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-])C1CCCc2ccccc21	33606141	573512216	/nfs/dbraw/zinc/51/22/16/573512216.db2.gz	USQUNNYHRYDWDE-SNVBAGLBSA-N	0	1	177.203	2.341	10	5		AEBEMN
CC(C)Oc1cc(O)ccc1[N+](=O)[O-]	115089000	1169153672	/nfs/dbraw/zinc/15/36/72/1169153672.db2.gz	SESRAMMDTPNUSB-UHFFFAOYSA-N	0	1	197.190	2.088	10	5		AEBEMN
Cc1cc2[nH]ccc2c([N+](=O)[O-])c1O	687727093	571888881	/nfs/dbraw/zinc/88/88/81/571888881.db2.gz	BCWMGKDIOJGUAQ-UHFFFAOYSA-N	0	1	192.174	2.090	10	5		AEBEMN
CC(C)C=Nc1cccnc1[N+](=O)[O-]	687727945	571899721	/nfs/dbraw/zinc/89/97/21/571899721.db2.gz	WQSJJZDLRCGEEW-UHFFFAOYSA-N	0	1	193.206	2.325	10	5		AEBEMN
CN/C=C(/C)c1cccc([N+](=O)[O-])c1	687727944	571900312	/nfs/dbraw/zinc/90/03/12/571900312.db2.gz	VRXKECHVSVMNFL-FPLPWBNLSA-N	0	1	192.218	2.175	10	5		AEBEMN
CN/C=C(\C)c1cccc([N+](=O)[O-])c1	687727943	571901133	/nfs/dbraw/zinc/90/11/33/571901133.db2.gz	VRXKECHVSVMNFL-BQYQJAHWSA-N	0	1	192.218	2.175	10	5		AEBEMN
CN/C=C(\C)c1ccc([N+](=O)[O-])cc1	687728013	571902201	/nfs/dbraw/zinc/90/22/01/571902201.db2.gz	YDQUAQBVBMHVRB-BQYQJAHWSA-N	0	1	192.218	2.175	10	5		AEBEMN
CN/C=C(/C)c1ccc([N+](=O)[O-])cc1	687728014	571903364	/nfs/dbraw/zinc/90/33/64/571903364.db2.gz	YDQUAQBVBMHVRB-FPLPWBNLSA-N	0	1	192.218	2.175	10	5		AEBEMN
CCSc1cc([N+](=O)[O-])ccc1O	238297177	573165234	/nfs/dbraw/zinc/16/52/34/573165234.db2.gz	SNAOJMVBEBMRLF-UHFFFAOYSA-N	0	1	199.231	2.412	10	5		AEBEMN
Cc1ccccc1C(C)[N+](=O)[O-]	258574764	573188905	/nfs/dbraw/zinc/18/89/05/573188905.db2.gz	RWHLAMBLYAEGPQ-QMMMGPOBSA-N	0	1	165.192	2.333	10	5		AEBEMN
Cc1ccccc1C(C)[N+](=O)[O-]	258574756	573190951	/nfs/dbraw/zinc/19/09/51/573190951.db2.gz	RWHLAMBLYAEGPQ-MRVPVSSYSA-N	0	1	165.192	2.333	10	5		AEBEMN
CN[C@H](C)c1c(F)cccc1[N+](=O)[O-]	238328285	573266755	/nfs/dbraw/zinc/26/67/55/573266755.db2.gz	XMPXVESQKNCGBA-ZCFIWIBFSA-N	0	1	198.197	2.014	10	5		AEBEMN
O=[N+]([O-])C1CCCc2ccccc21	33606143	573511849	/nfs/dbraw/zinc/51/18/49/573511849.db2.gz	USQUNNYHRYDWDE-JTQLQIEISA-N	0	1	177.203	2.341	10	5		AEBEMN
CCc1[nH]nc2cccc([N+](=O)[O-])c12	89195772	343672350	/nfs/dbraw/zinc/67/23/50/343672350.db2.gz	LBIXGRSNJJMISI-UHFFFAOYSA-N	0	1	191.190	2.034	10	5		AEBEMN
CCCc1ccc(O)c([N+](=O)[O-])c1	31628639	167104499	/nfs/dbraw/zinc/10/44/99/167104499.db2.gz	SCESRFLQEYNAQZ-UHFFFAOYSA-N	0	1	181.191	2.253	10	5		AEBEMN
CSCc1cc(O)ccc1[N+](=O)[O-]	335629066	168304837	/nfs/dbraw/zinc/30/48/37/168304837.db2.gz	XJQCRCLXQWXLTJ-UHFFFAOYSA-N	0	1	199.231	2.163	10	5		AEBEMN
O=[N+]([O-])c1cc2c(cc1O)CCCC2	32232563	171050557	/nfs/dbraw/zinc/05/05/57/171050557.db2.gz	DLQHHBVGZRJSKP-UHFFFAOYSA-N	0	1	193.202	2.179	10	5		AEBEMN
