smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1[N+](=O)[O-] ZINC000013514853 560218153 /nfs/dbraw/zinc/21/81/53/560218153.db2.gz LVLPVLNNXRTCHP-RRKCRQDMSA-N -2 1 353.180 -1.798 10 5 in-vitro FABEML