smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1ncc([N+](=O)[O-])c1C(=O)NCCC[NH+]1CCOCC1	ZINC000022238431	171380750	/nfs/dbraw/zinc/38/07/50/171380750.db2.gz	PPADCZCVKICDID-UHFFFAOYSA-N	1	1	297.315	-0.220	40	5		CBBBMO
CN1CC[NH+](CC2=c3ccc([N+](=O)[O-])cc3=NC2)CC1	ZINC000521395890	373841203	/nfs/dbraw/zinc/84/12/03/373841203.db2.gz	IQOSIEDQEUWSLQ-UHFFFAOYSA-N	1	1	274.324	-0.374	40	5		CBBBMO
O=[N+]([O-])c1nccn1C[C@@H](O)CC[NH+]1CCOCC1	ZINC000013207652	351336023	/nfs/dbraw/zinc/33/60/23/351336023.db2.gz	LMLOFEUGYFTSBB-JTQLQIEISA-N	1	1	270.289	-0.126	40	5		CBBBMO
O=[N+]([O-])c1nccn1C[C@H](O)CC[NH+]1CCOCC1	ZINC000031769132	351377847	/nfs/dbraw/zinc/37/78/47/351377847.db2.gz	LMLOFEUGYFTSBB-SNVBAGLBSA-N	1	1	270.289	-0.126	40	5		CBBBMO
C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H]([NH3+])[C@H]3SC2)CCCC1	ZINC000016696711	351345481	/nfs/dbraw/zinc/34/54/81/351345481.db2.gz	IIVPIDBZUUAWTF-BXKDBHETSA-O	1	1	298.388	-0.192	40	5	in-vitro	CBBBMO
N=C(Nc1ncccc1[N+](=O)[O-])N1CC[NH+](CCO)CC1	ZINC000225245534	352247007	/nfs/dbraw/zinc/24/70/07/352247007.db2.gz	JEMDVIJDRSPHOS-UHFFFAOYSA-N	1	1	294.315	-0.054	40	5		CBBBMO
C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H]([NH3+])[C@@H]3SC2)CCCC1	ZINC000038316469	300876684	/nfs/dbraw/zinc/87/66/84/300876684.db2.gz	IIVPIDBZUUAWTF-SKDRFNHKSA-O	1	1	298.388	-0.192	40	5		CBBBMO