smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1CCCN(/C(N)=[NH+]/O)CC1 52833376 343309326 /nfs/dbraw/zinc/30/93/26/343309326.db2.gz MRGNOBZERZDNMN-UHFFFAOYSA-N 2 1 172.232 -0.672 40 30 ABEBMP