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-])C(CO)(CO)[N+](=O)[N-]S(=O)(=O)c1ccccc1	ZINC000145540665	186037054	/nfs/dbraw/zinc/03/70/54/186037054.db2.gz	XMQVGJISMGHRPH-UHFFFAOYSA-N	0	0	306.276	-1.384	50	5		DABARN
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000003956721	181058673	/nfs/dbraw/zinc/05/86/73/181058673.db2.gz	KUWPCJHYPSUOFW-IYKVGLELSA-N	0	0	301.251	-1.227	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000004282287	181093052	/nfs/dbraw/zinc/09/30/52/181093052.db2.gz	IFBHRQDFSNCLOZ-IIRVCBMXSA-N	0	0	301.251	-1.227	50	5	in-vitro	DABARN
Nc1nc(NCCOCCO)nc(NCCO)c1[N+](=O)[O-]	ZINC000009158516	181605302	/nfs/dbraw/zinc/60/53/02/181605302.db2.gz	ZVWQPSNEHNCGSI-UHFFFAOYSA-N	0	0	302.291	-1.208	50	5		DABARN
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003898647	181054482	/nfs/dbraw/zinc/05/44/82/181054482.db2.gz	PKPQWHJLNLCBIJ-MTVMDMGHSA-N	0	0	300.267	-1.193	50	5		DABARN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000004028812	181064310	/nfs/dbraw/zinc/06/43/10/181064310.db2.gz	IFBHRQDFSNCLOZ-RMPHRYRLSA-N	0	0	301.251	-1.227	50	5	biogenic,in-vitro	DABARN
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000005227295	181219122	/nfs/dbraw/zinc/21/91/22/181219122.db2.gz	KUWPCJHYPSUOFW-HHHUOAJASA-N	0	0	301.251	-1.227	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000005842327	181288097	/nfs/dbraw/zinc/28/80/97/181288097.db2.gz	IFBHRQDFSNCLOZ-LDMBFOFVSA-N	0	0	301.251	-1.227	50	5	in-vitro	DABARN
O=[N+]([O-])c1nnn(CN(Cn2nnc([N+](=O)[O-])n2)[N+](=O)[O-])n1	ZINC000008398820	372771815	/nfs/dbraw/zinc/77/18/15/372771815.db2.gz	SGNDVTZKDZPOGQ-UHFFFAOYSA-N	0	0	316.154	-2.415	50	5		DABARN
O=[N+]([O-])c1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000002558636	372841832	/nfs/dbraw/zinc/84/18/32/372841832.db2.gz	VCCMGHVCRFMITI-KNZXXDILSA-N	0	0	301.251	-1.227	50	5		DABARN
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c1	ZINC000239347129	409598890	/nfs/dbraw/zinc/59/88/90/409598890.db2.gz	MECQYKQSBXLWMT-IYKVGLELSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000012359988	190636068	/nfs/dbraw/zinc/63/60/68/190636068.db2.gz	IFBHRQDFSNCLOZ-LVEVGFFFSA-N	0	0	301.251	-1.227	50	5		DABARN
O=[N+]([O-])c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000003898644	181054109	/nfs/dbraw/zinc/05/41/09/181054109.db2.gz	PKPQWHJLNLCBIJ-KQSJRHEJSA-N	0	0	300.267	-1.193	50	5		DABARN
O=[N+]([O-])c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003898646	181054306	/nfs/dbraw/zinc/05/43/06/181054306.db2.gz	PKPQWHJLNLCBIJ-KNZXXDILSA-N	0	0	300.267	-1.193	50	5		DABARN
O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000004042352	181065660	/nfs/dbraw/zinc/06/56/60/181065660.db2.gz	ONVNCZJMOXIVHT-LDMBFOFVSA-N	0	0	300.267	-1.193	50	5		DABARN
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000003956734	181059540	/nfs/dbraw/zinc/05/95/40/181059540.db2.gz	KUWPCJHYPSUOFW-RMPHRYRLSA-N	0	0	301.251	-1.227	50	5	biogenic,in-vitro	DABARN
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000004282153	181092856	/nfs/dbraw/zinc/09/28/56/181092856.db2.gz	IFBHRQDFSNCLOZ-GCHJQGSQSA-N	0	0	301.251	-1.227	50	5	in-vitro	DABARN
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000004336864	181099114	/nfs/dbraw/zinc/09/91/14/181099114.db2.gz	VEWYRSFVOIQJJV-RMPHRYRLSA-N	0	0	300.267	-1.193	50	5		DABARN
