smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]([NH3+])c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1OC ZINC000095533806 542982745 /nfs/dbraw/zinc/98/27/45/542982745.db2.gz MJSKYVHKDVHZII-HNNXBMFYSA-N 1 1 355.354 2.445 40 5 FEBBMO COc1ccc([C@H]([NH3+])c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OC ZINC000095533810 542982720 /nfs/dbraw/zinc/98/27/20/542982720.db2.gz IVUDHFCVMZGAPG-HNNXBMFYSA-N 1 1 355.354 2.445 40 5 FEBBMO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+]([C@@H]3C[C@@H]4CC[C@H]3C4)CC2)cc1 ZINC000102739276 543078835 /nfs/dbraw/zinc/07/88/35/543078835.db2.gz MBMSLTNYGHNDTP-JKIFEVAISA-N 1 1 365.455 2.090 40 5 FEBBMO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+]([C@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1 ZINC000054991909 205204867 /nfs/dbraw/zinc/20/48/67/205204867.db2.gz MBMSLTNYGHNDTP-VBQJREDUSA-N 1 1 365.455 2.090 40 5 FEBBMO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000047276228 208376577 /nfs/dbraw/zinc/37/65/77/208376577.db2.gz RYZWNLJUNUFDEM-UHFFFAOYSA-N 1 1 355.394 2.357 40 5 FEBBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000056290837 221078799 /nfs/dbraw/zinc/07/87/99/221078799.db2.gz IMTBUKOOCSTWEM-UHFFFAOYSA-N 1 1 368.393 2.235 40 5 FEBBMO O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000029882057 539867440 /nfs/dbraw/zinc/86/74/40/539867440.db2.gz SJVKMWXYCSBEKP-UHFFFAOYSA-N 1 1 369.421 2.286 40 5 FEBBMO C[NH+](C)CCCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(C2CC2)n1 ZINC000329060789 553873288 /nfs/dbraw/zinc/87/32/88/553873288.db2.gz WNVMSZWYSNSWKY-UHFFFAOYSA-N 1 1 370.457 2.082 40 5 FEBBMO C[C@@H]1C[C@H](C)C[N@H+](CCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000010544036 263366331 /nfs/dbraw/zinc/36/63/31/263366331.db2.gz SNPGUQZUEPNILJ-OKILXGFUSA-N 1 1 355.460 2.241 40 5 FEBBMO COc1ccc([C@@H]([NH3+])c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)cc1 ZINC000095533763 209079411 /nfs/dbraw/zinc/07/94/11/209079411.db2.gz GIWAGXHVAVVGJL-OAHLLOKOSA-N 1 1 355.354 2.445 40 5 FEBBMO Cc1ccccc1C[NH+]1CCN(C(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)CC1 ZINC000022289030 539693268 /nfs/dbraw/zinc/69/32/68/539693268.db2.gz XLMXNZXNAZMPQV-UHFFFAOYSA-N 1 1 371.441 2.179 40 5 FEBBMO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+]([C@H]3C[C@@H]4CC[C@H]3C4)CC2)cc1 ZINC000005522218 539412333 /nfs/dbraw/zinc/41/23/33/539412333.db2.gz MBMSLTNYGHNDTP-KEYYUXOJSA-N 1 1 365.455 2.090 40 5 FEBBMO C[C@@H]1C[C@H](C)C[N@H+](CCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000010544072 263366467 /nfs/dbraw/zinc/36/64/67/263366467.db2.gz DGAIXBZGYHLGTD-OKILXGFUSA-N 1 1 355.460 2.241 40 5 FEBBMO COc1ccc([C@H]([NH3+])c2nnc(-c3ccc(OC)c([N+](=O)[O-])c3)[nH]2)cc1 ZINC000095533758 542982797 /nfs/dbraw/zinc/98/27/97/542982797.db2.gz ARZYLNNEXOBXSF-HNNXBMFYSA-N 1 1 355.354 2.445 40 5 FEBBMO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000004142936 539377820 /nfs/dbraw/zinc/37/78/20/539377820.db2.gz KKQQBDPXSSQXFS-SQWLQELKSA-N 1 1 365.455 2.090 40 5 FEBBMO COc1ccc([C@@H]([NH3+])c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1OC ZINC000095533801 542982666 /nfs/dbraw/zinc/98/26/66/542982666.db2.gz HFVSXIDUBXNDMV-OAHLLOKOSA-N 1 1 355.354 2.445 40 5 FEBBMO