smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000498410382 1078573281 /nfs/dbraw/zinc/57/32/81/1078573281.db2.gz AEOIWMWMMCGTHP-UHFFFAOYSA-N 2 1 419.482 0.805 20 5 HCBDMP CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000498414914 1078583723 /nfs/dbraw/zinc/58/37/23/1078583723.db2.gz NLECFDAGHKMIKK-UHFFFAOYSA-N 2 1 420.514 0.878 20 5 HCBDMP CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000498414914 1078583712 /nfs/dbraw/zinc/58/37/12/1078583712.db2.gz NLECFDAGHKMIKK-UHFFFAOYSA-N 2 1 420.514 0.878 20 5 HCBDMP CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000498426577 1078590536 /nfs/dbraw/zinc/59/05/36/1078590536.db2.gz WSNNCNPEDPPDOE-UHFFFAOYSA-N 2 1 417.466 0.675 20 5 HCBDMP CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000498426577 1078590525 /nfs/dbraw/zinc/59/05/25/1078590525.db2.gz WSNNCNPEDPPDOE-UHFFFAOYSA-N 2 1 417.466 0.675 20 5 HCBDMP C[NH+]1CC[C@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CC[N@@H+](C)C3)c([N+](=O)[O-])c2)C1 ZINC000609826414 1078546491 /nfs/dbraw/zinc/54/64/91/1078546491.db2.gz SSLFXOJQJJRTRH-CABCVRRESA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CC[N@H+](C)C3)c([N+](=O)[O-])c2)C1 ZINC000609826414 1078546487 /nfs/dbraw/zinc/54/64/87/1078546487.db2.gz SSLFXOJQJJRTRH-CABCVRRESA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CC[N@H+](C)C3)cc2[N+](=O)[O-])C1 ZINC000609826414 1078546483 /nfs/dbraw/zinc/54/64/83/1078546483.db2.gz SSLFXOJQJJRTRH-CABCVRRESA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CC[N@@H+](C)C3)c([N+](=O)[O-])c2)C1 ZINC000609826415 1078546591 /nfs/dbraw/zinc/54/65/91/1078546591.db2.gz SSLFXOJQJJRTRH-GJZGRUSLSA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CC[N@H+](C)C3)c([N+](=O)[O-])c2)C1 ZINC000609826415 1078546587 /nfs/dbraw/zinc/54/65/87/1078546587.db2.gz SSLFXOJQJJRTRH-GJZGRUSLSA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CC[N@H+](C)C3)cc2[N+](=O)[O-])C1 ZINC000609826415 1078546582 /nfs/dbraw/zinc/54/65/82/1078546582.db2.gz SSLFXOJQJJRTRH-GJZGRUSLSA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CC[N@@H+](C)C3)c([N+](=O)[O-])c2)C1 ZINC000609826416 1078546631 /nfs/dbraw/zinc/54/66/31/1078546631.db2.gz SSLFXOJQJJRTRH-HUUCEWRRSA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CC[N@H+](C)C3)c([N+](=O)[O-])c2)C1 ZINC000609826416 1078546625 /nfs/dbraw/zinc/54/66/25/1078546625.db2.gz SSLFXOJQJJRTRH-HUUCEWRRSA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CC[N@H+](C)C3)cc2[N+](=O)[O-])C1 ZINC000609826416 1078546621 /nfs/dbraw/zinc/54/66/21/1078546621.db2.gz SSLFXOJQJJRTRH-HUUCEWRRSA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CC[N@@H+](C)C3)c([N+](=O)[O-])c2)C1 ZINC000609826417 1078546561 /nfs/dbraw/zinc/54/65/61/1078546561.db2.gz