smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1S(=O)(=O)N1CC[NH+](CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000514401897 1066226339 /nfs/dbraw/zinc/22/63/39/1066226339.db2.gz BDGIPYYLCDFOOS-UHFFFAOYSA-N 1 2 505.622 0.261 20 30 KCEDLO