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([O-])C[C@@](O)(C[N+](=O)[O-])C(=O)[O-] 2047628 560186490 /nfs/dbraw/zinc/18/64/90/560186490.db2.gz MTIGFRIXIPBOPZ-RXMQYKEDSA-N -2 0 193.111 -1.447 1 5 in-vitro AABFRL