smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccncc2C(=O)c2c(NCC[NH+]3CCCC3)ccc(NCC[NH+]3CCCC3)c21 ZINC000022040802 563025498 /nfs/dbraw/zinc/02/54/98/563025498.db2.gz JIGYVEPELWUUGD-UHFFFAOYSA-N 2 2 433.556 2.872 10 10 IFCELP