smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC[C@H]1C[NH2+]C[C@H]1O)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000262344876 374733222 /nfs/dbraw/zinc/73/32/22/374733222.db2.gz TZSJIMSXYVCCHV-RDDDGLTNSA-N 1 1 305.294 -0.219 10 5 DBBEMO O=C([C@H]1COCC[NH2+]1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000238011197 375047532 /nfs/dbraw/zinc/04/75/32/375047532.db2.gz YGPWNBFDMHSMAT-ZYHUDNBSSA-N 1 1 321.337 -0.009 10 5 DBBEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)c2n[nH]cc2[N+](=O)[O-])cn1 ZINC000181437900 379750014 /nfs/dbraw/zinc/75/00/14/379750014.db2.gz ALQDWOVHZPDSAP-VIFPVBQESA-N 1 1 305.298 -0.162 10 5 DBBEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)Cn2ccc([N+](=O)[O-])n2)cn1 ZINC000181411581 379750074 /nfs/dbraw/zinc/75/00/74/379750074.db2.gz JJWVZTASWYFQGK-NSHDSACASA-N 1 1 319.325 -0.302 10 5 DBBEMO C[N@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@@H]21 ZINC000153192191 381050677 /nfs/dbraw/zinc/05/06/77/381050677.db2.gz MTOCJMHIVBARRL-WDEREUQCSA-N 1 1 307.310 -0.392 10 5 DBBEMO C[N@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@H]21 ZINC000301661276 382469798 /nfs/dbraw/zinc/46/97/98/382469798.db2.gz MTOCJMHIVBARRL-GHMZBOCLSA-N 1 1 307.310 -0.392 10 5 DBBEMO C[NH+]1CCN(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000008375930 382651742 /nfs/dbraw/zinc/65/17/42/382651742.db2.gz VZSCBESJZWONNL-UHFFFAOYSA-N 1 1 315.355 -0.184 10 5 DBBEMO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000262344874 374733016 /nfs/dbraw/zinc/73/30/16/374733016.db2.gz TZSJIMSXYVCCHV-HQJQHLMTSA-N 1 1 305.294 -0.219 10 5 DBBEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)Cn2cc([N+](=O)[O-])cn2)cn1 ZINC000181364816 379750117 /nfs/dbraw/zinc/75/01/17/379750117.db2.gz VWUBALMGFJOSPQ-GFCCVEGCSA-N 1 1 319.325 -0.302 10 5 DBBEMO O=C([C@@H]1COCC[NH2+]1)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000237960060 380444768 /nfs/dbraw/zinc/44/47/68/380444768.db2.gz YGPWNBFDMHSMAT-JQWIXIFHSA-N 1 1 321.337 -0.009 10 5 DBBEMO Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@@H]2CC[N@@H+](C)C[C@H]21 ZINC000408040114 392691261 /nfs/dbraw/zinc/69/12/61/392691261.db2.gz CZSSZWDQWZJGDK-GHMZBOCLSA-N 1 1 309.326 -0.127 10 5 DBBEMO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000262344870 374732796 /nfs/dbraw/zinc/73/27/96/374732796.db2.gz TZSJIMSXYVCCHV-CPCISQLKSA-N 1 1 305.294 -0.219 10 5 DBBEMO O=C([C@H]1COCC[NH2+]1)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000238011406 380484225 /nfs/dbraw/zinc/48/42/25/380484225.db2.gz YGPWNBFDMHSMAT-CMPLNLGQSA-N 1 1 321.337 -0.009 10 5 DBBEMO O=C1OCC[C@]12CCC[N@H+]2C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000249572451 380853577 /nfs/dbraw/zinc/85/35/77/380853577.db2.gz OQYYWDKMYXEKKE-DGCLKSJQSA-N 1 1 310.310 -0.066 10 5 DBBEMO O=C1OCC[C@]12CCC[N@@H+]2C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000249572451 380853591 /nfs/dbraw/zinc/85/35/91/380853591.db2.gz OQYYWDKMYXEKKE-DGCLKSJQSA-N 1 1 310.310 -0.066 10 5 DBBEMO Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@H]2CC[N@@H+](C)C[C@@H]21 ZINC000408040116 392691507 /nfs/dbraw/zinc/69/15/07/392691507.db2.gz CZSSZWDQWZJGDK-QWRGUYRKSA-N 1 1 