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-])C[C@@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000105751905	186070734	/nfs/dbraw/zinc/07/07/34/186070734.db2.gz	YRONLHYSTHKATF-SECBINFHSA-N	-2	0	296.235	0.181	10	5		CCBERL
O=C([O-])C[C@H](Nc1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000124327486	527634517	/nfs/dbraw/zinc/63/45/17/527634517.db2.gz	RWSDSNMBLLDYCJ-ZETCQYMHSA-N	-2	0	254.198	0.935	10	5		CCBERL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nnc[nH]2)ccc1[O-]	ZINC000061844816	527340056	/nfs/dbraw/zinc/34/00/56/527340056.db2.gz	BWNTXWKPRVVRHS-UHFFFAOYSA-N	-2	0	285.241	0.219	10	5		CCBERL
Cc1c(N(CC(=O)[O-])CC(=O)[O-])cccc1[N+](=O)[O-]	ZINC000104343964	185976483	/nfs/dbraw/zinc/97/64/83/185976483.db2.gz	QWJOQAXVQHMWGP-UHFFFAOYSA-N	-2	0	268.225	0.879	10	5		CCBERL
O=C([O-])c1cc([N+](=O)[O-])ccc1NC(=O)c1nnn[n-]1	ZINC000022205377	171372477	/nfs/dbraw/zinc/37/24/77/171372477.db2.gz	WUFSNUIDRZCYMA-UHFFFAOYSA-N	-2	0	278.184	0.058	10	5		CCBERL
O=C([O-])C[C@H](Nc1ccc([N+](=O)[O-])cn1)C(=O)[O-]	ZINC000020278764	171132696	/nfs/dbraw/zinc/13/26/96/171132696.db2.gz	QPHGIWGTOPLPEW-LURJTMIESA-N	-2	0	255.186	0.330	10	5		CCBERL
Cn1c2ccccc2c(C(=O)[O-])c2c(=O)[n-]c(=O)nc1-2	ZINC000006423705	170200092	/nfs/dbraw/zinc/20/00/92/170200092.db2.gz	KYGBZGRGDAHKES-UHFFFAOYSA-N	-2	0	271.232	0.837	10	5		CCBERL
O=C([O-])C[C@@H](Nc1ccc([N+](=O)[O-])cn1)C(=O)[O-]	ZINC000020278762	171132966	/nfs/dbraw/zinc/13/29/66/171132966.db2.gz	QPHGIWGTOPLPEW-ZCFIWIBFSA-N	-2	0	255.186	0.330	10	5		CCBERL
COc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)CC(=O)[O-]	ZINC000037464139	173225299	/nfs/dbraw/zinc/22/52/99/173225299.db2.gz	HJNDGYZJIWLUEU-UHFFFAOYSA-N	-2	0	290.253	0.430	10	5		CCBERL
O=C([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C(=O)[O-]	ZINC000022010355	304227837	/nfs/dbraw/zinc/22/78/37/304227837.db2.gz	MJJVUJBKOFXFJW-UHFFFAOYSA-N	-2	0	256.126	0.899	10	5		CCBERL
O=C([O-])C[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000105751903	186070422	/nfs/dbraw/zinc/07/04/22/186070422.db2.gz	YRONLHYSTHKATF-VIFPVBQESA-N	-2	0	296.235	0.181	10	5		CCBERL
O=C([O-])/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000216636082	351943373	/nfs/dbraw/zinc/94/33/73/351943373.db2.gz	RRPTXYQMIDPGEW-ARJAWSKDSA-N	-2	0	280.192	0.872	10	5		CCBERL
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)CC(=O)[O-]	ZINC000020443726	171205576	/nfs/dbraw/zinc/20/55/76/171205576.db2.gz	DWZTYDJUGRWVBG-UHFFFAOYSA-N	-2	0	290.253	0.430	10	5		CCBERL
O=C([O-])CN(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1F	ZINC000104333437	185972756	/nfs/dbraw/zinc/97/27/56/185972756.db2.gz	VCUOKRLEQWHMGU-UHFFFAOYSA-N	-2	0	272.188	0.710	10	5		CCBERL
O=C([O-])c1cc([N+](=O)[O-])c(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000034514323	304227668	/nfs/dbraw/zinc/22/76/68/304227668.db2.gz	MUFZXBPNVPXWAV-UHFFFAOYSA-N	-2	0	256.126	0.899	10	5		CCBERL
O=C([O-])C[C@@H](Nc1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000124327708	527626277	/nfs/dbraw/zinc/62/62/77/527626277.db2.gz	RWSDSNMBLLDYCJ-SSDOTTSWSA-N	-2	0	254.198	0.935	10	5		CCBERL
O=C([O-])c1cccc2[nH]c3nc(=O)[n-]c(=O)c-3nc21	ZINC000057353867	304266493	/nfs/dbraw/zinc/26/64/93/304266493.db2.gz	CJJQRVFVHNUQAT-UHFFFAOYSA-N	-2	0	258.193	0.270	10	5		CCBERL
O=C([O-])C(=O)Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000001529911	560181196	/nfs/dbraw/zinc/18/11/96/560181196.db2.gz	AIXYOVZVCBPJAR-UHFFFAOYSA-N	-2	0	270.153	0.405	10	5	in-vitro	CCBERL
O=C([O-])Cn1cc(C(=O)[O-])c(=O)c2ccc([N+](=O)[O-])cc21	ZINC000053994967	304090960	/nfs/dbraw/zinc/09/09/60/304090960.db2.gz	WEDXOCHMKDLHBT-UHFFFAOYSA-N	-2	0	292.203	0.693	10	5		CCBERL
O=[N+]([O-])c1ccc(OP(=O)([O-])[O-])c([N+](=O)[O-])c1	ZINC000006092168	348003358	/nfs/dbraw/zinc/00/33/58/348003358.db2.gz	OABKEGPGBFWYDX-UHFFFAOYSA-N	-2	0	264.086	0.975	10	5		CCBERL
O=C([O-])c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C(=O)[O-]	ZINC000057353668	304285190	/nfs/dbraw/zinc/28/51/90/304285190.db2.gz	CACILOWYFYOKDZ-UHFFFAOYSA-N	-2	0	278.180	0.572	10	5		CCBERL