smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000002865660 552205201 /nfs/dbraw/zinc/20/52/01/552205201.db2.gz ZWZYMIYZZHSEOS-UHFFFAOYSA-N -2 2 536.540 2.702 50 0 KFAALL COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000003181281 552300629 /nfs/dbraw/zinc/30/06/29/552300629.db2.gz CSEWGNILBDVHHT-UHFFFAOYSA-N -2 2 536.540 2.702 50 0 KFAALL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O ZINC000008577171 553078452 /nfs/dbraw/zinc/07/84/52/553078452.db2.gz LMADZBIAOYLZDD-GOTSBHOMSA-N -2 2 571.608 2.764 50 0 in-vitro KFAALL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O ZINC000008577171 553078450 /nfs/dbraw/zinc/07/84/50/553078450.db2.gz LMADZBIAOYLZDD-GOTSBHOMSA-N -2 2 571.608 2.764 50 0 in-vitro KFAALL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)c(O)c3)cc1O)C2=O ZINC000150491140 1059763965 /nfs/dbraw/zinc/76/39/65/1059763965.db2.gz HPTWXSUJHIMJOY-UHFFFAOYSA-N -2 2 628.527 2.928 50 0 KFAALL