smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1oc([C@@H](O)CO)c(O)c1OC[N+]1(CCCl)CCN(CCCl)CC1 ZINC000005850161 717102798 /nfs/dbraw/zinc/10/27/98/717102798.db2.gz STQAMTVQFQWBFT-WCQYABFASA-O 0 3 400.279 -0.381 40 50 HBGBHN [O-]c1c(OC[N+]2(CCCl)CCN(CCCl)CC2)c(O)oc1[C@@H](O)CO ZINC000005850161 717102795 /nfs/dbraw/zinc/10/27/95/717102795.db2.gz STQAMTVQFQWBFT-WCQYABFASA-O 0 3 400.279 -0.381 40 50 HBGBHN