smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000001514549	355930052	/nfs/dbraw/zinc/93/00/52/355930052.db2.gz	OQHHUXUHSSFYQJ-UHFFFAOYSA-N	0	0	225.164	-1.132	50	5		BABARN
O=C(Cn1cnc([N+](=O)[O-])n1)NCCO	ZINC000001572708	182073026	/nfs/dbraw/zinc/07/30/26/182073026.db2.gz	CGPOHMMXMBLSOS-UHFFFAOYSA-N	0	0	215.169	-1.705	50	5		BABARN
O=[N+]([O-])C12CNCC([N+](=O)[O-])(CNC1)C2	ZINC000002272476	368144810	/nfs/dbraw/zinc/14/48/10/368144810.db2.gz	YHIDNDRTGFAMFL-UHFFFAOYSA-N	0	0	216.197	-1.386	50	5		BABARN
O=[N+]([O-])C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000002545124	371576336	/nfs/dbraw/zinc/57/63/36/371576336.db2.gz	HOFCJTOUEGMYBT-SLPGGIOYSA-N	0	0	211.170	-3.301	50	5		BABARN
O=[N+]([O-])C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000002545125	342723530	/nfs/dbraw/zinc/72/35/30/342723530.db2.gz	HOFCJTOUEGMYBT-BXKVDMCESA-N	0	0	211.170	-3.301	50	5		BABARN
Cn1c(N)c([N+](=O)[O-])c(=O)n(C)c1=O	ZINC000003958019	180621252	/nfs/dbraw/zinc/62/12/52/180621252.db2.gz	IAAUBQWOEHOUOJ-UHFFFAOYSA-N	0	0	200.154	-1.426	50	5		BABARN
Nc1ncnc(N(CCO)CCO)c1[N+](=O)[O-]	ZINC000004224505	388395156	/nfs/dbraw/zinc/39/51/56/388395156.db2.gz	XOARNJDGWGLNMR-UHFFFAOYSA-N	0	0	243.223	-1.242	50	5		BABARN
O=[N+]([O-])C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004283884	342745993	/nfs/dbraw/zinc/74/59/93/342745993.db2.gz	HOFCJTOUEGMYBT-BGPJRJDNSA-N	0	0	211.170	-3.301	50	5		BABARN
Nc1c([N+](=O)[O-])c(N)[n+]([O-])c(N)[n+]1[O-]	ZINC000004535557	342881344	/nfs/dbraw/zinc/88/13/44/342881344.db2.gz	HWLHZJXNSLSZKM-UHFFFAOYSA-N	0	0	202.130	-2.392	50	5		BABARN
Cn1c([O-])c([N+](C)(C)C)c(=O)n(C)c1=O	ZINC000004834509	342753118	/nfs/dbraw/zinc/75/31/18/342753118.db2.gz	BZJFSTWSOSSAKU-UHFFFAOYSA-O	0	0	214.245	-1.014	50	5		BABARN
O=c1[nH]c(=O)c2c([nH]1)NC[C@H]([N+](=O)[O-])C2	ZINC000005725735	347084877	/nfs/dbraw/zinc/08/48/77/347084877.db2.gz	XIDSVHNEBVKQPV-GSVOUGTGSA-N	0	0	212.165	-1.324	50	5		BABARN
O=c1[nH]c(=O)c2c([nH]1)NC[C@@H]([N+](=O)[O-])C2	ZINC000005725736	347084720	/nfs/dbraw/zinc/08/47/20/347084720.db2.gz	XIDSVHNEBVKQPV-VKHMYHEASA-N	0	0	212.165	-1.324	50	5		BABARN
O=C1N=c2ccc([N+](=O)[O-])cc2=NC1=O	ZINC000006567243	411267549	/nfs/dbraw/zinc/26/75/49/411267549.db2.gz	MWYQQZLHLYIGHV-UHFFFAOYSA-N	0	0	205.129	-1.099	50	5		BABARN
Cc1n[n+]2c([N+](=O)[O-])c(C)[nH]n2c1C(=O)[O-]	ZINC000006824824	180393165	/nfs/dbraw/zinc/39/31/65/180393165.db2.gz	CPJVXJNTTITMFT-UHFFFAOYSA-O	0	0	226.172	-1.260	50	5		BABARN
