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(C=C([O-])c1ccc([N+](=O)[O-])cc1)c1nnn[n-]1	ZINC000096915868	185129103	/nfs/dbraw/zinc/12/91/03/185129103.db2.gz	SXVANQQHEQZUCM-UHFFFAOYSA-N	-1	0	261.197	0.564	1	5		CCBFRM
O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@@H](Oc2ccc([N+](=O)[O-])cc2)O1	ZINC000028758323	171572885	/nfs/dbraw/zinc/57/28/85/171572885.db2.gz	QOFLFSIACWCTBJ-UISBYWKRSA-N	-1	0	297.219	0.020	1	5		CCBFRM
[NH3+][C@H](C(=O)[O-])[C@H](Cc1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000040379950	174250053	/nfs/dbraw/zinc/25/00/53/174250053.db2.gz	FPDMUWWSLNFNHR-IUCAKERBSA-N	-1	0	268.225	0.250	1	5		CCBFRM
O=C([O-])c1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)nn1	ZINC000585143330	624896155	/nfs/dbraw/zinc/89/61/55/624896155.db2.gz	CGKQNHBKGYBMMT-UHFFFAOYSA-N	-1	0	276.208	0.767	2	5		CCBFRM
C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)/C=C/CCC(=O)[O-]	ZINC000096094860	717140782	/nfs/dbraw/zinc/14/07/82/717140782.db2.gz	XBOISISLTCYSPV-BREXMAIKSA-O	-1	0	288.320	0.500	1	5	in-vitro	CCBFRM
[NH3+][C@H](Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])C(=O)[O-]	ZINC000013765578	170590377	/nfs/dbraw/zinc/59/03/77/170590377.db2.gz	JZHILFCUIHARMU-ZCFIWIBFSA-N	-1	0	271.185	0.163	1	5		CCBFRM
[NH3+][C@H](C(=O)[O-])[C@@H](Cc1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000040379951	174250290	/nfs/dbraw/zinc/25/02/90/174250290.db2.gz	FPDMUWWSLNFNHR-BDAKNGLRSA-N	-1	0	268.225	0.250	1	5		CCBFRM
O=C([O-])C1=C[C@@H](O)[C@H](O)[C@@H](Oc2ccc([N+](=O)[O-])cc2)O1	ZINC000040554981	174330587	/nfs/dbraw/zinc/33/05/87/174330587.db2.gz	QOFLFSIACWCTBJ-QRTLGDNMSA-N	-1	0	297.219	0.020	1	5		CCBFRM
[NH3+][C@@H](Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])C(=O)[O-]	ZINC000001903209	169762985	/nfs/dbraw/zinc/76/29/85/169762985.db2.gz	JZHILFCUIHARMU-LURJTMIESA-N	-1	0	271.185	0.163	1	5		CCBFRM
O=C([O-])CN1CC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O	ZINC000027759789	171532135	/nfs/dbraw/zinc/53/21/35/171532135.db2.gz	FRDRIOWPZUFOTH-UHFFFAOYSA-N	-1	0	293.235	0.444	1	5		CCBFRM
C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)/C=C/CCC(=O)[O-]	ZINC000096094861	717140722	/nfs/dbraw/zinc/14/07/22/717140722.db2.gz	XBOISISLTCYSPV-STUBTGCMSA-O	-1	0	288.320	0.500	1	5	in-vitro	CCBFRM
Cc1cc2nc3c(=O)[n-]c(=O)nc-3[nH]c2c([N+](=O)[O-])c1N	ZINC000004789606	170017970	/nfs/dbraw/zinc/01/79/70/170017970.db2.gz	XGBHHSJBHHCUHP-UHFFFAOYSA-N	-1	0	288.223	0.371	3	5		CCBFRM
CCC(=O)Nc1cc2[nH]c3nc(=O)[n-]c(=O)c-3nc2cc1C	ZINC000006818700	281953748	/nfs/dbraw/zinc/95/37/48/281953748.db2.gz	SRGYFBVSGMFHQM-UHFFFAOYSA-N	-1	0	299.290	0.817	1	5		CCBFRM
O=[N+]([O-])c1cc2c(cc1[C@@H](O)[P@@](=O)([O-])O)OCO2	ZINC000013558966	581101641	/nfs/dbraw/zinc/10/16/41/581101641.db2.gz	KCNUZNVDWIKYDW-QMMMGPOBSA-N	-1	0	277.125	0.492	1	5		CCBFRM
O=[N+]([O-])c1cc2c(cc1[C@H](O)[P@@](=O)([O-])O)OCO2	ZINC000013558965	581101678	/nfs/dbraw/zinc/10/16/78/581101678.db2.gz	KCNUZNVDWIKYDW-MRVPVSSYSA-N	-1	0	277.125	0.492	1	5		CCBFRM
C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCCCC(=O)[O-]	ZINC000096086034	717140704	/nfs/dbraw/zinc/14/07/04/717140704.db2.gz	BSVHAXJKBCWVDA-JTQLQIEISA-O	-1	0	290.336	0.724	1	5	in-vitro	CCBFRM
C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)/C=C/CC(=O)[O-]	ZINC000085589574	571785308	/nfs/dbraw/zinc/78/53/08/571785308.db2.gz	JXVUHLILXGZLFR-DNQSNQRASA-O	-1	0	274.293	0.110	1	5	endogenous,in-man	CCBFRM