smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=S)N=NC1c2cc(OCC[NH+]3CCOCC3)ccc2-c2ccc(OCC[NH+]3CCOCC3)cc21 ZINC000013136501 553453076 /nfs/dbraw/zinc/45/30/76/553453076.db2.gz VWTYTVOZWMPXBO-UHFFFAOYSA-N 2 2 511.648 2.086 50 30 KEEALP