O=[N+]([O-])C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000012405194	182920516	/nfs/dbraw/zinc/92/05/16/182920516.db2.gz	HOFCJTOUEGMYBT-OMMKOOBNSA-N	0	0	211.170	-3.301	50	5		BABARN
O=[N+]([O-])C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000012405195	370865890	/nfs/dbraw/zinc/86/58/90/370865890.db2.gz	HOFCJTOUEGMYBT-FSIIMWSLSA-N	0	0	211.170	-3.301	50	5		BABARN
O=[N+]([O-])C1[C@@H](O)[C@@H](O)C([N+](=O)[O-])[C@@H](O)[C@H]1O	ZINC000018128138	369437084	/nfs/dbraw/zinc/43/70/84/369437084.db2.gz	QGRCHCXTJJGBKG-NEGOLRMCSA-N	0	0	238.152	-3.266	50	5		BABARN
O=C([O-])CC[N+]12CN3CN(CN(C3)C1)C2	ZINC000019321762	182453053	/nfs/dbraw/zinc/45/30/53/182453053.db2.gz	LSIFKGDDJSLMEU-UHFFFAOYSA-O	0	0	213.261	-1.030	50	5		BABARN
Cn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1	ZINC000036378514	180663069	/nfs/dbraw/zinc/66/30/69/180663069.db2.gz	OKQYRCQGLCTMQF-UHFFFAOYSA-N	0	0	206.183	-1.024	50	5		BABARN
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@@H]1[N+](=O)[O-]	ZINC000047249851	182307690	/nfs/dbraw/zinc/30/76/90/182307690.db2.gz	LCNZDKWTNGMSIK-QYNIQEEDSA-N	0	0	248.260	-1.045	50	5		BABARN
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1C[C@@H]1[N+](=O)[O-]	ZINC000047249853	182307336	/nfs/dbraw/zinc/30/73/36/182307336.db2.gz	LCNZDKWTNGMSIK-VQVTYTSYSA-N	0	0	248.260	-1.045	50	5		BABARN
Cn1c(=O)[nH]c(NCCO)c([N+](=O)[O-])c1=O	ZINC000048546555	348685351	/nfs/dbraw/zinc/68/53/51/348685351.db2.gz	UZERYYSRYVDDKD-UHFFFAOYSA-N	0	0	230.180	-1.614	50	5		BABARN
Cn1c(=O)c([N+](=O)[O-])c2n(c1=O)CCN2	ZINC000048546598	368378411	/nfs/dbraw/zinc/37/84/11/368378411.db2.gz	UAWLMBDIXCRTRS-UHFFFAOYSA-N	0	0	212.165	-1.119	50	5		BABARN
Nc1nc(N(CCO)CCO)ncc1[N+](=O)[O-]	ZINC000071286684	388277000	/nfs/dbraw/zinc/27/70/00/388277000.db2.gz	CMHAOQKSMWCMMH-UHFFFAOYSA-N	0	0	243.223	-1.242	50	5		BABARN
O=[N+]([O-])C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095495850	384378035	/nfs/dbraw/zinc/37/80/35/384378035.db2.gz	CNILFIXWGGSLAQ-PJEQPVAWSA-N	0	0	223.181	-2.895	50	5		BABARN
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@H]1[N+](=O)[O-]	ZINC000106526141	182307243	/nfs/dbraw/zinc/30/72/43/182307243.db2.gz	LCNZDKWTNGMSIK-FSDSQADBSA-N	0	0	248.260	-1.045	50	5		BABARN
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1C[C@H]1[N+](=O)[O-]	ZINC000106526143	182307356	/nfs/dbraw/zinc/30/73/56/182307356.db2.gz	LCNZDKWTNGMSIK-DSYKOEDSSA-N	0	0	248.260	-1.045	50	5		BABARN
O=[N+]([O-])C1[C@@H](O)[C@@H](O)[C@H]([N+](=O)[O-])[C@@H](O)[C@H]1O	ZINC000247335110	384153321	/nfs/dbraw/zinc/15/33/21/384153321.db2.gz	QGRCHCXTJJGBKG-XBQGMCBBSA-N	0	0	238.152	-3.266	50	5		BABARN