smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NC(=NNc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C(C[P@](=O)([O-])O)=C(C=O)C1=O ZINC000013861572 563002489 /nfs/dbraw/zinc/00/24/89/563002489.db2.gz BEUAGQZJDAPBKT-WUKNDPDISA-N -3 1 495.384 1.495 1 10 JDCFML