SSLFXOJQJJRTRH-LSDHHAIUSA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CC[N@H+](C)C3)c([N+](=O)[O-])c2)C1 ZINC000609826417 1078546557 /nfs/dbraw/zinc/54/65/57/1078546557.db2.gz SSLFXOJQJJRTRH-LSDHHAIUSA-N 2 1 403.483 0.958 20 5 HCBDMP C[NH+]1CC[C@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CC[N@H+](C)C3)cc2[N+](=O)[O-])C1 ZINC000609826417 1078546550 /nfs/dbraw/zinc/54/65/50/1078546550.db2.gz SSLFXOJQJJRTRH-LSDHHAIUSA-N 2 1 403.483 0.958 20 5 HCBDMP CC(C)[N@@H+](C)Cc1nn(-c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])c2c1CC[NH2+]C2 ZINC001164683562 719610175 /nfs/dbraw/zinc/61/01/75/719610175.db2.gz JTOKUBWOIJPMKI-UHFFFAOYSA-N 3 1 415.502 0.466 20 5 HCBDMP CC(C)[N@H+](C)Cc1nn(-c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])c2c1CC[NH2+]C2 ZINC001164683562 719610162 /nfs/dbraw/zinc/61/01/62/719610162.db2.gz JTOKUBWOIJPMKI-UHFFFAOYSA-N 3 1 415.502 0.466 20 5 HCBDMP O=[N+]([O-])c1c(N2C[C@@H]3C[NH+](Cc4nccs4)C[C@H]3C2)ncnc1N1CC[NH2+]CC1 ZINC001164790710 721396854 /nfs/dbraw/zinc/39/68/54/721396854.db2.gz XKNVDPHRGJCDLX-KBPBESRZSA-N 2 1 416.511 0.819 20 5 HCBDMP O=[N+]([O-])c1c(N2C[C@@H]3C[N@H+](Cc4nccs4)C[C@@H]3C2)ncnc1N1CC[NH2+]CC1 ZINC001164790711 721396597 /nfs/dbraw/zinc/39/65/97/721396597.db2.gz XKNVDPHRGJCDLX-OKILXGFUSA-N 2 1 416.511 0.819 20 5 HCBDMP O=[N+]([O-])c1c(N2C[C@@H]3C[N@@H+](Cc4nccs4)C[C@@H]3C2)ncnc1N1CC[NH2+]CC1 ZINC001164790711 721396592 /nfs/dbraw/zinc/39/65/92/721396592.db2.gz XKNVDPHRGJCDLX-OKILXGFUSA-N 2 1 416.511 0.819 20 5 HCBDMP O=[N+]([O-])c1c(N2C[C@H]3C[NH+](Cc4nccs4)C[C@@H]3C2)ncnc1N1CC[NH2+]CC1 ZINC001164790712 721396413 /nfs/dbraw/zinc/39/64/13/721396413.db2.gz XKNVDPHRGJCDLX-ZIAGYGMSSA-N 2 1 416.511 0.819 20 5 HCBDMP O=[N+]([O-])c1cnc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)nc1C1C[NH2+]C1 ZINC001164868305 721198282 /nfs/dbraw/zinc/19/82/82/721198282.db2.gz MIBYSJSQEXCWCA-DLBZAZTESA-N 2 1 411.466 0.946 20 5 HCBDMP O=[N+]([O-])c1cnc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc1C1C[NH2+]C1 ZINC001164868306 721197756 /nfs/dbraw/zinc/19/77/56/721197756.db2.gz MIBYSJSQEXCWCA-IAGOWNOFSA-N 2 1 411.466 0.946 20 5 HCBDMP O=[N+]([O-])c1cnc(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1C1C[NH2+]C1 ZINC001164868307 721196793 /nfs/dbraw/zinc/19/67/93/721196793.db2.gz MIBYSJSQEXCWCA-IRXDYDNUSA-N 2 1 411.466 0.946 20 5 HCBDMP O=[N+]([O-])c1cnc(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc1C1C[NH2+]C1 ZINC001164868308 721198271 /nfs/dbraw/zinc/19/82/71/721198271.db2.gz MIBYSJSQEXCWCA-SJORKVTESA-N 2 1 411.466 0.946 20 5 HCBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[NH+](CCOc2ccccc2)CC1 ZINC001165044276 721953482 /nfs/dbraw/zinc/95/34/82/721953482.db2.gz KURQHQMHVWOLGT-UHFFFAOYSA-N 2 1 413.482 0.995 20 5 HCBDMP