smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000015722270 556545247 /nfs/dbraw/zinc/54/52/47/556545247.db2.gz XPMYDYSYRCLZEG-ULQDDVLXSA-N 1 3 433.557 -0.745 50 30 IBEAHO