smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS/C(=C/c1ccc2ccccc2[n+]1C)N1CC[NH+](CCCO)CC1 ZINC000017174985 211181988 /nfs/dbraw/zinc/18/19/88/211181988.db2.gz XDYWKQMBCXHYQV-UHFFFAOYSA-N 2 1 358.531 2.326 40 10 FECBMP