smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)N[C@@H](Cc2ccccc2[N+](=O)[O-])C(=O)[O-])c(=O)n(C)c1=O ZINC000547901261 1070809043 /nfs/dbraw/zinc/80/90/43/1070809043.db2.gz RSKJTXIHVQTONT-JTQLQIEISA-N -1 0 412.380 -1.034 20 5 HABDRM Cn1cc(S(=O)(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c(=O)n(C)c1=O ZINC000548545389 1070846704 /nfs/dbraw/zinc/84/67/04/1070846704.db2.gz NZEZABRRBRBMGI-LLVKDONJSA-N -1 0 412.380 -1.034 20 5 HABDRM CN(CC(=O)[N-]S(=O)(=O)N1CCOCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000747756934 1071724208 /nfs/dbraw/zinc/72/42/08/1071724208.db2.gz GWNDRUXGDIZPBR-UHFFFAOYSA-N -1 0 422.441 -1.092 20 5 HABDRM CS(=O)(=O)N1CCN(CC(=O)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000778594960 1072007578 /nfs/dbraw/zinc/00/75/78/1072007578.db2.gz HIYGAFMUNBUJBF-UHFFFAOYSA-N -1 0 406.442 -1.023 20 5 HABDRM CS(=O)(=O)N1CCN(CC(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])nc2)CC1 ZINC000778663953 1072010319 /nfs/dbraw/zinc/01/03/19/1072010319.db2.gz BWYGAQPQWRIWSO-UHFFFAOYSA-N -1 0 407.430 -1.628 20 5 HABDRM Cn1c(C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])nc2)cc2c1n(C)c(=O)n(C)c2=O ZINC000789439710 1071700348 /nfs/dbraw/zinc/70/03/48/1071700348.db2.gz FGDIGXJDISZTDT-UHFFFAOYSA-N -1 0 422.379 -1.002 20 5 HABDRM CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000800551265 1072061076 /nfs/dbraw/zinc/06/10/76/1072061076.db2.gz XRAVNBIVNXHUQQ-UHFFFAOYSA-N -1 0 400.369 -1.098 20 5 HABDRM CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000813949362 1071726020 /nfs/dbraw/zinc/72/60/20/1071726020.db2.gz UUVGIVQLVSEJHT-UHFFFAOYSA-N -1 0 413.412 -1.150 20 5 HABDRM Cn1c2ncn(CC(=O)[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c(=O)n(C)c1=O ZINC000916752485 1071498809 /nfs/dbraw/zinc/49/88/09/1071498809.db2.gz HHXBMQJFGYQFDX-UHFFFAOYSA-N -1 0 422.379 -1.153 20 5 HABDRM Cn1cnc2c1c(=O)n(CC(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c(=O)n2C ZINC000916753282 1071498822 /nfs/dbraw/zinc/49/88/22/1071498822.db2.gz GCQZLYRJZGJKPB-UHFFFAOYSA-N -1 0 422.379 -1.153 20 5 HABDRM O=[N+]([O-])c1cc(Cl)cc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)n1 ZINC001161856355 1072226405 /nfs/dbraw/zinc/22/64/05/1072226405.db2.gz BXHUMOJDGVCCCR-IIPUXWFRSA-N -1 0 415.764 -1.318 20 5 HABDRM O=[N+]([O-])c1cc(Cl)cc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)n1 ZINC001161856356 1072226344 /nfs/dbraw/zinc/22/63/44/1072226344.db2.gz BXHUMOJDGVCCCR-WNETWIIESA-N -1 0 415.764 -1.318 20 5 HABDRM COc1nc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)ccc1[N+](=O)[O-] ZINC001161856456 1072226903 /nfs/dbraw/zinc/22/69/03/1072226903.db2.gz FRCKYTAQXCSIRC-SWRBICTNSA-N -1 0 411.345 -1.963 20 5 HABDRM COc1nc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)ccc1[N+](=O)[O-] ZINC001161856457 1072226799 /nfs/dbraw/zinc/22/67/99/1072226799.db2.gz FRCKYTAQXCSIRC-ZYJZCQHASA-N -1 0 411.345 -1.963 20 5 HABDRM O=[N+]([O-])c1cnc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c(Cl)c1 ZINC001161856477 1072226960 /nfs/dbraw/zinc/22/69/60/1072226960.db2.gz GFILHULMHXVTCD-UEWQFTGXSA-N -1 0 415.764 -1.318 20 5 HABDRM O=[N+]([O-])c1cnc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c(Cl)c1 ZINC001161856478 1072226869 /nfs/dbraw/zinc/22/68/69/1072226869.db2.gz GFILHULMHXVTCD-VCMDJLOCSA-N -1 0 415.764 -1.318 20 5 HABDRM Cc1c([N+](=O)[O-])cc[n+]([O-])c1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001161857455 1072228738 /nfs/dbraw/zinc/22/87/38/1072228738.db2.gz DQMVLPKMHBSLGK-CDPPZIPSSA-N -1 0 411.345 -2.424 20 5 HABDRM Cc1c([N+](=O)[O-])cc[n+]([O-])c1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001161857456 1072228733 /nfs/dbraw/zinc/22/87/33/1072228733.db2.gz DQMVLPKMHBSLGK-SANCVJEGSA-N -1 0 411.345 -2.424 20 5 HABDRM O=[N+]([O-])c1cnc(Cl)cc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001161857814 1072229212 /nfs/dbraw/zinc/22/92/12/1072229212.db2.gz OWULJXAENXQQRS-NENRSDFPSA-N -1 0 415.764 -1.318 