smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21 ZINC000003794794 555946615 /nfs/dbraw/zinc/94/66/15/555946615.db2.gz KKZJGLLVHKMTCM-UHFFFAOYSA-N 2 0 444.488 -0.139 50 10 fda IBCARP