smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028707608 553843732 /nfs/dbraw/zinc/84/37/32/553843732.db2.gz CAYNQHPLZNPBIO-MNUOIFNESA-N 2 2 644.737 0.048 10 0 in-vivo KCAELP c1cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)c1 ZINC000032011412 562036724 /nfs/dbraw/zinc/03/67/24/562036724.db2.gz TWROELGOZKDRSL-UHFFFAOYSA-N 4 2 502.796 0.416 10 0 KCAELP