Cn1c2nc3c(cc2c(=O)n(C)c1=O)c(=O)n(C)c(=O)n3C	ZINC000001556797	372761989	/nfs/dbraw/zinc/76/19/89/372761989.db2.gz	WBKPVHNGZBBJTE-UHFFFAOYSA-N	0	0	303.278	-1.817	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000000134307	372852805	/nfs/dbraw/zinc/85/28/05/372852805.db2.gz	IFBHRQDFSNCLOZ-SVNGYHJRSA-N	0	0	301.251	-1.227	50	5	in-vivo	DABARN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000000134325	372853176	/nfs/dbraw/zinc/85/31/76/372853176.db2.gz	IFBHRQDFSNCLOZ-HHHUOAJASA-N	0	0	301.251	-1.227	50	5	in-vitro	DABARN
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000000134310	180704726	/nfs/dbraw/zinc/70/47/26/180704726.db2.gz	IFBHRQDFSNCLOZ-KNZXXDILSA-N	0	0	301.251	-1.227	50	5	in-vitro	DABARN
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000003860652	181050168	/nfs/dbraw/zinc/05/01/68/181050168.db2.gz	KUWPCJHYPSUOFW-YBXAARCKSA-N	0	0	301.251	-1.227	50	5	in-vivo	DABARN
O=[N+]([O-])c1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	ZINC000005785206	181283793	/nfs/dbraw/zinc/28/37/93/181283793.db2.gz	VCCMGHVCRFMITI-YBXAARCKSA-N	0	0	301.251	-1.227	50	5		DABARN
O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	ZINC000006535005	181351436	/nfs/dbraw/zinc/35/14/36/181351436.db2.gz	VCCMGHVCRFMITI-IIRVCBMXSA-N	0	0	301.251	-1.227	50	5	in-vivo	DABARN
O=[N+]([O-])c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000000154645	372855041	/nfs/dbraw/zinc/85/50/41/372855041.db2.gz	KUWPCJHYPSUOFW-SVNGYHJRSA-N	0	0	301.251	-1.227	50	5	biogenic,in-vivo	DABARN
O=[N+]([O-])c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000000134312	372852780	/nfs/dbraw/zinc/85/27/80/372852780.db2.gz	KUWPCJHYPSUOFW-KNZXXDILSA-N	0	0	301.251	-1.227	50	5		DABARN
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1	ZINC000201641888	373311233	/nfs/dbraw/zinc/31/12/33/373311233.db2.gz	VEWYRSFVOIQJJV-IYKVGLELSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000044963928	373280482	/nfs/dbraw/zinc/28/04/82/373280482.db2.gz	IFBHRQDFSNCLOZ-DGORSVRFSA-N	0	0	301.251	-1.227	50	5		DABARN
O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000239378306	373402638	/nfs/dbraw/zinc/40/26/38/373402638.db2.gz	ONVNCZJMOXIVHT-WTPMCQDGSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000239378301	373403598	/nfs/dbraw/zinc/40/35/98/373403598.db2.gz	ONVNCZJMOXIVHT-CSYMLDBXSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000240662394	257259850	/nfs/dbraw/zinc/25/98/50/257259850.db2.gz	PKPQWHJLNLCBIJ-CSYMLDBXSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000003956718	181058833	/nfs/dbraw/zinc/05/88/33/181058833.db2.gz	IFBHRQDFSNCLOZ-YBXAARCKSA-N	0	0	301.251	-1.227	50	5	in-vivo	DABARN
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000004282228	181093036	/nfs/dbraw/zinc/09/30/36/181093036.db2.gz	IFBHRQDFSNCLOZ-ZIQFBCGOSA-N	0	0	301.251	-1.227	50	5	in-vitro	DABARN
O=[N+]([O-])c1cccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000004336863	181099465	/nfs/dbraw/zinc/09/94/65/181099465.db2.gz	VEWYRSFVOIQJJV-ZIQFBCGOSA-N	0	0	300.267	-1.193	50	5		DABARN
CCOC(=O)CN(C)c1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C	ZINC000005952797	373169275	/nfs/dbraw/zinc/16/92/75/373169275.db2.gz	NLIZLIPRCQEWCJ-UHFFFAOYSA-N	0	0	300.271	-1.009	50	5		DABARN
O=[N+]([O-])c1cccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000002539692	373669632	/nfs/dbraw/zinc/66/96/32/373669632.db2.gz	VCCMGHVCRFMITI-SVNGYHJRSA-N	0	0	301.251	-1.227	50	5	in-vivo	DABARN
COCCNC(=S)NNC1=c2cc([N+](=O)[O-])ccc2=NC1=O	ZINC000100563868	193801131	/nfs/dbraw/zinc/80/11/31/193801131.db2.gz	FPQVNYOXUYILEA-UHFFFAOYSA-N	0	0	323.334	-1.522	50	5		DABARN
