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]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000015722270 556545240 /nfs/dbraw/zinc/54/52/40/556545240.db2.gz XPMYDYSYRCLZEG-ULQDDVLXSA-N 2 0 433.557 -0.745 50 30 IBEARP