smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C1N[C@H]2[C@H](COC(=O)NS(=O)(=O)[O-])NC(=[NH2+])N3CCC(O)(O)[C@]23N1 ZINC000014691886 206261468 /nfs/dbraw/zinc/26/14/68/206261468.db2.gz JKKCSFJSULZNDN-HGRQIUPRSA-N 1 2 379.355 -4.004 10 30 in-vitro GAEELO