smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H]([NH3+])CS	ZINC000022450223	561759224	/nfs/dbraw/zinc/75/92/24/561759224.db2.gz	PGOKBMWPBDRDGN-IBXSQZDTSA-N	1	1	559.795	1.747	10	30	in-vitro	KDEEMO
CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H]([NH3+])CS	ZINC000022966901	553768861	/nfs/dbraw/zinc/76/88/61/553768861.db2.gz	PGOKBMWPBDRDGN-ZXGKGEBGSA-N	1	1	559.795	1.747	10	30	in-vitro	KDEEMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]1CCCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000111428225	571432027	/nfs/dbraw/zinc/43/20/27/571432027.db2.gz	YDMBNDUHUNWWRP-RJGXRXQPSA-N	1	1	552.636	1.023	10	30		KDEEMO