs/dbraw/zinc/82/45/24/558824524.db2.gz VWBVBJVQKCKFER-CYFREDJKSA-N 1 3 401.595 3.868 40 0 HHABHO Cn1c(CN2CCCCCC2)cc(=O)c(O)c1C[N@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000079188750 558824525 /nfs/dbraw/zinc/82/45/25/558824525.db2.gz VWBVBJVQKCKFER-CYFREDJKSA-N 1 3 401.595 3.868 40 0 HHABHO O[C@@]1(COc2ccccc2)CCCN(Cc2ccc(OCC[NH+]3CCCC3)cc2)C1 ZINC000585272283 559118114 /nfs/dbraw/zinc/11/81/14/559118114.db2.gz MBMTZTSIIBVNFL-VWLOTQADSA-N 1 3 410.558 3.567 40 0 HHABHO CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@H](O)COC1CCCCC1 ZINC000585272678 559118207 /nfs/dbraw/zinc/11/82/07/559118207.db2.gz LVVZCSLAFZUBAL-QFIPXVFZSA-N 1 3 404.595 3.693 40 0 HHABHO COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CCN(Cc4ccsc4)CC3)[N@H+](C)C2)cc1 ZINC000019587755 569345836 /nfs/dbraw/zinc/34/58/36/569345836.db2.gz IYRPUHSASFTWDW-KNQAVFIVSA-N 1 3 413.587 3.928 40 0 HHABHO COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CCN(Cc4ccsc4)CC3)[N@@H+](C)C2)cc1 ZINC000019587755 569345837 /nfs/dbraw/zinc/34/58/37/569345837.db2.gz IYRPUHSASFTWDW-KNQAVFIVSA-N 1 3 413.587 3.928 40 0 HHABHO Cc1cnccc1CN1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734295 558801200 /nfs/dbraw/zinc/80/12/00/558801200.db2.gz JYFAVJMKALYGLJ-REWPJTCUSA-N 1 3 410.537 3.700 40 0 HHABHO Cc1cnccc1CN1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000036734295 558801201 /nfs/dbraw/zinc/80/12/01/558801201.db2.gz JYFAVJMKALYGLJ-REWPJTCUSA-N 1 3 410.537 3.700 40 0 HHABHO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000224790789 568596872 /nfs/dbraw/zinc/59/68/72/568596872.db2.gz FGHHCZJPDSENFN-UHFFFAOYSA-N 1 3 409.549 3.950 40 0 HHABHO Cc1ccc(C[NH+]2CCC3(C[C@H](CC(=O)NCCN(C)C)c4ccccc43)CC2)o1 ZINC000096052867 559092658 /nfs/dbraw/zinc/09/26/58/559092658.db2.gz BORLXMKKMUNUPZ-FQEVSTJZSA-N 1 3 409.574 3.677 40 0 HHABHO CN(C)CCOc1ccc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3[NH2+]CCCCC[C@@H]32)cc1 ZINC000257242681 559284270 /nfs/dbraw/zinc/28/42/70/559284270.db2.gz IDRYFJRVTSDXCU-SDHOMARFSA-N 1 3 421.585 3.767 40 0 HHABHO CNCC(=O)N1Cc2ccccc2OC2(CCC([N@H+](C)CC3CCCCC3)CC2)C1 ZINC000257311032 568807533 /nfs/dbraw/zinc/80/75/33/568807533.db2.gz UHQGLLSJDWGVSK-UHFFFAOYSA-N 1 3 413.606 3.821 40 0 HHABHO CNCC(=O)N1Cc2ccccc2OC2(CCC([N@@H+](C)CC3CCCCC3)CC2)C1 ZINC000257311032 568807536 /nfs/dbraw/zinc/80/75/36/568807536.db2.gz UHQGLLSJDWGVSK-UHFFFAOYSA-N 1 3 413.606 3.821 40 0 HHABHO