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](O)[C@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12	ZINC000027761599	717115271	/nfs/dbraw/zinc/11/52/71/717115271.db2.gz	XWDGKNTYBVTEEY-IWDSHLGQSA-N	0	0	287.312	-0.951	1	5		CBBFRN
C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@@H](CO)OC=O	ZINC000094437778	717138422	/nfs/dbraw/zinc/13/84/22/717138422.db2.gz	WOBXACRJIURDTO-SECBINFHSA-O	0	0	286.241	-0.640	1	5	in-vitro,metabolite	CBBFRN
C[C@H](O)[C@](C)(O)C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12	ZINC000253713895	717168413	/nfs/dbraw/zinc/16/84/13/717168413.db2.gz	XWDGKNTYBVTEEY-VMFDRLBMSA-N	0	0	287.312	-0.951	1	5		CBBFRN
Cc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000001199551	351302960	/nfs/dbraw/zinc/30/29/60/351302960.db2.gz	YPSRIGRTTBFRQB-QCNOEVLYSA-N	0	0	284.268	-0.246	1	5		CBBFRN
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000003897403	351315700	/nfs/dbraw/zinc/31/57/00/351315700.db2.gz	YPSRIGRTTBFRQB-WHOHXGKFSA-N	0	0	284.268	-0.246	1	5		CBBFRN
COC1=CC[C@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C2	ZINC000020477973	292150826	/nfs/dbraw/zinc/15/08/26/292150826.db2.gz	VRXYKYLSCIYEGS-MNOVXSKESA-N	0	0	287.272	-0.351	2	5		CBBFRN
C[C@H](O)[C@@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12	ZINC000027761591	717115265	/nfs/dbraw/zinc/11/52/65/717115265.db2.gz	XWDGKNTYBVTEEY-FJJOCYTESA-N	0	0	287.312	-0.951	1	5		CBBFRN
CNC(=O)OCC1=CC[N+](C)([O-])[C@@H]1COC(=O)NC	ZINC000026265769	717113994	/nfs/dbraw/zinc/11/39/94/717113994.db2.gz	WBVCGCRZXIKUQL-UCWRFOARSA-N	0	0	273.289	-0.049	1	5		CBBFRN
CNC(=O)OCC1=CC[N@@+](C)([O-])[C@@H]1COC(=O)NC	ZINC000253710345	717168276	/nfs/dbraw/zinc/16/82/76/717168276.db2.gz	WBVCGCRZXIKUQL-YMTOWFKASA-N	0	0	273.289	-0.049	1	5		CBBFRN
Cc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000005394434	170094439	/nfs/dbraw/zinc/09/44/39/170094439.db2.gz	YPSRIGRTTBFRQB-WYUUTHIRSA-N	0	0	284.268	-0.246	1	5		CBBFRN
Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000000221736	169579538	/nfs/dbraw/zinc/57/95/38/169579538.db2.gz	BVNURZFNVCUFJC-IRCOFANPSA-N	0	0	284.268	-0.246	1	5		CBBFRN
Cc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000003897402	351315288	/nfs/dbraw/zinc/31/52/88/351315288.db2.gz	YPSRIGRTTBFRQB-USZNOCQGSA-N	0	0	284.268	-0.246	1	5		CBBFRN
COc1nc(CO)c([N+](=O)[O-])c(N2CCOCC2)n1	ZINC000027861092	537134326	/nfs/dbraw/zinc/13/43/26/537134326.db2.gz	MBZAETPMRVYKCK-UHFFFAOYSA-N	0	0	270.245	-0.278	1	5		CBBFRN
CNC(=O)OCC1=CC[N@@+](C)([O-])[C@H]1COC(=O)NC	ZINC000253710334	717168419	/nfs/dbraw/zinc/16/84/19/717168419.db2.gz	WBVCGCRZXIKUQL-LKFCYVNXSA-N	0	0	273.289	-0.049	1	5		CBBFRN
Cc1ccc([N+](=O)[O-])c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	ZINC000004185655	169942016	/nfs/dbraw/zinc/94/20/16/169942016.db2.gz	JXVQQJXIAAZNPX-IRCOFANPSA-N	0	0	284.268	-0.246	2	5		CBBFRN
C[C@H](O)[C@](C)(O)C(=O)OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12	ZINC000253713881	717168352	/nfs/dbraw/zinc/16/83/52/717168352.db2.gz	XWDGKNTYBVTEEY-NDHOYJIESA-N	0	0	287.312	-0.951	1	5		CBBFRN
NC(N)=NNS(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1	ZINC000013808150	170596532	/nfs/dbraw/zinc/59/65/32/170596532.db2.gz	MWTFWHVHIYVOGN-UHFFFAOYSA-N	0	0	293.692	-0.075	1	5		CBBFRN
CNC(=O)OCC1=CC[N@+](C)([O-])[C@H]1COC(=O)NC	ZINC000253710343	717168421	/nfs/dbraw/zinc/16/84/21/717168421.db2.gz	WBVCGCRZXIKUQL-XPTSAGLGSA-N	0	0	273.289	-0.049	1	5		CBBFRN
Cn1cccc1C(=O)O[C@@H]1[C@@H](O)[C@H]2C[C@@H](O)C[C@@H]1[N+]2(C)[O-]	ZINC000238768224	717163239	/nfs/dbraw/zinc/16/32/39/717163239.db2.gz	VRSIVUUYRMEKOA-CCJWDZMXSA-N	0	0	296.323	-0.239	1	5		CBBFRN
