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]([NH2+]C1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000020085384 175860066 /nfs/dbraw/zinc/86/00/66/175860066.db2.gz CZTDCCFNITYKKW-LLVKDONJSA-N 1 0 248.326 3.578 20 5 BHBDRO C[C@H]([NH2+]C1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000020085385 176829527 /nfs/dbraw/zinc/82/95/27/176829527.db2.gz CZTDCCFNITYKKW-NSHDSACASA-N 1 0 248.326 3.578 20 5 BHBDRO C[C@H]([NH2+]C1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000037176750 324394853 /nfs/dbraw/zinc/39/48/53/324394853.db2.gz VYHSSLSDTRKWTJ-NSHDSACASA-N 1 0 248.326 3.578 20 5 BHBDRO C[C@@H]([NH2+]C1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000037176752 324394524 /nfs/dbraw/zinc/39/45/24/324394524.db2.gz VYHSSLSDTRKWTJ-LLVKDONJSA-N 1 0 248.326 3.578 20 5 BHBDRO CCC[C@H]([NH2+]C1CCC1)c1cccc([N+](=O)[O-])c1 ZINC000052207752 411399817 /nfs/dbraw/zinc/39/98/17/411399817.db2.gz TUNCULJDGOWTBF-AWEZNQCLSA-N 1 0 248.326 3.578 20 5 BHBDRO CCC[C@@H]([NH2+]C1CCC1)c1cccc([N+](=O)[O-])c1 ZINC000052207755 134698746 /nfs/dbraw/zinc/69/87/46/134698746.db2.gz TUNCULJDGOWTBF-CQSZACIVSA-N 1 0 248.326 3.578 20 5 BHBDRO C[C@@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCCCCC1 ZINC000066404702 370577513 /nfs/dbraw/zinc/57/75/13/370577513.db2.gz XBFYAGYZTKLTAZ-LBPRGKRZSA-N 1 0 248.326 3.532 20 5 BHBDRO C[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCCCCC1 ZINC000066404704 370577536 /nfs/dbraw/zinc/57/75/36/370577536.db2.gz XBFYAGYZTKLTAZ-GFCCVEGCSA-N 1 0 248.326 3.532 20 5 BHBDRO CC[C@H]([NH2+]CC=C(C)C)c1cccc([N+](=O)[O-])c1 ZINC000181561574 346755126 /nfs/dbraw/zinc/75/51/26/346755126.db2.gz OFTCNXJQQJBKCX-AWEZNQCLSA-N 1 0 248.326 3.602 20 5 BHBDRO CC[C@@H]([NH2+]CC=C(C)C)c1cccc([N+](=O)[O-])c1 ZINC000181561595 346755117 /nfs/dbraw/zinc/75/51/17/346755117.db2.gz OFTCNXJQQJBKCX-CQSZACIVSA-N 1 0 248.326 3.602 20 5 BHBDRO CC(C)=CC[NH2+][C@H](C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000181840635 259365247 /nfs/dbraw/zinc/36/52/47/259365247.db2.gz OLXNONXTQUHTFN-GFCCVEGCSA-N 1 0 248.326 3.520 20 5 BHBDRO CC(C)=CC[NH2+][C@@H](C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000181840656 259365245 /nfs/dbraw/zinc/36/52/45/259365245.db2.gz OLXNONXTQUHTFN-LBPRGKRZSA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C/CC[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000184720237 398242095 /nfs/dbraw/zinc/24/20/95/398242095.db2.gz RYJKKRIQDKGXEA-ITKZLYELSA-N 1 0 248.326 3.602 20 5 BHBDRO CC/C=C/CC[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000184720259 398242409 /nfs/dbraw/zinc/24/24/09/398242409.db2.gz RYJKKRIQDKGXEA-ZYOFXKKJSA-N 1 0 248.326 3.602 20 5 BHBDRO CC(C)=CC[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1C ZINC000188457699 384958050 /nfs/dbraw/zinc/95/80/50/384958050.db2.gz GDVXDKQLKMVOGY-GFCCVEGCSA-N 1 0 248.326 3.520 20 5 BHBDRO CC(C)=CC[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1C ZINC000188457721 