COc1ccc([C@@H]([NH3+])c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1OC ZINC000095533807 542983095 /nfs/dbraw/zinc/98/30/95/542983095.db2.gz MJSKYVHKDVHZII-OAHLLOKOSA-N 1 1 355.354 2.445 40 5 FEBBMO COc1ccc([C@@H]([NH3+])c2nnc(-c3ccc(OC)c([N+](=O)[O-])c3)[nH]2)cc1 ZINC000095533759 542982704 /nfs/dbraw/zinc/98/27/04/542982704.db2.gz ARZYLNNEXOBXSF-OAHLLOKOSA-N 1 1 355.354 2.445 40 5 FEBBMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000056290820 205230065 /nfs/dbraw/zinc/23/00/65/205230065.db2.gz VOLLWHOEEGONQY-UHFFFAOYSA-N 1 1 368.393 2.235 40 5 FEBBMO Cc1cc(N2CC[NH+](C)CC2)nc(SC(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000005926378 132830816 /nfs/dbraw/zinc/83/08/16/132830816.db2.gz IFOHFAOIEWAHEI-UHFFFAOYSA-N 1 1 373.438 2.378 40 5 FEBBMO COc1cccc([C@@H]([NH3+])c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)c1 ZINC000095533621 542982655 /nfs/dbraw/zinc/98/26/55/542982655.db2.gz VWHNHNRWGPILQT-OAHLLOKOSA-N 1 1 355.354 2.445 40 5 FEBBMO C[NH+](C)CCCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(C2CC2)n1 ZINC000328984930 553859108 /nfs/dbraw/zinc/85/91/08/553859108.db2.gz HQUMNVKYVACTPU-UHFFFAOYSA-N 1 1 370.457 2.082 40 5 FEBBMO C[NH+](C)CCCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(C2CC2)n1 ZINC000329066145 553874366 /nfs/dbraw/zinc/87/43/66/553874366.db2.gz XXOIDUPAQQYPDE-UHFFFAOYSA-N 1 1 370.457 2.082 40 5 FEBBMO C[C@@H]1C[C@H](C)C[N@H+](CCCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C1 ZINC000151833390 544586087 /nfs/dbraw/zinc/58/60/87/544586087.db2.gz DSWLMHCEEXJUIX-GASCZTMLSA-N 1 1 369.487 2.382 40 5 FEBBMO COc1ccc([C@H]([NH3+])c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)cc1 ZINC000095533762 209078669 /nfs/dbraw/zinc/07/86/69/209078669.db2.gz GIWAGXHVAVVGJL-HNNXBMFYSA-N 1 1 355.354 2.445 40 5 FEBBMO C[C@@H]1C[C@H](C)C[N@H+](CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000010544076 263366291 /nfs/dbraw/zinc/36/62/91/263366291.db2.gz JGYMDXIIHOASJT-OKILXGFUSA-N 1 1 355.460 2.241 40 5 FEBBMO COc1cccc([C@H]([NH3+])c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)c1 ZINC000095533620 542982502 /nfs/dbraw/zinc/98/25/02/542982502.db2.gz VWHNHNRWGPILQT-HNNXBMFYSA-N 1 1 355.354 2.445 40 5 FEBBMO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+]([C@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000004142938 539377748 /nfs/dbraw/zinc/37/77/48/539377748.db2.gz KKQQBDPXSSQXFS-LZWOXQAQSA-N 1 1 365.455 2.090 40 5 FEBBMO COc1ccc([C@@H]([NH3+])c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OC ZINC000095533811 542983221 /nfs/dbraw/zinc/98/32/21/542983221.db2.gz IVUDHFCVMZGAPG-OAHLLOKOSA-N 1 1 355.354 2.445 40 5 FEBBMO COc1ccc([C@H]([NH3+])c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1OC ZINC000095533800 542982525 /nfs/dbraw/zinc/98/25/25/542982525.db2.gz HFVSXIDUBXNDMV-HNNXBMFYSA-N 1 1 355.354 2.445 40 5 FEBBMO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1 ZINC000054991907 221056291 /nfs/dbraw/zinc/05/62/91/221056291.db2.gz MBMSLTNYGHNDTP-JJRVBVJISA-N 1 1 365.455 2.090 40 5 FEBBMO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1cccc([N+](=O)[O-])c1 ZINC000047276389 540300860 /nfs/dbraw/zinc/30/08/60/540300860.db2.gz ZMEVIJIRLOIGEV-UHFFFAOYSA-N 1 1 355.394 2.357 40 5 FEBBMO