smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1COC[C@](CO)([N+](=O)[O-])C1	31925001	343094895	/nfs/dbraw/zinc/09/48/95/343094895.db2.gz	RQGWNOUIUOJXAL-LURJTMIESA-N	0	0	176.172	-1.086	40	5		AABBRN
CN1COC[C@@](CO)([N+](=O)[O-])C1	31924999	167941082	/nfs/dbraw/zinc/94/10/82/167941082.db2.gz	RQGWNOUIUOJXAL-ZCFIWIBFSA-N	0	0	176.172	-1.086	40	5		AABBRN
Cn1c(N)nc(N)c([N+](=O)[O-])c1=O	4085847	169033755	/nfs/dbraw/zinc/03/37/55/169033755.db2.gz	RYXIJLNNEUQMRC-UHFFFAOYSA-N	0	0	185.143	-1.147	40	5		AABBRN
NC(=O)c1c([N+](=O)[O-])no[n+]1[O-]	4903937	169164088	/nfs/dbraw/zinc/16/40/88/169164088.db2.gz	BEUGVHNATMZCDH-UHFFFAOYSA-N	0	0	174.072	-1.685	40	5		AABBRN
NC(=O)c1nc(N)nc(N)c1[N+](=O)[O-]	4876895	169165417	/nfs/dbraw/zinc/16/54/17/169165417.db2.gz	WYCHSBYDGOVBNR-UHFFFAOYSA-N	0	0	198.142	-1.352	40	5		AABBRN
NN=c1nc(NN)[nH]cc1[N+](=O)[O-]	5758200	169238254	/nfs/dbraw/zinc/23/82/54/169238254.db2.gz	SSZAFSKNVPOERJ-UHFFFAOYSA-N	0	0	185.147	-1.044	40	5		AABBRN
NNc1nc([N+](=O)[O-])n[nH]1	85343293	169238789	/nfs/dbraw/zinc/23/87/89/169238789.db2.gz	QYWIOGCKGUXPHP-UHFFFAOYSA-N	0	0	144.094	-1.002	40	5		AABBRN
N[C@@H]1NC(=O)C=C[C@@H]1[N+](=O)[O-]	3852556	169260267	/nfs/dbraw/zinc/26/02/67/169260267.db2.gz	WSIAMMRBYIRACX-WVZVXSGGSA-N	0	0	157.129	-1.398	40	5		AABBRN
N[C@@H]1NC(=O)C=C[C@H]1[N+](=O)[O-]	3852554	169260280	/nfs/dbraw/zinc/26/02/80/169260280.db2.gz	WSIAMMRBYIRACX-NQXXGFSBSA-N	0	0	157.129	-1.398	40	5		AABBRN
N[C@H]1NC(=O)C=C[C@H]1[N+](=O)[O-]	3852552	169279452	/nfs/dbraw/zinc/27/94/52/169279452.db2.gz	WSIAMMRBYIRACX-WUJLRWPWSA-N	0	0	157.129	-1.398	40	5		AABBRN
N[C@H]1NC(=O)C=C[C@@H]1[N+](=O)[O-]	3852555	169280071	/nfs/dbraw/zinc/28/00/71/169280071.db2.gz	WSIAMMRBYIRACX-UCORVYFPSA-N	0	0	157.129	-1.398	40	5		AABBRN
Nc1nc(N)[n+]([O-])c(N)c1[N+](=O)[O-]	4824732	169305430	/nfs/dbraw/zinc/30/54/30/169305430.db2.gz	JKOAMHQBAAYYBR-UHFFFAOYSA-N	0	0	186.131	-1.630	40	5		AABBRN
Nc1nc([N+](=O)[O-])nn1CCO	4687160	169306398	/nfs/dbraw/zinc/30/63/98/169306398.db2.gz	CDKWWECPFXSJLM-UHFFFAOYSA-N	0	0	173.132	-1.239	40	5		AABBRN
Nc1nc([N+](=O)[O-])nn1N	38803856	169307354	/nfs/dbraw/zinc/30/73/54/169307354.db2.gz	ADDNXYUIESNVRC-UHFFFAOYSA-N	0	0	144.094	-1.518	40	5		AABBRN
Nc1ncnn1-c1nc([N+](=O)[O-])n[nH]1	95116201	169309773	/nfs/dbraw/zinc/30/97/73/169309773.db2.gz	LOCRTBQKUPLING-UHFFFAOYSA-N	0	0	196.130	-1.124	40	5		AABBRN
Nn1cnc([N+](=O)[O-])n1	34550313	169313479	/nfs/dbraw/zinc/31/34/79/169313479.db2.gz	FEVZHOYMWAONDX-UHFFFAOYSA-N	0	0	129.079	-1.100	40	5		AABBRN
O=C1C[C@@H](C[N+](=O)[O-])C(=O)N1	103708888	169380235	/nfs/dbraw/zinc/38/02/35/169380235.db2.gz	SASFIAHTRZAWDH-VKHMYHEASA-N	0	0	158.113	-1.074	40	5		AABBRN