O=[N+]([O-])c1c(Cl)ccc2c[nH]nc12	89200477	171133937	/nfs/dbraw/zinc/13/39/37/171133937.db2.gz	JJILFDHWWZQMCL-UHFFFAOYSA-N	0	1	197.581	2.125	10	5		AEBEMN
O=[N+]([O-])c1ccc2c(c1O)CCCC2	91366335	171134540	/nfs/dbraw/zinc/13/45/40/171134540.db2.gz	AQYZNAXKHBGYEA-UHFFFAOYSA-N	0	1	193.202	2.179	10	5		AEBEMN
CN(C)/C=C\c1ccc([N+](=O)[O-])cc1	169459671	344351044	/nfs/dbraw/zinc/35/10/44/344351044.db2.gz	LPBAERIJGIWGFR-FPLPWBNLSA-N	0	1	192.218	2.127	10	5		AEBEMN
C[C@H](c1ccccc1)[N+](=O)[O-]	2029502	342967461	/nfs/dbraw/zinc/96/74/61/342967461.db2.gz	GJOVHPKYFFGKCY-SSDOTTSWSA-N	0	1	151.165	2.024	10	5	in-vitro	AEBEMN
Cc1cc2nc([N+](=O)[O-])[nH]c2cc1C	5765265	343007927	/nfs/dbraw/zinc/00/79/27/343007927.db2.gz	SDDLSJMSWXYOFX-UHFFFAOYSA-N	0	1	191.190	2.088	10	5		AEBEMN
CSCc1cc([N+](=O)[O-])ccc1O	39630822	343213270	/nfs/dbraw/zinc/21/32/70/343213270.db2.gz	BNDRYCCYJNUMQF-UHFFFAOYSA-N	0	1	199.231	2.163	10	5		AEBEMN
CCCc1cc([N+](=O)[O-])ccc1O	137712742	343986876	/nfs/dbraw/zinc/98/68/76/343986876.db2.gz	NFKJOEUIGNFWOJ-UHFFFAOYSA-N	0	1	181.191	2.253	10	5		AEBEMN
O=[N+]([O-])c1ccc(C(F)F)c(O)c1	238704491	344820642	/nfs/dbraw/zinc/82/06/42/344820642.db2.gz	YJULCNOETREQBV-UHFFFAOYSA-N	0	1	189.117	2.238	10	5		AEBEMN
O=[N+]([O-])c1ccc(O)cc1C(F)F	238719516	344821731	/nfs/dbraw/zinc/82/17/31/344821731.db2.gz	IOKLKYHBKBJTRA-UHFFFAOYSA-N	0	1	189.117	2.238	10	5		AEBEMN
O=[N+]([O-])c1cccc(O)c1C(F)F	238724933	344821948	/nfs/dbraw/zinc/82/19/48/344821948.db2.gz	QKICHUNWDAIHJH-UHFFFAOYSA-N	0	1	189.117	2.238	10	5		AEBEMN
CC(C)(C)[C@H](N)c1ccc([N+](=O)[O-])o1	306578924	345456309	/nfs/dbraw/zinc/45/63/09/345456309.db2.gz	MNDOSBFECQFKLG-MRVPVSSYSA-N	0	1	198.222	2.234	10	5		AEBEMN
CC(C)(C)[C@@H](N)c1ccc([N+](=O)[O-])o1	306578926	345456639	/nfs/dbraw/zinc/45/66/39/345456639.db2.gz	MNDOSBFECQFKLG-QMMMGPOBSA-N	0	1	198.222	2.234	10	5		AEBEMN
Cc1ccc(O)c(Cl)c1[N+](=O)[O-]	307448781	346046490	/nfs/dbraw/zinc/04/64/90/346046490.db2.gz	ZHHCBHMFAXSGCQ-UHFFFAOYSA-N	0	1	187.582	2.262	10	5		AEBEMN
C[C@@H](c1ccccc1)[N+](=O)[O-]	2029499	351302230	/nfs/dbraw/zinc/30/22/30/351302230.db2.gz	GJOVHPKYFFGKCY-ZETCQYMHSA-N	0	1	151.165	2.024	10	5	in-vitro	AEBEMN
CCOc1cc([N+](=O)[O-])c(O)cc1C	575699975	352889373	/nfs/dbraw/zinc/88/93/73/352889373.db2.gz	ZAFRVPKEODWCMO-UHFFFAOYSA-N	0	1	197.190	2.008	10	5		AEBEMN
CCOc1cc(O)c([N+](=O)[O-])cc1C	575698701	352889548	/nfs/dbraw/zinc/88/95/48/352889548.db2.gz	FKMIDOAJOSRRBH-UHFFFAOYSA-N	0	1	197.190	2.008	10	5		AEBEMN
CCOc1cc(C)cc(O)c1[N+](=O)[O-]	575698885	352889802	/nfs/dbraw/zinc/88/98/02/352889802.db2.gz	NIBDJXLJGPXONJ-UHFFFAOYSA-N	0	1	197.190	2.008	10	5		AEBEMN
CCOc1cc(O)cc(C)c1[N+](=O)[O-]	575700035	352889837	/nfs/dbraw/zinc/88/98/37/352889837.db2.gz	ZMKQEUKCXGJWDV-UHFFFAOYSA-N	0	1	197.190	2.008	10	5		AEBEMN