Cc1ccc([C@@]2(O)CC[C@@H]3C[N@H+](CC4CCN(Cc5ccccc5)CC4)C[C@@H]32)nc1 ZINC000019216104 558850079 /nfs/dbraw/zinc/85/00/79/558850079.db2.gz BYPUHHJEPJUCMW-RMTZWNOUSA-N 1 3 405.586 3.832 40 0 HHABHO Cc1ccc([C@@]2(O)CC[C@@H]3C[N@@H+](CC4CCN(Cc5ccccc5)CC4)C[C@@H]32)nc1 ZINC000019216104 558850081 /nfs/dbraw/zinc/85/00/81/558850081.db2.gz BYPUHHJEPJUCMW-RMTZWNOUSA-N 1 3 405.586 3.832 40 0 HHABHO CN(C)CCNC(=O)C[C@@H]1CC2(CC[NH+](Cc3cccs3)CC2)c2ccccc21 ZINC000096052859 559092627 /nfs/dbraw/zinc/09/26/27/559092627.db2.gz KWIMWRQWGYWBIU-LJQANCHMSA-N 1 3 411.615 3.837 40 0 HHABHO Cc1ccc(OCC2(O)CCN(Cc3ccc(OCC[NH+](C)C)cc3)CC2)c(C)c1 ZINC000585272755 559118212 /nfs/dbraw/zinc/11/82/12/559118212.db2.gz OJIRJEURUGMLDZ-UHFFFAOYSA-N 1 3 412.574 3.650 40 0 HHABHO CC(C)[N@@H+]1CCOC[C@@]2(CC[C@H](CNCc3cccc(-c4cccs4)n3)O2)C1 ZINC000306143800 568905052 /nfs/dbraw/zinc/90/50/52/568905052.db2.gz YMZWKSKPOPEENH-DENIHFKCSA-N 1 3 401.576 3.558 40 0 HHABHO CC(C)[N@H+]1CCOC[C@@]2(CC[C@H](CNCc3cccc(-c4cccs4)n3)O2)C1 ZINC000306143800 568905055 /nfs/dbraw/zinc/90/50/55/568905055.db2.gz YMZWKSKPOPEENH-DENIHFKCSA-N 1 3 401.576 3.558 40 0 HHABHO O[C@@]1(COc2ccccc2)CCCN(Cc2cccc(OCC[NH+]3CCCC3)c2)C1 ZINC000585279036 559119339 /nfs/dbraw/zinc/11/93/39/559119339.db2.gz BYSQSCDQCIAXDQ-VWLOTQADSA-N 1 3 410.558 3.567 40 0 HHABHO CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@H](O)COC1CCCCC1 ZINC000585272669 559118045 /nfs/dbraw/zinc/11/80/45/559118045.db2.gz LVVZCSLAFZUBAL-JOCHJYFZSA-N 1 3 404.595 3.693 40 0 HHABHO CN1CCC(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000113958289 559183603 /nfs/dbraw/zinc/18/36/03/559183603.db2.gz OEVZNLLSQDYJMG-UHFFFAOYSA-N 1 3 405.586 3.965 40 0 HHABHO O=C(NCc1ccccc1C[NH+]1CCCC1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000224799510 568597221 /nfs/dbraw/zinc/59/72/21/568597221.db2.gz PJUOMQQXRPGQFS-HSZRJFAPSA-N 1 3 409.549 3.950 40 0 HHABHO CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@H](O)Cn1ccc2ccccc21 ZINC000585274372 559118697 /nfs/dbraw/zinc/11/86/97/559118697.db2.gz VSAYJCOTSUQKNL-DEOSSOPVSA-N 1 3 421.585 3.999 40 0 HHABHO Cc1cnccc1CN1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019239503 558858060 /nfs/dbraw/zinc/85/80/60/558858060.db2.gz JYFAVJMKALYGLJ-NFBKMPQASA-N 1 3 410.537 3.700 40 0 HHABHO Cc1cnccc1CN1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019239503 558858064 /nfs/dbraw/zinc/85/80/64/558858064.db2.gz JYFAVJMKALYGLJ-NFBKMPQASA-N 1 3 