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000169683714	197747432	/nfs/dbraw/zinc/74/74/32/197747432.db2.gz	VEWYRSFVOIQJJV-CSYMLDBXSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000005227791	181218924	/nfs/dbraw/zinc/21/89/24/181218924.db2.gz	IFBHRQDFSNCLOZ-ROHXPCBUSA-N	0	0	301.251	-1.227	50	5		DABARN
O=[N+]([O-])c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000005785204	181283671	/nfs/dbraw/zinc/28/36/71/181283671.db2.gz	VCCMGHVCRFMITI-RMPHRYRLSA-N	0	0	301.251	-1.227	50	5		DABARN
NC(=O)CN(CC(N)=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000013600766	372807967	/nfs/dbraw/zinc/80/79/67/372807967.db2.gz	PKGAKHMCVNYNIY-UHFFFAOYSA-N	0	0	316.295	-1.444	50	5		DABARN
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	ZINC000239425755	373402085	/nfs/dbraw/zinc/40/20/85/373402085.db2.gz	VEWYRSFVOIQJJV-YBXAARCKSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000240662396	257259835	/nfs/dbraw/zinc/25/98/35/257259835.db2.gz	PKPQWHJLNLCBIJ-IYKVGLELSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000240662398	257259920	/nfs/dbraw/zinc/25/99/20/257259920.db2.gz	PKPQWHJLNLCBIJ-WTPMCQDGSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1cc(F)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000095495907	185374090	/nfs/dbraw/zinc/37/40/90/185374090.db2.gz	ZAZQJSCONGIOHE-YBXAARCKSA-N	0	0	319.241	-1.087	50	5		DABARN
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000003898645	181054044	/nfs/dbraw/zinc/05/40/44/181054044.db2.gz	PKPQWHJLNLCBIJ-VSSNEEPJSA-N	0	0	300.267	-1.193	50	5		DABARN
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000003956719	181058838	/nfs/dbraw/zinc/05/88/38/181058838.db2.gz	KUWPCJHYPSUOFW-PREPNJAASA-N	0	0	301.251	-1.227	50	5	biogenic,in-vitro	DABARN
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000005227304	181218936	/nfs/dbraw/zinc/21/89/36/181218936.db2.gz	KUWPCJHYPSUOFW-CSYMLDBXSA-N	0	0	301.251	-1.227	50	5	biogenic	DABARN
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1	ZINC000000062388	372833960	/nfs/dbraw/zinc/83/39/60/372833960.db2.gz	VEWYRSFVOIQJJV-WTPMCQDGSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c1	ZINC000013425139	373659739	/nfs/dbraw/zinc/65/97/39/373659739.db2.gz	MECQYKQSBXLWMT-YBXAARCKSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(F)c1	ZINC000095495885	185374096	/nfs/dbraw/zinc/37/40/96/185374096.db2.gz	SERPEJOJDMZKPM-YBXAARCKSA-N	0	0	319.241	-1.087	50	5		DABARN
O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000004254186	181088664	/nfs/dbraw/zinc/08/86/64/181088664.db2.gz	ONVNCZJMOXIVHT-YBXAARCKSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000239378303	373403387	/nfs/dbraw/zinc/40/33/87/373403387.db2.gz	ONVNCZJMOXIVHT-IYKVGLELSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)c1	ZINC000169682626	373381776	/nfs/dbraw/zinc/38/17/76/373381776.db2.gz	MECQYKQSBXLWMT-RMPHRYRLSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
NC(=O)CN(CC(N)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002910017	373689002	/nfs/dbraw/zinc/68/90/02/373689002.db2.gz	LVUSXBCSZVQUAG-UHFFFAOYSA-N	0	0	316.295	-1.444	50	5		DABARN
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c1	ZINC000239347130	256601442	/nfs/dbraw/zinc/60/14/42/256601442.db2.gz	MECQYKQSBXLWMT-LZQZFOIKSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000240662399	257259922	/nfs/dbraw/zinc/25/99/22/257259922.db2.gz	PKPQWHJLNLCBIJ-YBXAARCKSA-N	0	0	300.267	-1.193	50	5	biogenic	DABARN