smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1cccc(-n2ccnc2)c1 ZINC000187147309 328004841 /nfs/dbraw/zinc/00/48/41/328004841.db2.gz PIXWIYIRYDPZCZ-LLVKDONJSA-N -1 1 353.338 2.372 10 5 FEBEMM C[C@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)c1cccc(-n2ccnc2)c1 ZINC000175057135 327371214 /nfs/dbraw/zinc/37/12/14/327371214.db2.gz YIIHXIMKRSTSNF-NSHDSACASA-N -1 1 353.338 2.372 10 5 FEBEMM CCN1C(=O)Cc2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000010063713 204389759 /nfs/dbraw/zinc/38/97/59/204389759.db2.gz VROQRZNYMAXAFZ-UHFFFAOYSA-N -1 1 361.379 2.305 10 5 FEBEMM CN(C)N=c1nc[n-]c(Nc2ccc(Br)cn2)c1[N+](=O)[O-] ZINC000040628691 205073934 /nfs/dbraw/zinc/07/39/34/205073934.db2.gz JONDSCIZJZAXSE-UHFFFAOYSA-N -1 1 354.168 2.174 10 5 FEBEMM Cc1ccc(Sc2nc[n-]c(=NN3CCN(C)CC3)c2[N+](=O)[O-])cc1 ZINC000040623599 208259253 /nfs/dbraw/zinc/25/92/53/208259253.db2.gz JWDYIIQLMFMOAK-UHFFFAOYSA-N -1 1 360.443 2.419 10 5 FEBEMM O=c1[n-]cnc(Nc2ccc(I)cc2)c1[N+](=O)[O-] ZINC000040649299 208262021 /nfs/dbraw/zinc/26/20/21/208262021.db2.gz SXAKFFQAQUNCFY-UHFFFAOYSA-N -1 1 358.095 2.026 10 5 FEBEMM COCc1nnc([N-]C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)s1 ZINC000040882806 208273445 /nfs/dbraw/zinc/27/34/45/208273445.db2.gz XGZGKQIOIHWZFV-UHFFFAOYSA-N -1 1 353.316 2.062 10 5 FEBEMM Cc1cc(O)ccc1N1C(=O)C[C@@H](Nc2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000102311654 209234944 /nfs/dbraw/zinc/23/49/44/209234944.db2.gz NNKPRQQZOWGSIW-CYBMUJFWSA-N -1 1 357.322 2.058 10 5 FEBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000185762317 327932034 /nfs/dbraw/zinc/93/20/34/327932034.db2.gz HESQSQJOTIIESU-HOCLYGCPSA-N -1 1 357.366 2.424 10 5 FEBEMM Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)c1C ZINC000121068846 326310608 /nfs/dbraw/zinc/31/06/08/326310608.db2.gz IVVZMHMRWXTVFU-JSGCOSHPSA-N -1 1 355.460 2.219 10 5 FEBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000185762338 327932064 /nfs/dbraw/zinc/93/20/64/327932064.db2.gz HESQSQJOTIIESU-GDBMZVCRSA-N -1 1 357.366 2.424 10 5 FEBEMM CCc1nc(C2([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCCC2)no1 ZINC000185896608 548054132 /nfs/dbraw/zinc/05/41/32/548054132.db2.gz CIYLCNHJRZSYKP-UHFFFAOYSA-N -1 1 366.399 2.288 10 5 FEBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-][C@H](CO)c1ccccc1 ZINC000158453971 326896620 /nfs/dbraw/zinc/89/66/20/326896620.db2.gz WRLHVAUWRUASPC-GFCCVEGCSA-N -1 1 356.787 2.260 10 5 FEBEMM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-][C@H](CO)c1ccccc1 ZINC000102888495 543084208 /nfs/dbraw/zinc/08/42/08/543084208.db2.gz KLCLEIGNUKEPCT-GFCCVEGCSA-N -1 1 356.787 2.260 10 5 FEBEMM CCOc1ccc(NC(=O)CSc2nc(C)cc(=O)[n-]2)c([N+](=O)[O-])c1 ZINC000006380844 539427267 /nfs/dbraw/zinc/42/72/67/539427267.db2.gz RWHCLGSXVPSQHW-UHFFFAOYSA-N -1 1 364.383 2.116 10 5 FEBEMM C[C@@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)c1cccc(-n2ccnc2)c1 ZINC000175057158 327371375 /nfs/dbraw/zinc/37/13/75/327371375.db2.gz YIIHXIMKRSTSNF-LLVKDONJSA-N -1 