O=C1C[C@H](C[N+](=O)[O-])C(=O)N1	85399037	169382233	/nfs/dbraw/zinc/38/22/33/169382233.db2.gz	SASFIAHTRZAWDH-GSVOUGTGSA-N	0	0	158.113	-1.074	40	5		AABBRN
O=[N+]([O-])C1=C(O)n2ncnc2NN1	5670174	171017615	/nfs/dbraw/zinc/01/76/15/171017615.db2.gz	YCCVUGMGVZDNHM-GSVOUGTGSA-N	0	0	184.115	-1.215	40	5		AABBRN
O=[N+]([O-])C1=C(O)n2ncnc2NN1	5670178	171164716	/nfs/dbraw/zinc/16/47/16/171164716.db2.gz	YCCVUGMGVZDNHM-VKHMYHEASA-N	0	0	184.115	-1.215	40	5		AABBRN
NC(=O)c1nc([N+](=O)[O-])n[nH]1	39065160	171188994	/nfs/dbraw/zinc/18/89/94/171188994.db2.gz	CZSUITKFIIPSPQ-UHFFFAOYSA-N	0	0	157.089	-1.188	40	5		AABBRN
O=[N+]([O-])C[C@H](O)[C@H](O)C[N+](=O)[O-]	142108464	344010161	/nfs/dbraw/zinc/01/01/61/344010161.db2.gz	IHISWDOXUYNHSH-ZXZARUISSA-N	0	0	180.116	-1.738	40	5		AABBRN
O=[N+]([O-])C[C@@H](O)[C@H](O)C[N+](=O)[O-]	142108680	344010190	/nfs/dbraw/zinc/01/01/90/344010190.db2.gz	IHISWDOXUYNHSH-QWWZWVQMSA-N	0	0	180.116	-1.738	40	5		AABBRN
O=[N+]([O-])C[C@H](O)[C@@H](O)C[N+](=O)[O-]	142108264	344010193	/nfs/dbraw/zinc/01/01/93/344010193.db2.gz	IHISWDOXUYNHSH-IMJSIDKUSA-N	0	0	180.116	-1.738	40	5		AABBRN
O=[N+]([O-])C(CO)[C@H](CO)[N+](=O)[O-]	1564075	351286990	/nfs/dbraw/zinc/28/69/90/351286990.db2.gz	FKLGNCOAXPVUNO-IMJSIDKUSA-N	0	0	180.116	-1.738	40	5		AABBRN
O=[N+]([O-])C(CO)[C@@H](CO)[N+](=O)[O-]	1564074	351287150	/nfs/dbraw/zinc/28/71/50/351287150.db2.gz	FKLGNCOAXPVUNO-QWWZWVQMSA-N	0	0	180.116	-1.738	40	5		AABBRN
O=[N+]([O-])[C@@H]1CS(=O)(=O)C[C@@H]1O	5377113	351342330	/nfs/dbraw/zinc/34/23/30/351342330.db2.gz	ZJLQDEREPLWHPD-DMTCNVIQSA-N	0	0	181.169	-1.579	40	5		AABBRN
O=[N+]([O-])[C@H]1CS(=O)(=O)C[C@H]1O	5377057	351342388	/nfs/dbraw/zinc/34/23/88/351342388.db2.gz	ZJLQDEREPLWHPD-IUYQGCFVSA-N	0	0	181.169	-1.579	40	5		AABBRN
O=[N+]([O-])[C@H]1CS(=O)(=O)C[C@@H]1O	5377066	351342576	/nfs/dbraw/zinc/34/25/76/351342576.db2.gz	ZJLQDEREPLWHPD-IMJSIDKUSA-N	0	0	181.169	-1.579	40	5		AABBRN
O=[N+]([O-])[C@@H]1CS(=O)(=O)C[C@H]1O	5377105	351342608	/nfs/dbraw/zinc/34/26/08/351342608.db2.gz	ZJLQDEREPLWHPD-QWWZWVQMSA-N	0	0	181.169	-1.579	40	5		AABBRN
O=[N+]([O-])[C@H](CO)[C@H](CO)[N+](=O)[O-]	18102080	351385297	/nfs/dbraw/zinc/38/52/97/351385297.db2.gz	FKLGNCOAXPVUNO-ZXZARUISSA-N	0	0	180.116	-1.738	40	5		AABBRN
O=[N+]([O-])c1cn(Cc2nn[nH]n2)nn1	409077507	352159540	/nfs/dbraw/zinc/15/95/40/352159540.db2.gz	FTVPGLCKSIKKBV-UHFFFAOYSA-N	0	0	196.130	-1.252	40	5		AABBRN
CN1CN2CNC[C@]([N+](=O)[O-])(C1)C2	19325148	371625562	/nfs/dbraw/zinc/62/55/62/371625562.db2.gz	ZTVXLZCRTCJIJJ-ZETCQYMHSA-N	0	0	186.215	-1.233	40	5		AABBRN