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(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000022610694 527669779 /nfs/dbraw/zinc/66/97/79/527669779.db2.gz LSKFLGJTWVTLQZ-KRWDZBQOSA-N 1 1 485.519 -1.104 50 5 JABAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000022610697 527669349 /nfs/dbraw/zinc/66/93/49/527669349.db2.gz LSKFLGJTWVTLQZ-QGZVFWFLSA-N 1 1 485.519 -1.104 50 5 JABAMO