smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004228238	571686121	/nfs/dbraw/zinc/68/61/21/571686121.db2.gz	MSTNYGQPCMXVAQ-NWDGAFQWSA-N	-2	1	445.436	-0.282	40	0	endogenous,world	IBABML
[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc([O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962389	556023595	/nfs/dbraw/zinc/02/35/95/556023595.db2.gz	VCBGFHGDQFLYGC-STQMWFEESA-N	-2	1	441.462	-0.814	40	0		IBABML
[NH3+][C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc([O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962390	556023609	/nfs/dbraw/zinc/02/36/09/556023609.db2.gz	VCBGFHGDQFLYGC-QWHCGFSZSA-N	-2	1	441.462	-0.814	40	0		IBABML
[NH3+][C@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc([O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962391	556023593	/nfs/dbraw/zinc/02/35/93/556023593.db2.gz	VCBGFHGDQFLYGC-OLZOCXBDSA-N	-2	1	441.462	-0.814	40	0		IBABML
[NH3+][C@H](CCC(=O)N[C@H](CSCC(=O)c1ccc([O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962393	556023585	/nfs/dbraw/zinc/02/35/85/556023585.db2.gz	VCBGFHGDQFLYGC-CHWSQXEVSA-N	-2	1	441.462	-0.814	40	0		IBABML
O=C([O-])CN(CCN(CC(=O)[O-])c1ccccc1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000022065786	527606102	/nfs/dbraw/zinc/60/61/02/527606102.db2.gz	FZOMSGHPGOZGKU-UHFFFAOYSA-N	-5	1	441.393	-0.976	40	0	in-vitro	IBABML
Nc1nc(N)c(C(=O)CCc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000077301930	568784939	/nfs/dbraw/zinc/78/49/39/568784939.db2.gz	GQMLDZYRTDSOMZ-LLVKDONJSA-N	-3	1	431.405	-0.202	40	0	in-vitro	IBABML
COC(=O)C(=O)C(C(=O)OC)=C([O-])C(=O)Nc1cc(Cl)c(C)cc1S(=O)(=O)[O-]	ZINC000102967493	557311071	/nfs/dbraw/zinc/31/10/71/557311071.db2.gz	MISRINPOFPSLSB-JTQLQIEISA-N	-2	1	435.794	-0.066	40	0		IBABML
COC(=O)C(=O)C(C(=O)OC)=C([O-])C(=O)Nc1cc(Cl)c(C)cc1S(=O)(=O)[O-]	ZINC000102967495	557310968	/nfs/dbraw/zinc/31/09/68/557310968.db2.gz	MISRINPOFPSLSB-SNVBAGLBSA-N	-2	1	435.794	-0.066	40	0		IBABML