smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCC[NH2+]CCNc1ccc2c3c(nn2CC[NH2+]CCO)-c2c(O)ccc(O)c2C(=O)c31 ZINC000028757788 563063504 /nfs/dbraw/zinc/06/35/04/563063504.db2.gz KWLBBALGRSTSFJ-UHFFFAOYSA-N 2 1 440.504 0.201 1 10 ICCFMP