smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCCCCl ZINC000104328949 717147309 /nfs/dbraw/zinc/14/73/09/717147309.db2.gz ZCBMFFBZHNUPOS-UHFFFAOYSA-N 1 0 444.168 7.488 40 50 IKGBRO