309.326 -0.127 10 5 DBBEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)Cn2cc([N+](=O)[O-])cn2)cn1 ZINC000181364802 379749435 /nfs/dbraw/zinc/74/94/35/379749435.db2.gz VWUBALMGFJOSPQ-LBPRGKRZSA-N 1 1 319.325 -0.302 10 5 DBBEMO Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@@H]2CC[N@@H+](C)C[C@@H]21 ZINC000408040117 220921314 /nfs/dbraw/zinc/92/13/14/220921314.db2.gz CZSSZWDQWZJGDK-WDEREUQCSA-N 1 1 309.326 -0.127 10 5 DBBEMO NC(=O)C[NH+]1CCC(Nc2ccc3ncc([N+](=O)[O-])n3n2)CC1 ZINC000301915969 138097933 /nfs/dbraw/zinc/09/79/33/138097933.db2.gz IZGGROCYVDKKMF-UHFFFAOYSA-N 1 1 319.325 -0.001 10 5 DBBEMO C[N@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@@H]21 ZINC000153192081 381050344 /nfs/dbraw/zinc/05/03/44/381050344.db2.gz MTOCJMHIVBARRL-QWRGUYRKSA-N 1 1 307.310 -0.392 10 5 DBBEMO C[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1[NH+]1CCOCC1 ZINC000173828970 382693835 /nfs/dbraw/zinc/69/38/35/382693835.db2.gz CUTCOEIDJSPATN-DGCLKSJQSA-N 1 1 323.353 -0.030 10 5 DBBEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)c2n[nH]cc2[N+](=O)[O-])cn1 ZINC000181437921 379749728 /nfs/dbraw/zinc/74/97/28/379749728.db2.gz ALQDWOVHZPDSAP-SECBINFHSA-N 1 1 305.298 -0.162 10 5 DBBEMO C[N@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@H]21 ZINC000301661277 382467622 /nfs/dbraw/zinc/46/76/22/382467622.db2.gz MTOCJMHIVBARRL-MNOVXSKESA-N 1 1 307.310 -0.392 10 5 DBBEMO C[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1[NH+]1CCOCC1 ZINC000173828980 382693817 /nfs/dbraw/zinc/69/38/17/382693817.db2.gz CUTCOEIDJSPATN-WCQYABFASA-N 1 1 323.353 -0.030 10 5 DBBEMO Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@H]2CC[N@@H+](C)C[C@H]21 ZINC000408040115 392691449 /nfs/dbraw/zinc/69/14/49/392691449.db2.gz CZSSZWDQWZJGDK-MNOVXSKESA-N 1 1 309.326 -0.127 10 5 DBBEMO C[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1[NH+]1CCOCC1 ZINC000173828946 382693990 /nfs/dbraw/zinc/69/39/90/382693990.db2.gz CUTCOEIDJSPATN-YPMHNXCESA-N 1 1 323.353 -0.030 10 5 DBBEMO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000262344877 374728348 /nfs/dbraw/zinc/72/83/48/374728348.db2.gz TZSJIMSXYVCCHV-WRWORJQWSA-N 1 1 305.294 -0.219 10 5 DBBEMO O=C1OCC[C@]12CCC[N@H+]2C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000249572453 380855303 /nfs/dbraw/zinc/85/53/03/380855303.db2.gz OQYYWDKMYXEKKE-WCQYABFASA-N 1 1 310.310 -0.066 10 5 DBBEMO O=C1OCC[C@]12CCC[N@@H+]2C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000249572453 380855312 /nfs/dbraw/zinc/85/53/12/380855312.db2.gz OQYYWDKMYXEKKE-WCQYABFASA-N 1 1 310.310 -0.066 10 5 DBBEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)Cn2ccc([N+](=O)[O-])n2)cn1 ZINC000181411596 527320933 /nfs/dbraw/zinc/32/09/33/527320933.db2.gz JJWVZTASWYFQGK-LLVKDONJSA-N 1 1 319.325 -0.302 10 5 DBBEMO O=C([C@@H]1COCC[NH2+]1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000237959852 380445262 /nfs/dbraw/zinc/44/52/62/380445262.db2.gz YGPWNBFDMHSMAT-PWSUYJOCSA-N 1 1 321.337 -0.009 10 5 DBBEMO C[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1[NH+]1CCOCC1 ZINC000173828957 382694032 /nfs/dbraw/zinc/69/40/32/382694032.db2.gz CUTCOEIDJSPATN-AAEUAGOBSA-N 1 1 323.353 -0.030 10 5 DBBEMO