smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)C(=O)c1ccc(S(=O)(=O)[N-]c2ccc([C@H](C)CC(=O)[O-])cc2)cc1 ZINC000542236471 1013193910 /nfs/dbraw/zinc/19/39/10/1013193910.db2.gz HEUHTHFREHEGSQ-OAHLLOKOSA-N -2 1 418.515 3.548 20 0 HHADML O=C([O-])C1(CC(=O)Nc2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)CCCC1 ZINC000013469679 962395324 /nfs/dbraw/zinc/39/53/24/962395324.db2.gz CQXSOWFITUUMQJ-UHFFFAOYSA-N -2 1 420.462 3.600 20 0 HHADML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)ccc1Br ZINC000057733509 965534023 /nfs/dbraw/zinc/53/40/23/965534023.db2.gz FQOXGXYTBMWTQK-UHFFFAOYSA-N -2 1 424.194 3.967 20 0 HHADML COc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(F)(F)F)c2)cc1OC ZINC000057769572 965542250 /nfs/dbraw/zinc/54/22/50/965542250.db2.gz MFFLUGOEUDXVOS-UHFFFAOYSA-N -2 1 419.377 3.530 20 0 HHADML CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)c(C(=O)[O-])c2)cc1 ZINC000058488336 965750865 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1 418.515 3.620 20 0 HHADML CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)[O-])c2)c(C(F)(F)F)c1 ZINC000064375026 967159654 /nfs/dbraw/zinc/15/96/54/967159654.db2.gz CDEQFTVQYKCVSP-UHFFFAOYSA-N -2 1 419.377 3.612 20 0 HHADML C[C@H](c1ccco1)N(C)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000097256679 969109074 /nfs/dbraw/zinc/10/90/74/969109074.db2.gz MFANXWSZJFSONH-GFCCVEGCSA-N -2 1 406.485 3.681 20 0 HHADML O=C([O-])CCCOc1ccc(S(=O)(=O)[N-]c2cccc(-c3cnco3)c2)cc1F ZINC000110208269 969637377 /nfs/dbraw/zinc/63/73/77/969637377.db2.gz WQUPLBQOVRCBAJ-UHFFFAOYSA-N -2 1 420.418 3.525 20 0 HHADML C[C@H](CCCC(=O)[O-])[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl ZINC000131881948 969973943 /nfs/dbraw/zinc/97/39/43/969973943.db2.gz UFSIJOOYEQTAAL-SSDOTTSWSA-N -2 1 419.124 3.678 20 0 HHADML C[C@@H]1CCC[C@H](NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])[C@H]1C ZINC000255958753 970612249 /nfs/dbraw/zinc/61/22/49/970612249.db2.gz ACKFJKGYPVFMRE-WWGRRREGSA-N -2 1 408.545 3.809 20 0 HHADML 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