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-])c1cc([N+](=O)[O-])cc([S@](=O)[O-])c1	ZINC000675061454	538487628	/nfs/dbraw/zinc/48/76/28/538487628.db2.gz	XAODKLFSJDAKIN-UHFFFAOYSA-N	-2	0	231.185	0.874	10	5		BCBERL
[NH3+]Cc1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[nH]1	ZINC000072237740	384844544	/nfs/dbraw/zinc/84/45/44/384844544.db2.gz	PQBOBNXTCWHCFJ-UHFFFAOYSA-N	-2	0	235.203	0.544	10	5		BCBERL
Nc1c([N+](=O)[O-])ccc([O-])c1CC(=O)[O-]	ZINC000575718288	387424606	/nfs/dbraw/zinc/42/46/06/387424606.db2.gz	CUKBHZRHDPJYDE-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
Nc1ccc([N+](=O)[O-])c([O-])c1CC(=O)[O-]	ZINC000575718582	387426279	/nfs/dbraw/zinc/42/62/79/387426279.db2.gz	GQSXGNFZTYSKMA-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
O=C([O-])Cc1ccc([S@](=O)[O-])c([N+](=O)[O-])c1	ZINC000675062083	640948179	/nfs/dbraw/zinc/94/81/79/640948179.db2.gz	CTFYDYQBUCWREB-UHFFFAOYSA-N	-2	0	245.212	0.803	10	5		BCBERL
O=C([O-])C(Cc1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000001696239	357154410	/nfs/dbraw/zinc/15/44/10/357154410.db2.gz	FGLDMXBKDAHVHZ-UHFFFAOYSA-N	-2	0	239.183	0.923	10	5		BCBERL
Nc1cc([O-])c([N+](=O)[O-])cc1CC(=O)[O-]	ZINC000575719184	387424533	/nfs/dbraw/zinc/42/45/33/387424533.db2.gz	ONJLJDIWFUUYEO-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
Nc1cc([O-])c(CC(=O)[O-])cc1[N+](=O)[O-]	ZINC000575719435	387426205	/nfs/dbraw/zinc/42/62/05/387426205.db2.gz	UVQVHRYPNQTHJU-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
O=C([O-])c1ccc([S@](=O)[O-])c([N+](=O)[O-])c1	ZINC000675060073	538485949	/nfs/dbraw/zinc/48/59/49/538485949.db2.gz	RLRHOAFAFZYWQQ-UHFFFAOYSA-N	-2	0	231.185	0.874	10	5		BCBERL
O=C([O-])c1nc2ccc([O-])c([N+](=O)[O-])c2[nH]1	ZINC000035259650	188285089	/nfs/dbraw/zinc/28/50/89/188285089.db2.gz	FLKXBTKPWAETGB-UHFFFAOYSA-N	-2	0	223.144	0.875	10	5		BCBERL
O=C([O-])Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000002526747	527636995	/nfs/dbraw/zinc/63/69/95/527636995.db2.gz	AZEOSFLCWVMKLE-UHFFFAOYSA-N	-2	0	225.156	0.920	10	5		BCBERL
Nc1c(CC(=O)[O-])ccc([O-])c1[N+](=O)[O-]	ZINC000575719694	387440365	/nfs/dbraw/zinc/44/03/65/387440365.db2.gz	ZSOPIZAJLZXANP-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
O=C([O-])C(C(=O)[O-])c1csc([N+](=O)[O-])c1	ZINC000033639388	187321199	/nfs/dbraw/zinc/32/11/99/187321199.db2.gz	JDLQLJDEOAKSCD-UHFFFAOYSA-N	-2	0	231.185	0.909	10	5		BCBERL
O=C([O-])c1ccc([N+](=O)[O-])c([S@](=O)[O-])c1	ZINC000675061207	538486729	/nfs/dbraw/zinc/48/67/29/538486729.db2.gz	DBFIPRRBRCRHPZ-UHFFFAOYSA-N	-2	0	231.185	0.874	10	5		BCBERL
Nc1ccc(CC(=O)[O-])c([O-])c1[N+](=O)[O-]	ZINC000575718704	384887338	/nfs/dbraw/zinc/88/73/38/384887338.db2.gz	ITRGMYTYPSBEJN-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