O=C(CO)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000002014949	351306448	/nfs/dbraw/zinc/30/64/48/351306448.db2.gz	BZEQYQTWTWMDNK-KOLCDFICSA-N	0	0	270.241	-0.902	1	5		CBBFRN
O=C(CO)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000002014951	351306774	/nfs/dbraw/zinc/30/67/74/351306774.db2.gz	BZEQYQTWTWMDNK-ONGXEEELSA-N	0	0	270.241	-0.902	1	5		CBBFRN
Cc1ccc([N+](=O)[O-])c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	ZINC000004185661	169941981	/nfs/dbraw/zinc/94/19/81/169941981.db2.gz	JXVQQJXIAAZNPX-WHOHXGKFSA-N	0	0	284.268	-0.246	2	5		CBBFRN
C[C@@H](O)[C@@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12	ZINC000027761584	717115312	/nfs/dbraw/zinc/11/53/12/717115312.db2.gz	XWDGKNTYBVTEEY-NDYFCNDZSA-N	0	0	287.312	-0.951	1	5		CBBFRN
C[C@H](O)[C@@](C)(O)C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12	ZINC000253713889	717168188	/nfs/dbraw/zinc/16/81/88/717168188.db2.gz	XWDGKNTYBVTEEY-UZSHPPCKSA-N	0	0	287.312	-0.951	1	5		CBBFRN
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000003898610	169922262	/nfs/dbraw/zinc/92/22/62/169922262.db2.gz	NOKJZZUEVOXWAS-WHOHXGKFSA-N	0	0	284.268	-0.246	2	5		CBBFRN
O=c1[nH]c2cc([N+](=O)[O-])c(-n3cncn3)cc2n(O)c1=O	ZINC000013759254	581101753	/nfs/dbraw/zinc/10/17/53/581101753.db2.gz	WEALAXMZWOZCHH-UHFFFAOYSA-N	0	0	290.195	-0.584	1	5		CBBFRN
Cc1ncc([N+](=O)[O-])n1CCNCc1no[n+]([O-])c1C	ZINC000040421279	174257812	/nfs/dbraw/zinc/25/78/12/174257812.db2.gz	JFJZMJCPWYJLFS-UHFFFAOYSA-N	0	0	282.260	-0.181	1	5		CBBFRN
O=[N+]([O-])c1nccn1C[C@@H](O)CN1[C@@H]2CCOC[C@@H]21	ZINC000013885732	170606141	/nfs/dbraw/zinc/60/61/41/170606141.db2.gz	DPMZLIVDHOHRLO-OQVKGCGUSA-N	0	0	268.273	-0.375	1	5		CBBFRN
O=[N+]([O-])c1ccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)cc1	ZINC000040420999	174257913	/nfs/dbraw/zinc/25/79/13/174257913.db2.gz	MWVYPPKYUBDZNB-GRYCIOLGSA-N	0	0	268.269	-0.507	1	5		CBBFRN
O=c1[nH]c2cc([N+](=O)[O-])c(N3CCOCC3)nc2[nH]c1=O	ZINC000028762649	581101833	/nfs/dbraw/zinc/10/18/33/581101833.db2.gz	XBXWPPONTPZVAQ-UHFFFAOYSA-N	0	0	293.239	-0.232	1	5		CBBFRN
C[C@H](O)[C@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12	ZINC000027761607	717115334	/nfs/dbraw/zinc/11/53/34/717115334.db2.gz	XWDGKNTYBVTEEY-ZJWQCCDLSA-N	0	0	287.312	-0.951	1	5		CBBFRN
O=C(CO)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000002014952	351306826	/nfs/dbraw/zinc/30/68/26/351306826.db2.gz	BZEQYQTWTWMDNK-GXSJLCMTSA-N	0	0	270.241	-0.902	1	5		CBBFRN
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000003897401	351315324	/nfs/dbraw/zinc/31/53/24/351315324.db2.gz	YPSRIGRTTBFRQB-IRCOFANPSA-N	0	0	284.268	-0.246	1	5		CBBFRN
CNC(=O)OCC1=CC[N+](C)([O-])[C@H]1COC(=O)NC	ZINC000026265776	171476927	/nfs/dbraw/zinc/47/69/27/171476927.db2.gz	WBVCGCRZXIKUQL-CUVJYRNJSA-N	0	0	273.289	-0.049	1	5		CBBFRN
C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@H](CO)OC=O	ZINC000094437779	717138766	/nfs/dbraw/zinc/13/87/66/717138766.db2.gz	WOBXACRJIURDTO-VIFPVBQESA-O	0	0	286.241	-0.640	1	5	in-vitro,metabolite	CBBFRN
C[C@H](O)[C@@](C)(O)C(=O)OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12	ZINC000253713901	717168416	/nfs/dbraw/zinc/16/84/16/717168416.db2.gz	XWDGKNTYBVTEEY-YSXVBLCFSA-N	0	0	287.312	-0.951	1	5		CBBFRN
CNC(=O)OCC1=CC[N@+](C)([O-])[C@@H]1COC(=O)NC	ZINC000253710340	717168333	/nfs/dbraw/zinc/16/83/33/717168333.db2.gz	WBVCGCRZXIKUQL-OTYXRUKQSA-N	0	0	273.289	-0.049	1	5		CBBFRN
COC1=CC[C@@]2([N+](=O)[O-])CN(CCO)C[C@]1([N+](=O)[O-])C2	ZINC000033892030	292150916	/nfs/dbraw/zinc/15/09/16/292150916.db2.gz	VRXYKYLSCIYEGS-WDEREUQCSA-N	0	0	287.272	-0.351	2	5		CBBFRN