410.537 3.700 40 0 HHABHO Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCC[NH+](C)C)cc3)CC2)cc1 ZINC000585270960 559116439 /nfs/dbraw/zinc/11/64/39/559116439.db2.gz DWDHDHWKKOXDTI-RUZDIDTESA-N 1 3 412.574 3.731 40 0 HHABHO Cc1ccc(OC[C@@]2(O)CCC[N@@H+](Cc3ccc(OCCN(C)C)cc3)CC2)cc1 ZINC000585270960 559116441 /nfs/dbraw/zinc/11/64/41/559116441.db2.gz DWDHDHWKKOXDTI-RUZDIDTESA-N 1 3 412.574 3.731 40 0 HHABHO Cc1ccc(OC[C@@]2(O)CCC[N@H+](Cc3ccc(OCCN(C)C)cc3)CC2)cc1 ZINC000585270960 559116442 /nfs/dbraw/zinc/11/64/42/559116442.db2.gz DWDHDHWKKOXDTI-RUZDIDTESA-N 1 3 412.574 3.731 40 0 HHABHO Cc1cnccc1CN1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734297 558801167 /nfs/dbraw/zinc/80/11/67/558801167.db2.gz JYFAVJMKALYGLJ-OFNKIYASSA-N 1 3 410.537 3.700 40 0 HHABHO Cc1cnccc1CN1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000036734297 558801168 /nfs/dbraw/zinc/80/11/68/558801168.db2.gz JYFAVJMKALYGLJ-OFNKIYASSA-N 1 3 410.537 3.700 40 0 HHABHO CN(C)CCNC(=O)C[C@H]1CC2(CC[NH+](Cc3cccs3)CC2)c2ccccc21 ZINC000096052860 559092650 /nfs/dbraw/zinc/09/26/50/559092650.db2.gz KWIMWRQWGYWBIU-IBGZPJMESA-N 1 3 411.615 3.837 40 0 HHABHO COc1ccc(NC(=O)[C@@H]2C[C@H](C3CCN(Cc4ccsc4)CC3)[N@H+](C)C2)cc1 ZINC000019587759 558940156 /nfs/dbraw/zinc/94/01/56/558940156.db2.gz IYRPUHSASFTWDW-DENIHFKCSA-N 1 3 413.587 3.928 40 0 HHABHO COc1ccc(NC(=O)[C@@H]2C[C@H](C3CCN(Cc4ccsc4)CC3)[N@@H+](C)C2)cc1 ZINC000019587759 558940159 /nfs/dbraw/zinc/94/01/59/558940159.db2.gz IYRPUHSASFTWDW-DENIHFKCSA-N 1 3 413.587 3.928 40 0 HHABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccc(F)cc1)CC3 ZINC000096036318 559090032 /nfs/dbraw/zinc/09/00/32/559090032.db2.gz YKEAPKUGPRIKNR-WIOPSUGQSA-N 1 3 413.581 3.762 40 0 HHABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccc(F)cc1)CC3 ZINC000096036318 559090034 /nfs/dbraw/zinc/09/00/34/559090034.db2.gz YKEAPKUGPRIKNR-WIOPSUGQSA-N 1 3 413.581 3.762 40 0 HHABHO C[NH+](C)CCOc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1 ZINC000585270270 559116295 /nfs/dbraw/zinc/11/62/95/559116295.db2.gz AYXLZOMWOLUFPK-XMMPIXPASA-N 1 3 416.537 3.562 40 0 HHABHO COc1ccc(NC(=O)[C@H]2C[C@H](C3CCN(Cc4ccsc4)CC3)[N@H+](C)C2)cc1 ZINC000019587761 558940167 /nfs/dbraw/zinc/94/01/67/558940167.db2.gz IYRPUHSASFTWDW-SIKLNZKXSA-N 1 3 413.587 3.928 40 0 HHABHO COc1ccc(NC(=O)[C@H]2C[C@H](C3CCN(Cc4ccsc4)CC3)[N@@H+](C)C2)cc1 ZINC000019587761 558940170 /nfs/dbraw/zinc/94/01/70/558940170.db2.gz