smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccc(N)c(I)c1 ZINC000026376598 561782168 /nfs/dbraw/zinc/78/21/68/561782168.db2.gz VJTYCMQYDRXNNY-UHFFFAOYSA-N 0 3 603.509 3.074 10 30 in-vitro KGEEHN