smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]Cc1cc(C#CCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1 ZINC000028825157 563066217 /nfs/dbraw/zinc/06/62/17/563066217.db2.gz NLDYNKODZYDSNC-UHFFFAOYSA-N 1 3 435.637 4.442 1 30 in-vitro IIEFHO