smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[NH2+]C[C@@H]2NC(=O)c2ccc(O)cc2)cc1O	ZINC000003871638	561684237	/nfs/dbraw/zinc/68/42/37/561684237.db2.gz	XYUFCXJZFZPEJD-PGRDOPGGSA-N	0	2	550.520	2.146	10	0	in-vivo	KEAELN
O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[NH2+]C[C@@H]2NC(=O)c2ccc(O)cc2)cc1O	ZINC000003871639	561684269	/nfs/dbraw/zinc/68/42/69/561684269.db2.gz	XYUFCXJZFZPEJD-AVRDEDQJSA-N	0	2	550.520	2.146	10	0		KEAELN
O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1O	ZINC000003871641	561684312	/nfs/dbraw/zinc/68/43/12/561684312.db2.gz	XYUFCXJZFZPEJD-GCJKJVERSA-N	0	2	550.520	2.146	10	0		KEAELN
COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3coc4cc(O)ccc4c3=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077286264	553658448	/nfs/dbraw/zinc/65/84/48/553658448.db2.gz	OEHGYXIWHZGKDA-YYDZWWTMSA-N	0	2	570.503	2.237	10	0	in-vitro	KEAELN
O=C([O-])[C@@H]1O[C@H](OCC[NH+]2CCN(CCCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)CC2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000077292770	553659775	/nfs/dbraw/zinc/65/97/75/553659775.db2.gz	FPAXYGQWHAIDFV-NUPXYHBHSA-N	0	2	613.655	2.225	10	0	in-vitro	KEAELN
[NH3+][C@H](COCCOCCOCCOCCOCCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095483595	553702231	/nfs/dbraw/zinc/70/22/31/553702231.db2.gz	HTVDDDUIAUMLLD-AREMUKBSSA-N	0	2	531.602	2.227	10	0		KEAELN
[NH3+][C@@H](COCCOCCOCCOCCOCCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095483596	553702244	/nfs/dbraw/zinc/70/22/44/553702244.db2.gz	HTVDDDUIAUMLLD-SANMLTNESA-N	0	2	531.602	2.227	10	0		KEAELN
O=C(OC[C@@H]1O[C@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000169301607	562852949	/nfs/dbraw/zinc/85/29/49/562852949.db2.gz	SRPSJMLVXZRXTM-VHXCZSFDSA-N	0	2	557.515	2.137	10	0		KEAELN
O=C([O-])c1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253395963	572283953	/nfs/dbraw/zinc/28/39/53/572283953.db2.gz	CVOCUXOFZKIHFK-RKDXIHMYSA-N	0	2	634.730	2.069	10	0		KEAELN
O=C([O-])c1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253395963	572283952	/nfs/dbraw/zinc/28/39/52/572283952.db2.gz	CVOCUXOFZKIHFK-RKDXIHMYSA-N	0	2	634.730	2.069	10	0		KEAELN