smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 ZINC000049113058 563138442 /nfs/dbraw/zinc/13/84/42/563138442.db2.gz SWTRIZHCIUWGAU-UHFFFAOYSA-N 1 0 448.531 1.579 10 10 in-man IDCERO