20 5 HABDRM O=[N+]([O-])c1cnc(Cl)cc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001161857815 1072229355 /nfs/dbraw/zinc/22/93/55/1072229355.db2.gz OWULJXAENXQQRS-QVDPWDGTSA-N -1 0 415.764 -1.318 20 5 HABDRM Cc1cc(C)c([N+](=O)[O-])c(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)n1 ZINC001161857871 1072229754 /nfs/dbraw/zinc/22/97/54/1072229754.db2.gz HBAHGNGHSDGWSY-NSOMGTDFSA-N -1 0 409.373 -1.354 20 5 HABDRM Cc1cc(C)c([N+](=O)[O-])c(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)n1 ZINC001161857872 1072229810 /nfs/dbraw/zinc/22/98/10/1072229810.db2.gz HBAHGNGHSDGWSY-ZWQNNFRKSA-N -1 0 409.373 -1.354 20 5 HABDRM O=[N+]([O-])c1c(Cl)ccnc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001161858229 1072230231 /nfs/dbraw/zinc/23/02/31/1072230231.db2.gz RBCSOIHHPVQBOQ-LODYRLCVSA-N -1 0 415.764 -1.318 20 5 HABDRM O=[N+]([O-])c1c(Cl)ccnc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001161858231 1072230175 /nfs/dbraw/zinc/23/01/75/1072230175.db2.gz RBCSOIHHPVQBOQ-SDGRBYBRSA-N -1 0 415.764 -1.318 20 5 HABDRM O=[N+]([O-])c1cnc(Cl)nc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001161858343 1072230648 /nfs/dbraw/zinc/23/06/48/1072230648.db2.gz SKVMGXHVSRPVSN-BTPGUECKSA-N -1 0 416.752 -1.923 20 5 HABDRM O=[N+]([O-])c1cnc(Cl)nc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001161858344 1072230697 /nfs/dbraw/zinc/23/06/97/1072230697.db2.gz SKVMGXHVSRPVSN-DMKSXPFUSA-N -1 0 416.752 -1.923 20 5 HABDRM O=[N+]([O-])c1cc(Cl)cnc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001161858387 1072230634 /nfs/dbraw/zinc/23/06/34/1072230634.db2.gz ULUURBZYEPFWME-UEWQFTGXSA-N -1 0 415.764 -1.318 20 5 HABDRM O=[N+]([O-])c1cc(Cl)cnc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001161858388 1072230680 /nfs/dbraw/zinc/23/06/80/1072230680.db2.gz ULUURBZYEPFWME-VCMDJLOCSA-N -1 0 415.764 -1.318 20 5 HABDRM O=[N+]([O-])c1cc(Cl)nc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c1 ZINC001161858402 1072231130 /nfs/dbraw/zinc/23/11/30/1072231130.db2.gz VFVKRFRTYMVFSW-IIPUXWFRSA-N -1 0 415.764 -1.318 20 5 HABDRM O=[N+]([O-])c1cc(Cl)nc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c1 ZINC001161858403 1072231137 /nfs/dbraw/zinc/23/11/37/1072231137.db2.gz VFVKRFRTYMVFSW-WNETWIIESA-N -1 0 415.764 -1.318 20 5 HABDRM COc1cnc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)c([N+](=O)[O-])c1 ZINC001161858632 1072231721 /nfs/dbraw/zinc/23/17/21/1072231721.db2.gz NXPUUMAIOIBKEO-CDPPZIPSSA-N -1 0 411.345 -1.963 20 5 HABDRM COc1cnc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC001161858634 1072231729 /nfs/dbraw/zinc/23/17/29/1072231729.db2.gz NXPUUMAIOIBKEO-SANCVJEGSA-N -1 0 411.345 -1.963 20 5 HABDRM Cc1c(C)c([N+](=O)[O-])cnc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001161858898 1072232644 /nfs/dbraw/zinc/23/26/44/1072232644.db2.gz QBAOGVZKKVSRRH-CJJWORHMSA-N -1 0 409.373 -1.354 20 5 HABDRM Cc1c(C)c([N+](=O)[O-])cnc1N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001161858899 1072232588 /nfs/dbraw/zinc/23/25/88/1072232588.db2.gz QBAOGVZKKVSRRH-VDWIVTDKSA-N -1 0 409.373 -1.354 20 5 HABDRM COc1cc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)ncc1[N+](=O)[O-] ZINC001161858934 1072232615 /nfs/dbraw/zinc/23/26/15/1072232615.db2.gz QRZQHUVDWDQNMS-RGHQJQCBSA-N -1 0 411.345 -1.963 20 5 HABDRM COc1cc(N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)ncc1[N+](=O)[O-] ZINC001161858935 1072232621 /nfs/dbraw/zinc/23/26/21/1072232621.db2.gz QRZQHUVDWDQNMS-YNVCDSSISA-N -1 0 411.345 -1.963 20 5 HABDRM O=C(CO[C@@H](CN1CCOCC1)CS(=O)(=O)[O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1 ZINC001224797863 1072284490 /nfs/dbraw/zinc/28/44/90/1072284490.db2.gz ULKGMKDAXFJFRI-JTQLQIEISA-N -1 0 412.377 -2.317 20 5 HABDRM O=C(CO[C@H](CN1CCOCC1)CS(=O)(=O)[O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1 ZINC001224797894 1072284386 /nfs/dbraw/zinc/28/43/86/1072284386.db2.gz ULKGMKDAXFJFRI-SNVBAGLBSA-N -1 0 412.377 -2.317 20 5 HABDRM