smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C(C[NH3+])Nc1cccc(C[NH3+])c1 13780454 171028091 /nfs/dbraw/zinc/02/80/91/171028091.db2.gz BWNWOGRCONOOAQ-UHFFFAOYSA-N 2 1 178.239 0.093 1 30 ACEFMP