384957410 /nfs/dbraw/zinc/95/74/10/384957410.db2.gz GDVXDKQLKMVOGY-LBPRGKRZSA-N 1 0 248.326 3.520 20 5 BHBDRO CC[C@@H]([NH2+]C1(CC)CC1)c1cccc([N+](=O)[O-])c1 ZINC000296565958 388014250 /nfs/dbraw/zinc/01/42/50/388014250.db2.gz SOMZMYMXKCYNQK-CYBMUJFWSA-N 1 0 248.326 3.578 20 5 BHBDRO CC[C@H]([NH2+]C1(CC)CC1)c1cccc([N+](=O)[O-])c1 ZINC000296565961 388013651 /nfs/dbraw/zinc/01/36/51/388013651.db2.gz SOMZMYMXKCYNQK-ZDUSSCGKSA-N 1 0 248.326 3.578 20 5 BHBDRO CC/C=C/C[NH2+][C@H](C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000385052156 356880081 /nfs/dbraw/zinc/88/00/81/356880081.db2.gz STHJLGFYHINZCQ-BTDICHCPSA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C\C[NH2+][C@@H](C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000385052158 356879891 /nfs/dbraw/zinc/87/98/91/356879891.db2.gz STHJLGFYHINZCQ-FJOGCWAESA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C\C[NH2+][C@H](C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000385052159 356880036 /nfs/dbraw/zinc/88/00/36/356880036.db2.gz STHJLGFYHINZCQ-FOQNGQEVSA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C/C[NH2+][C@@H](C)c1ccc(C)c([N+](=O)[O-])c1 ZINC000385052160 356879959 /nfs/dbraw/zinc/87/99/59/356879959.db2.gz STHJLGFYHINZCQ-FYJFLYSWSA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C\C[NH2+][C@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000395130949 323188458 /nfs/dbraw/zinc/18/84/58/323188458.db2.gz CWAAWWCZAWIDPI-GEXIGZQTSA-N 1 0 248.326 3.602 20 5 BHBDRO CC/C=C/C[NH2+][C@@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000395130952 323188442 /nfs/dbraw/zinc/18/84/42/323188442.db2.gz CWAAWWCZAWIDPI-GJBLVYBDSA-N 1 0 248.326 3.602 20 5 BHBDRO CC/C=C\C[NH2+][C@@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000395130953 323188453 /nfs/dbraw/zinc/18/84/53/323188453.db2.gz CWAAWWCZAWIDPI-GXMNPTEKSA-N 1 0 248.326 3.602 20 5 BHBDRO CC/C=C/C[NH2+][C@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000395130956 323188473 /nfs/dbraw/zinc/18/84/73/323188473.db2.gz CWAAWWCZAWIDPI-VBROQKIQSA-N 1 0 248.326 3.602 20 5 BHBDRO CC(C)=CCC[NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000397755693 385710897 /nfs/dbraw/zinc/71/08/97/385710897.db2.gz HSVILWMWMCTQNX-GFCCVEGCSA-N 1 0 248.326 3.602 20 5 BHBDRO CC(C)=CCC[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000397755695 385711416 /nfs/dbraw/zinc/71/14/16/385711416.db2.gz HSVILWMWMCTQNX-LBPRGKRZSA-N 1 0 248.326 3.602 20 5 BHBDRO CC(C)=CCC[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000397767128 262932776 /nfs/dbraw/zinc/93/27/76/262932776.db2.gz NNQSNNRNAFIBEN-GFCCVEGCSA-N 1 0 248.326 3.602 20 5 BHBDRO CC(C)=CCC[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000397767129 385706993 /nfs/dbraw/zinc/70/69/93/385706993.db2.gz NNQSNNRNAFIBEN-LBPRGKRZSA-N 1 0 248.326 3.602 20 5 BHBDRO C[C@H](c1ccccc1[N+](=O)[O-])[NH+]1CCCCCC1 ZINC000433943694 201197477 /nfs/dbraw/zinc/19/74/77/201197477.db2.gz SBKPLTPCYFNALG-GFCCVEGCSA-N 