smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1Br	ZINC000073639549	191335014	/nfs/dbraw/zinc/33/50/14/191335014.db2.gz	CACIHDKNBUPYEB-SNVBAGLBSA-N	1	1	313.195	3.732	40	5		DHBBMO
C[C@@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1Br	ZINC000073639549	191335016	/nfs/dbraw/zinc/33/50/16/191335016.db2.gz	CACIHDKNBUPYEB-SNVBAGLBSA-N	1	1	313.195	3.732	40	5		DHBBMO
O=[N+]([O-])c1ccc(C[NH2+]Cc2ccccc2)c(Br)c1	ZINC000037516268	527351653	/nfs/dbraw/zinc/35/16/53/527351653.db2.gz	IVYDHBBQHYZXGE-UHFFFAOYSA-N	1	1	321.174	3.647	40	5		DHBBMO
C[N@@H+](Cc1cc([N+](=O)[O-])c([O-])c2ncccc12)C1CCCCC1	ZINC000005509856	181251302	/nfs/dbraw/zinc/25/13/02/181251302.db2.gz	AMOQMMSTNWRZJY-UHFFFAOYSA-N	1	1	315.373	3.613	40	5		DHBBMO
C[C@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1Br	ZINC000073639550	191335682	/nfs/dbraw/zinc/33/56/82/191335682.db2.gz	CACIHDKNBUPYEB-JTQLQIEISA-N	1	1	313.195	3.732	40	5		DHBBMO
C[C@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1Br	ZINC000073639550	191335685	/nfs/dbraw/zinc/33/56/85/191335685.db2.gz	CACIHDKNBUPYEB-JTQLQIEISA-N	1	1	313.195	3.732	40	5		DHBBMO
CCOC(=O)c1[nH]c2ccsc2c1C[N+]1(C)CCCCC1	ZINC000001601561	563287630	/nfs/dbraw/zinc/28/76/30/563287630.db2.gz	JOQPMGYDNPPRTL-UHFFFAOYSA-O	1	1	307.439	3.537	40	5		DHBBMO
CC1CC[NH+](Cc2ccc([N+](=O)[O-])cc2Br)CC1	ZINC000073639552	191335818	/nfs/dbraw/zinc/33/58/18/191335818.db2.gz	BSSZJBSWDNKVJQ-UHFFFAOYSA-N	1	1	313.195	3.589	40	5		DHBBMO
O=[N+]([O-])c1ccccc1C[N@H+]1CC[C@H](c2nc3ccccc3o2)C1	ZINC000035446536	563867394	/nfs/dbraw/zinc/86/73/94/563867394.db2.gz	ZTRLJWKKWVSSMJ-AWEZNQCLSA-N	1	1	323.352	3.726	40	5	biogenic,in-vitro	DHBBMO
CC[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21	ZINC000034791377	563237448	/nfs/dbraw/zinc/23/74/48/563237448.db2.gz	NPKXHGFROIMCTD-UHFFFAOYSA-O	1	1	321.356	3.931	40	5		DHBBMO
[NH3+]CC(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000053073972	563802933	/nfs/dbraw/zinc/80/29/33/563802933.db2.gz	CRWATDVLKPSTCE-UHFFFAOYSA-N	1	1	314.182	3.897	40	5		DHBBMO