smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CC[NH+]2CCOCC2)c1=N	ZINC000002701679	556122676	/nfs/dbraw/zinc/12/26/76/556122676.db2.gz	GDGAUFNLBATHBI-UHFFFAOYSA-N	1	2	426.477	-0.163	50	5		IBBALO
COCCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1ccccn1c2=O	ZINC000002701724	556122657	/nfs/dbraw/zinc/12/26/57/556122657.db2.gz	ZNQCJEDOXCGIQF-UHFFFAOYSA-N	1	2	426.477	-0.163	50	5		IBBALO
Cn1c2nc(N3CC[NH+](C)CC3)n(CC(=O)c3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O	ZINC000005313286	556763177	/nfs/dbraw/zinc/76/31/77/556763177.db2.gz	PLEFCPSBYKPRMV-UHFFFAOYSA-N	1	2	427.421	-0.034	50	5		IBBALO
Cn1c2nc(N3CC[NH+](C)CC3)n(CC(=O)c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O	ZINC000012427885	523928925	/nfs/dbraw/zinc/92/89/25/523928925.db2.gz	XFDGMNOQLVFOFP-UHFFFAOYSA-N	1	2	441.448	-0.023	50	5		IBBALO
C[NH+]1CCN(S(=O)(=O)c2ccc(N3CC[C@H](C(CO)CO)C3)c([N+](=O)[O-])c2)CC1	ZINC000072310952	557332986	/nfs/dbraw/zinc/33/29/86/557332986.db2.gz	CEIKWBAOTZPQLT-AWEZNQCLSA-N	1	2	428.511	-0.042	50	5		IBBALO
C[NH+]1CCN(S(=O)(=O)c2ccc(N3CC[C@@H](C(CO)CO)C3)c([N+](=O)[O-])c2)CC1	ZINC000072310953	556576948	/nfs/dbraw/zinc/57/69/48/556576948.db2.gz	CEIKWBAOTZPQLT-CQSZACIVSA-N	1	2	428.511	-0.042	50	5		IBBALO
C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)CO)CC3)c([N+](=O)[O-])c2)CC1	ZINC000089382735	568921518	/nfs/dbraw/zinc/92/15/18/568921518.db2.gz	VPGAONSYVZZVSX-UHFFFAOYSA-N	1	2	427.483	-0.828	50	5		IBBALO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1	ZINC000095349819	569361809	/nfs/dbraw/zinc/36/18/09/569361809.db2.gz	RHDCAMJGZDDWOE-UHFFFAOYSA-N	1	2	447.539	-0.298	50	5		IBBALO