1 0 248.326 3.532 20 5 BHBDRO C[C@@H](c1ccccc1[N+](=O)[O-])[NH+]1CCCCCC1 ZINC000433943695 201199501 /nfs/dbraw/zinc/19/95/01/201199501.db2.gz SBKPLTPCYFNALG-LBPRGKRZSA-N 1 0 248.326 3.532 20 5 BHBDRO CC/C=C/CC[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000451101295 202352570 /nfs/dbraw/zinc/35/25/70/202352570.db2.gz BYBNDJDEBRYJPY-ITKZLYELSA-N 1 0 248.326 3.602 20 5 BHBDRO CC/C=C\CC[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000451101296 202350732 /nfs/dbraw/zinc/35/07/32/202350732.db2.gz BYBNDJDEBRYJPY-RXNFCKPNSA-N 1 0 248.326 3.602 20 5 BHBDRO CC/C=C/C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1C ZINC000453303631 386737718 /nfs/dbraw/zinc/73/77/18/386737718.db2.gz AKUDDOCKPDMIRT-BTDICHCPSA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C\C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1C ZINC000453303632 386738411 /nfs/dbraw/zinc/73/84/11/386738411.db2.gz AKUDDOCKPDMIRT-FJOGCWAESA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C\C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1C ZINC000453303635 386378974 /nfs/dbraw/zinc/37/89/74/386378974.db2.gz AKUDDOCKPDMIRT-FOQNGQEVSA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C/C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1C ZINC000453303636 386379052 /nfs/dbraw/zinc/37/90/52/386379052.db2.gz AKUDDOCKPDMIRT-FYJFLYSWSA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C\CC[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000467465272 528790499 /nfs/dbraw/zinc/79/04/99/528790499.db2.gz RYJKKRIQDKGXEA-QMAVJUDZSA-N 1 0 248.326 3.602 20 5 BHBDRO CC/C=C\CC[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000467465273 528790615 /nfs/dbraw/zinc/79/06/15/528790615.db2.gz RYJKKRIQDKGXEA-RXNFCKPNSA-N 1 0 248.326 3.602 20 5 BHBDRO CC/C=C/C[NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000560351125 322986215 /nfs/dbraw/zinc/98/62/15/322986215.db2.gz YBKNNEHFDBDIBH-BTDICHCPSA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C\C[NH2+][C@@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000560351126 322986148 /nfs/dbraw/zinc/98/61/48/322986148.db2.gz YBKNNEHFDBDIBH-FJOGCWAESA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C\C[NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000560351127 322986203 /nfs/dbraw/zinc/98/62/03/322986203.db2.gz YBKNNEHFDBDIBH-FOQNGQEVSA-N 1 0 248.326 3.520 20 5 BHBDRO CC/C=C/C[NH2+][C@@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000560351128 398023796 /nfs/dbraw/zinc/02/37/96/398023796.db2.gz YBKNNEHFDBDIBH-FYJFLYSWSA-N 1 0 248.326 3.520 20 5 BHBDRO CC(C)=CC[NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000573300261 384670201 /nfs/dbraw/zinc/67/02/01/384670201.db2.gz JWLQEUDSEVCARE-GFCCVEGCSA-N 1 0 248.326 3.520 20 5 BHBDRO CC(C)=CC[NH2+][C@@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000573300262 384670494 /nfs/dbraw/zinc/67/04/94/384670494.db2.gz JWLQEUDSEVCARE-LBPRGKRZSA-N 1 0 248.326 3.520 20 5 BHBDRO