smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cc(-c2cccc(O)c2)ccc1O	ZINC000095494864	188320678	/nfs/dbraw/zinc/32/06/78/188320678.db2.gz	PAFGHSDWMQQCOA-UHFFFAOYSA-N	0	2	231.207	2.673	10	5		BFBELN
COc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1	ZINC000095494883	175034073	/nfs/dbraw/zinc/03/40/73/175034073.db2.gz	YRXRPCOYGIWLSM-UHFFFAOYSA-N	0	2	245.234	2.976	10	5		BFBELN
C[C@H](c1ccccc1Br)[N+](=O)[O-]	ZINC000082348197	177041846	/nfs/dbraw/zinc/04/18/46/177041846.db2.gz	IQCGZSRDLBHDDU-ZCFIWIBFSA-N	0	2	230.061	2.787	10	5		BFBELN
CC(c1ccccc1Br)[N+](=O)[O-]	ZINC000082348197	177041850	/nfs/dbraw/zinc/04/18/50/177041850.db2.gz	IQCGZSRDLBHDDU-ZCFIWIBFSA-N	0	2	230.061	2.787	10	5		BFBELN
COc1ccccc1-c1cc([N+](=O)[O-])ccc1O	ZINC000584611748	358275714	/nfs/dbraw/zinc/27/57/14/358275714.db2.gz	TXVQCVVPANAFEG-UHFFFAOYSA-N	0	2	245.234	2.976	10	5		BFBELN
CC(=O)c1cc(C(C)C)cc([N+](=O)[O-])c1O	ZINC000002573986	388345094	/nfs/dbraw/zinc/34/50/94/388345094.db2.gz	KXMQCCSXWFSJPC-UHFFFAOYSA-N	0	2	223.228	2.626	10	5		BFBELN
O=[N+]([O-])c1c(Cl)cc(O)cc1Cl	ZINC000034583532	347087223	/nfs/dbraw/zinc/08/72/23/347087223.db2.gz	GETDFRCRBVJZCK-UHFFFAOYSA-N	0	2	208.000	2.607	10	5		BFBELN
O=[N+]([O-])c1cc(-c2ccco2)ccc1O	ZINC000095494856	188320750	/nfs/dbraw/zinc/32/07/50/188320750.db2.gz	WVNHPGWFOXGYQU-UHFFFAOYSA-N	0	2	205.169	2.560	10	5		BFBELN
O=[N+]([O-])c1ccc(/C=C/Br)cc1O	ZINC000685963965	712343975	/nfs/dbraw/zinc/34/39/75/712343975.db2.gz	LDGGONABIKDEQU-ONEGZZNKSA-N	0	2	244.044	2.666	10	5		BFBELN
Nc1cc(C(=O)[O-])[nH+]c2c1ccc1ccccc12	ZINC000040176342	342958164	/nfs/dbraw/zinc/95/81/64/342958164.db2.gz	ITZLEMVNNNFATQ-UHFFFAOYSA-N	0	2	238.246	2.668	10	5		BFBELN
Cc1cc([N+](=O)[O-])c(C)c(Cl)c1O	ZINC000015810016	178269503	/nfs/dbraw/zinc/26/95/03/178269503.db2.gz	XNMLYIXDYXTAKD-UHFFFAOYSA-N	0	2	201.609	2.571	10	5		BFBELN
CSC(=S)Nc1ccc([N+](=O)[O-])cc1	ZINC000033649360	345807077	/nfs/dbraw/zinc/80/70/77/345807077.db2.gz	ITQUKCFFGTUWNZ-UHFFFAOYSA-N	0	2	228.298	2.655	10	5		BFBELN
O=Nc1c(O)c2cccnc2c2ncccc12	ZINC000584638789	358324660	/nfs/dbraw/zinc/32/46/60/358324660.db2.gz	OOABFCQQGFOWDV-UHFFFAOYSA-N	0	2	225.207	2.887	10	5		BFBELN
Cc1ccc(C(O)=CC(=O)C(C)C)cc1[N+](=O)[O-]	ZINC000104077741	178371883	/nfs/dbraw/zinc/37/18/83/178371883.db2.gz	PMRJOTVDNASNDM-UHFFFAOYSA-N	0	2	249.266	2.701	10	5		BFBELN
O=c1ccc2cc3ccc(O)cc3oc-2c1	ZINC000025503670	344043371	/nfs/dbraw/zinc/04/33/71/344043371.db2.gz	HXYAESYPQJYEBJ-UHFFFAOYSA-N	0	2	212.204	2.603	10	5		BFBELN
O=[N+]([O-])CSc1ccccc1Br	ZINC000306475862	360108895	/nfs/dbraw/zinc/10/88/95/360108895.db2.gz	IDIVJXNPCCICIX-UHFFFAOYSA-N	0	2	248.101	2.775	10	5		BFBELN
COc1ccc(-c2cccc([N+](=O)[O-])c2O)cc1	ZINC000217961099	344210402	/nfs/dbraw/zinc/21/04/02/344210402.db2.gz	XTTIWUQYYZCHAS-UHFFFAOYSA-N	0	2	245.234	2.976	10	5		BFBELN
COc1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1	ZINC000095494882	175233886	/nfs/dbraw/zinc/23/38/86/175233886.db2.gz	QMHHQOSZBPFBCK-UHFFFAOYSA-N	0	2	245.234	2.976	10	5		BFBELN
O=[N+]([O-])c1cc(/C=C/Br)ccc1O	ZINC000685964041	541498073	/nfs/dbraw/zinc/49/80/73/541498073.db2.gz	RCHIIDSICVEBIP-ONEGZZNKSA-N	0	2	244.044	2.666	10	5		BFBELN
C[C@@H](c1ccccc1Br)[N+](=O)[O-]	ZINC000082348196	176024291	/nfs/dbraw/zinc/02/42/91/176024291.db2.gz	IQCGZSRDLBHDDU-LURJTMIESA-N	0	2	230.061	2.787	10	5		BFBELN
CC(c1ccccc1Br)[N+](=O)[O-]	ZINC000082348196	176024293	/nfs/dbraw/zinc/02/42/93/176024293.db2.gz	IQCGZSRDLBHDDU-LURJTMIESA-N	0	2	230.061	2.787	10	5		BFBELN
O=[N+]([O-])c1cc2sc(Cl)nc2c(O)c1	ZINC000096321313	371469915	/nfs/dbraw/zinc/46/99/15/371469915.db2.gz	DARRKDLYTPTSDR-UHFFFAOYSA-N	0	2	230.632	2.564	10	5		BFBELN
O=[N+]([O-])c1cc(Oc2nccs2)ccc1O	ZINC000074942289	387482345	/nfs/dbraw/zinc/48/23/45/387482345.db2.gz	OURDDOQZOSQYKX-UHFFFAOYSA-N	0	2	238.224	2.549	10	5		BFBELN
O=[N+]([O-])c1cc(-c2ccccc2O)ccc1O	ZINC000095494863	187800565	/nfs/dbraw/zinc/80/05/65/187800565.db2.gz	CFINYVAWIDHHRA-UHFFFAOYSA-N	0	2	231.207	2.673	10	5		BFBELN
O=C([O-])c1cccc2cc3cc(O)ccc3[nH+]c21	ZINC000584635667	358319930	/nfs/dbraw/zinc/31/99/30/358319930.db2.gz	QBILXWNCOSECIN-UHFFFAOYSA-N	0	2	239.230	2.792	10	5		BFBELN