IYRPUHSASFTWDW-SIKLNZKXSA-N 1 3 413.587 3.928 40 0 HHABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccsc1)CC3 ZINC000096036315 559090009 /nfs/dbraw/zinc/09/00/09/559090009.db2.gz XLQDZEVIHZDOSR-NZQKXSOJSA-N 1 3 401.620 3.685 40 0 HHABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccsc1)CC3 ZINC000096036315 559090010 /nfs/dbraw/zinc/09/00/10/559090010.db2.gz XLQDZEVIHZDOSR-NZQKXSOJSA-N 1 3 401.620 3.685 40 0 HHABHO CC(C)C[NH+]1CCC2(CCCN(Cc3cccs3)[C@@H]2CNC(=O)N(C)C)CC1 ZINC000306133294 568895443 /nfs/dbraw/zinc/89/54/43/568895443.db2.gz MHSYEFDQPGIDJI-HXUWFJFHSA-N 1 3 406.640 3.722 40 0 HHABHO Cn1c(CN2CCCCCC2)cc(=O)c(O)c1C[N@@H+]1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000079188753 558824591 /nfs/dbraw/zinc/82/45/91/558824591.db2.gz VWBVBJVQKCKFER-NTKDMRAZSA-N 1 3 401.595 3.868 40 0 HHABHO Cn1c(CN2CCCCCC2)cc(=O)c(O)c1C[N@H+]1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000079188753 558824594 /nfs/dbraw/zinc/82/45/94/558824594.db2.gz VWBVBJVQKCKFER-NTKDMRAZSA-N 1 3 401.595 3.868 40 0 HHABHO COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CCN(Cc4ccc(C)o4)CC3)[N@H+](C)C2)cc1 ZINC000019216575 558850401 /nfs/dbraw/zinc/85/04/01/558850401.db2.gz RTNJXWGHXBAIJY-XXBNENTESA-N 1 3 411.546 3.768 40 0 HHABHO COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CCN(Cc4ccc(C)o4)CC3)[N@@H+](C)C2)cc1 ZINC000019216575 558850402 /nfs/dbraw/zinc/85/04/02/558850402.db2.gz RTNJXWGHXBAIJY-XXBNENTESA-N 1 3 411.546 3.768 40 0 HHABHO COc1ccc(NC(=O)[C@H]2C[C@H](C3CCN(Cc4ccc(C)o4)CC3)[N@H+](C)C2)cc1 ZINC000019216581 558850469 /nfs/dbraw/zinc/85/04/69/558850469.db2.gz RTNJXWGHXBAIJY-WMZHIEFXSA-N 1 3 411.546 3.768 40 0 HHABHO COc1ccc(NC(=O)[C@H]2C[C@H](C3CCN(Cc4ccc(C)o4)CC3)[N@@H+](C)C2)cc1 ZINC000019216581 558850472 /nfs/dbraw/zinc/85/04/72/558850472.db2.gz RTNJXWGHXBAIJY-WMZHIEFXSA-N 1 3 411.546 3.768 40 0 HHABHO O[C@]1(COc2ccccc2)CCCN(Cc2cccc(OCC[NH+]3CCCC3)c2)C1 ZINC000585279034 559119310 /nfs/dbraw/zinc/11/93/10/559119310.db2.gz BYSQSCDQCIAXDQ-RUZDIDTESA-N 1 3 410.558 3.567 40 0 HHABHO O=C(NCc1cccc(C[NH+]2CCCC2)c1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000038831122 558816504 /nfs/dbraw/zinc/81/65/04/558816504.db2.gz HHSPCHCUKJXFGM-HSZRJFAPSA-N 1 3 409.549 3.950 40 0 HHABHO C[NH+](C)CCOc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1 ZINC000585273094 559117239 /nfs/dbraw/zinc/11/72/39/559117239.db2.gz QTXVUZNVJCKHCM-UHFFFAOYSA-N 1 3 418.965 3.686 40 0 HHABHO