smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(=[NH2+])NCC)cc3)o2)cc1 ZINC000005963498 560203938 /nfs/dbraw/zinc/20/39/38/560203938.db2.gz UDRBFQQQLONWPG-UHFFFAOYSA-N 2 0 360.461 4.064 10 30 in-vitro FIEERP