smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCC(=O)NNC(=O)C(=O)[O-] 1605643465 974014713 /nfs/dbraw/zinc/01/47/13/974014713.db2.gz VNWGAWKTWHENDE-UHFFFAOYSA-N -1 1 161.117 -2.823 20 50 AAGDMM