1 353.338 2.372 10 5 FEBEMM CC(C)[N@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1 ZINC000246217691 549081919 /nfs/dbraw/zinc/08/19/19/549081919.db2.gz PRPWOFLRZGPKHD-ZYHUDNBSSA-N -1 1 361.851 2.255 10 5 FEBEMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000226862982 548750702 /nfs/dbraw/zinc/75/07/02/548750702.db2.gz RZUFRZRAUIAHFD-UHFFFAOYSA-N -1 1 353.331 2.493 10 5 FEBEMM Cc1cc(O)ccc1N1C(=O)C[C@H](Nc2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000016901750 220195892 /nfs/dbraw/zinc/19/58/92/220195892.db2.gz NNKPRQQZOWGSIW-ZDUSSCGKSA-N -1 1 357.322 2.058 10 5 FEBEMM Cc1cccnc1[N-]c1ncnc(N(C)C2CCN(C)CC2)c1[N+](=O)[O-] ZINC000040626051 220914745 /nfs/dbraw/zinc/91/47/45/220914745.db2.gz DRJXCEXTABSOJJ-UHFFFAOYSA-N -1 1 357.418 2.362 10 5 FEBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000185762300 548032183 /nfs/dbraw/zinc/03/21/83/548032183.db2.gz HESQSQJOTIIESU-GOEBONIOSA-N -1 1 357.366 2.424 10 5 FEBEMM CC(C)[N@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000246229538 549085114 /nfs/dbraw/zinc/08/51/14/549085114.db2.gz QTWNPHMLRKSMJE-GXFFZTMASA-N -1 1 361.851 2.255 10 5 FEBEMM COC(=O)c1cnc([N-]c2cnn(Cc3ccncc3)c2)c([N+](=O)[O-])c1 ZINC000302758283 553730803 /nfs/dbraw/zinc/73/08/03/553730803.db2.gz JFZBFROCBQKOIJ-UHFFFAOYSA-N -1 1 354.326 2.160 10 5 FEBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000185762359 327931945 /nfs/dbraw/zinc/93/19/45/327931945.db2.gz HESQSQJOTIIESU-ZBFHGGJFSA-N -1 1 357.366 2.424 10 5 FEBEMM CC(C)[N@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1 ZINC000246217682 549082018 /nfs/dbraw/zinc/08/20/18/549082018.db2.gz PRPWOFLRZGPKHD-CMPLNLGQSA-N -1 1 361.851 2.255 10 5 FEBEMM CCOC(=O)c1ccccc1[N-]c1ncnc(NCCOC)c1[N+](=O)[O-] ZINC000040657011 211751965 /nfs/dbraw/zinc/75/19/65/211751965.db2.gz VDXBRRAUMGAYCY-UHFFFAOYSA-N -1 1 361.358 2.363 10 5 FEBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(OCC3CC3)nc2)s1 ZINC000159764277 545978677 /nfs/dbraw/zinc/97/86/77/545978677.db2.gz OFQZVJQISDLMHT-UHFFFAOYSA-N -1 1 369.424 2.319 10 5 FEBEMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-][C@H](CO)c1ccccc1 ZINC000158452534 672269320 /nfs/dbraw/zinc/26/93/20/672269320.db2.gz QSIQGAMAABWMNZ-GFCCVEGCSA-N -1 1 356.787 2.260 10 5 FEBEMM COC(=O)C1CCN(c2ncnc([N-]c3ccc(C)cn3)c2[N+](=O)[O-])CC1 ZINC000040660631 132948424 /nfs/dbraw/zinc/94/84/24/132948424.db2.gz HUEOFCJURKBUBF-UHFFFAOYSA-N -1 1 372.385 2.221 10 5 FEBEMM CC(C)[N@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000246229544 549085101 /nfs/dbraw/zinc/08/51/01/549085101.db2.gz QTWNPHMLRKSMJE-ZWNOBZJWSA-N -1 1 361.851 2.255 10 5 FEBEMM C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1cccc(-n2ccnc2)c1 ZINC000187147292 328004812 /nfs/dbraw/zinc/00/48/12/328004812.db2.gz PIXWIYIRYDPZCZ-NSHDSACASA-N -1 1 353.338 2.372 10 5 FEBEMM Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@@H]2C)c1C ZINC000121068672 326310640 /nfs/dbraw/zinc/31/06/40/326310640.db2.gz IVVZMHMRWXTVFU-GXTWGEPZSA-N -1 1 355.460 2.219 10 5 FEBEMM