Cc1ccc(P(=O)([O-])[O-])cc1[N+](=O)[O-]	ZINC000199208296	385563503	/nfs/dbraw/zinc/56/35/03/385563503.db2.gz	ZFDSSSZSCNNGHP-UHFFFAOYSA-N	-2	0	217.117	0.706	10	5		BCBERL
O=C([O-])c1cc([N+](=O)[O-])cc2[nH][n-]c(=O)c21	ZINC000014983685	363366927	/nfs/dbraw/zinc/36/69/27/363366927.db2.gz	HZBIAANWIFVSBD-UHFFFAOYSA-N	-2	0	223.144	0.875	10	5		BCBERL
NNc1nc(=O)c2c([O-])[n-]c3ccccc3c-2n1	ZINC000584625506	358294286	/nfs/dbraw/zinc/29/42/86/358294286.db2.gz	ROCFJFAERLPMGV-UHFFFAOYSA-N	-2	0	243.226	0.875	10	5		BCBERL
O=C([O-])c1cccc([S@@](=O)[O-])c1[N+](=O)[O-]	ZINC000200317246	711483931	/nfs/dbraw/zinc/48/39/31/711483931.db2.gz	GESQEAMEKFAOQF-UHFFFAOYSA-N	-2	0	231.185	0.874	10	5		BCBERL
Nc1cc(CC(=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000575719090	384891134	/nfs/dbraw/zinc/89/11/34/384891134.db2.gz	OADHPNQZLYVFJP-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
O=[N+]([O-])c1ccc([O-])c(CS(=O)(=O)[O-])c1	ZINC000031439917	351027434	/nfs/dbraw/zinc/02/74/34/351027434.db2.gz	VZGUELDCIMLXIM-UHFFFAOYSA-N	-2	0	233.201	0.688	10	5		BCBERL
O=C([O-])c1cnc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000002524993	371568919	/nfs/dbraw/zinc/56/89/19/371568919.db2.gz	JSVJKHUJIICWGR-UHFFFAOYSA-N	-2	0	212.117	0.386	10	5		BCBERL
O=c1[n-]c(-c2ccncc2)nc([O-])c1[N+](=O)[O-]	ZINC000064033893	385243987	/nfs/dbraw/zinc/24/39/87/385243987.db2.gz	JRACMSMYZHHMDR-UHFFFAOYSA-N	-2	0	234.171	0.446	10	5		BCBERL
Nc1cc(CC(=O)[O-])cc([O-])c1[N+](=O)[O-]	ZINC000575718225	387424689	/nfs/dbraw/zinc/42/46/89/387424689.db2.gz	BDQGEHQKBNYXSE-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
Nc1cc([O-])cc(CC(=O)[O-])c1[N+](=O)[O-]	ZINC000575719381	387426816	/nfs/dbraw/zinc/42/68/16/387426816.db2.gz	SKWOTWKJHKRAEB-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
COc1cc(P(=O)([O-])[O-])ccc1[N+](=O)[O-]	ZINC000148284171	343390532	/nfs/dbraw/zinc/39/05/32/343390532.db2.gz	IQADWXXOCASPSD-UHFFFAOYSA-N	-2	0	233.116	0.406	10	5		BCBERL
O=C([O-])c1cc([S@@](=O)[O-])ccc1[N+](=O)[O-]	ZINC000220148126	538536128	/nfs/dbraw/zinc/53/61/28/538536128.db2.gz	ZDFLPHQQKMAJBF-UHFFFAOYSA-N	-2	0	231.185	0.874	10	5		BCBERL
Nc1cc([O-])c([N+](=O)[O-])c(CC(=O)[O-])c1	ZINC000575719646	387440037	/nfs/dbraw/zinc/44/00/37/387440037.db2.gz	XVESLXVBZWYGHX-UHFFFAOYSA-N	-2	0	212.161	0.510	10	5		BCBERL
O=C([O-])C(C(=O)[O-])c1ccc([N+](=O)[O-])cn1	ZINC000095830711	388787795	/nfs/dbraw/zinc/78/77/95/388787795.db2.gz	JMVXWBWVEMRTFQ-UHFFFAOYSA-N	-2	0	226.144	0.243	10	5		BCBERL
O=C([O-])c1cc([N+](=O)[O-])ncc1[S-]	ZINC000300721635	360415273	/nfs/dbraw/zinc/41/52/73/360415273.db2.gz	AFHDYVHVAGZUPI-UHFFFAOYSA-N	-2	0	200.175	0.977	10	5		BCBERL
CC(C)(C)c1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000039206890	372902373	/nfs/dbraw/zinc/90/23/73/372902373.db2.gz	YQBGCKDLACWCES-UHFFFAOYSA-N	-2	0	213.193	0.681	10	5		BCBERL