smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12 ZINC000072316202 559163426 /nfs/dbraw/zinc/16/34/26/559163426.db2.gz HFLMLZKGLUEWBU-UHFFFAOYSA-N 1 0 422.562 3.117 30 0 in-vitro HGACRO