smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [N-]=[N+]=N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]1O ZINC000031490113 563083415 /nfs/dbraw/zinc/08/34/15/563083415.db2.gz JPDZOZSNEDHGDF-XVFCMESISA-N -3 0 429.175 -1.300 1 10 in-vitro IACFRL