smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)Nn1c(=O)c2ccccc2[nH]c1=S ZINC000198715348 569209296 /nfs/dbraw/zinc/20/92/96/569209296.db2.gz ZTTOFJATBBFLPX-UHFFFAOYSA-N -2 0 442.438 2.286 10 5 IEBERL