smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1sc([N-]c2ccccc2[N+](=O)[O-])nc1C(=O)[O-]	ZINC000604941606	347435933	/nfs/dbraw/zinc/43/59/33/347435933.db2.gz	WRKPWRASHXBGMB-UHFFFAOYSA-N	-2	3	279.277	2.223	10	5		CEBEHL
Cc1cc(=O)c2c([O-])c3c(cc([O-])cc3C(=O)[O-])oc-2c1	ZINC000013335390	301369690	/nfs/dbraw/zinc/36/96/90/301369690.db2.gz	XSPSQSXYKJASKD-UHFFFAOYSA-N	-3	3	286.239	2.364	10	5		CEBEHL
Cc1cc([O-])c2c(c1)oc1cc([O-])cc(C(=O)[O-])c1c2=O	ZINC000013335390	301369693	/nfs/dbraw/zinc/36/96/93/301369693.db2.gz	XSPSQSXYKJASKD-UHFFFAOYSA-N	-3	3	286.239	2.364	10	5		CEBEHL
Cc1ccc([N+](=O)[O-])cc1-c1nc([O-])c(C(C)C)c(=O)[n-]1	ZINC000110620206	186305990	/nfs/dbraw/zinc/30/59/90/186305990.db2.gz	NDAKYHIULKVSKW-UHFFFAOYSA-N	-2	3	289.291	2.483	10	5		CEBEHL
CCCc1c([O-])nc(-c2ccccc2[N+](=O)[O-])[n-]c1=O	ZINC000110620069	186304956	/nfs/dbraw/zinc/30/49/56/186304956.db2.gz	BWQAGIMLDJLURD-UHFFFAOYSA-N	-2	3	275.264	2.003	10	5		CEBEHL
CCCc1c([O-])nc(-c2cc([N+](=O)[O-])ccc2C)[n-]c1=O	ZINC000110619908	186306048	/nfs/dbraw/zinc/30/60/48/186306048.db2.gz	BMWLNYYGGIBGBC-UHFFFAOYSA-N	-2	3	289.291	2.312	10	5		CEBEHL
CC(C)c1c([O-])nc(-c2cccc([N+](=O)[O-])c2)[n-]c1=O	ZINC000110620101	186305861	/nfs/dbraw/zinc/30/58/61/186305861.db2.gz	GHGVKWHADRWVJT-UHFFFAOYSA-N	-2	3	275.264	2.174	10	5		CEBEHL
COc1cc(=O)c2c([O-])c3ccc([O-])c(OC)c3oc-2c1	ZINC000005998782	560204199	/nfs/dbraw/zinc/20/41/99/560204199.db2.gz	VKZMZDFCRUHZNI-UHFFFAOYSA-N	-2	3	288.255	2.375	10	5	biogenic,in-vitro	CEBEHL
COc1c(=O)cc([O-])c2c(O)c3c([O-])cccc3oc1-2	ZINC000014764364	361460069	/nfs/dbraw/zinc/46/00/69/361460069.db2.gz	VFHZSXCOKBPSHN-UHFFFAOYSA-N	-2	3	274.228	2.072	10	5		CEBEHL
COc1c(=O)cc(O)c2c([O-])c3c([O-])cccc3oc1-2	ZINC000014764364	361460072	/nfs/dbraw/zinc/46/00/72/361460072.db2.gz	VFHZSXCOKBPSHN-UHFFFAOYSA-N	-2	3	274.228	2.072	10	5		CEBEHL
O=C([O-])c1ccsc1[N-]C(=O)c1ccc([N+](=O)[O-])o1	ZINC000019272888	170768158	/nfs/dbraw/zinc/76/81/58/170768158.db2.gz	WXZGDNLBGRAUSH-UHFFFAOYSA-N	-2	3	282.233	2.200	10	5		CEBEHL
COc1c(=O)cc2oc3ccccc3c([O-])c-2c1[O-]	ZINC000014821861	361461596	/nfs/dbraw/zinc/46/15/96/361461596.db2.gz	PVNLFOMDIZUYGA-UHFFFAOYSA-N	-2	3	258.229	2.366	10	5	biogenic,in-vitro	CEBEHL
COc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12	ZINC000014821926	361461763	/nfs/dbraw/zinc/46/17/63/361461763.db2.gz	QMJVWEDVTZEOLQ-UHFFFAOYSA-N	-2	3	258.229	2.366	10	5		CEBEHL
Cc1cc2cc(O)cc([O-])c2c2oc(=O)cc([O-])c12	ZINC000006070476	170174088	/nfs/dbraw/zinc/17/40/88/170174088.db2.gz	URYCWSZWYNTGEX-UHFFFAOYSA-N	-2	3	258.229	2.371	10	5		CEBEHL
Cc1cc(O)c2c(=O)c3c([O-])cc([O-])cc3cc-2o1	ZINC000014815122	560099051	/nfs/dbraw/zinc/09/90/51/560099051.db2.gz	RVRLLYKHCMHGKV-UHFFFAOYSA-N	-2	3	258.229	2.371	10	5	endogenous,in-man	CEBEHL
COc1c(=O)cc([O-])c2c([O-])c3cc(O)ccc3oc1-2	ZINC000014764339	361460432	/nfs/dbraw/zinc/46/04/32/361460432.db2.gz	UREGCHRUDSFGCP-UHFFFAOYSA-N	-2	3	274.228	2.072	10	5		CEBEHL
CC(C)c1c([O-])nc(-c2ccc([N+](=O)[O-])cc2)[n-]c1=O	ZINC000110620098	186305347	/nfs/dbraw/zinc/30/53/47/186305347.db2.gz	JIIYLGYHXAULSC-UHFFFAOYSA-N	-2	3	275.264	2.174	10	5		CEBEHL
COc1c([O-])ccc2c([O-])c3c(=O)cc(O)cc-3oc21	ZINC000014764385	394464986	/nfs/dbraw/zinc/46/49/86/394464986.db2.gz	OIDDYVZHNYQRKQ-UHFFFAOYSA-N	-2	3	274.228	2.072	10	5	endogenous,in-man	CEBEHL
COc1c([O-])ccc2c(=O)c3c(O)cc([O-])cc3oc21	ZINC000014764385	394464987	/nfs/dbraw/zinc/46/49/87/394464987.db2.gz	OIDDYVZHNYQRKQ-UHFFFAOYSA-N	-2	3	274.228	2.072	10	5	endogenous,in-man	CEBEHL
O=C([O-])c1ccc([N-]c2ncc([N+](=O)[O-])cn2)c(Cl)c1	ZINC000071393277	176149184	/nfs/dbraw/zinc/14/91/84/176149184.db2.gz	BQKDHDSWAQHAAB-UHFFFAOYSA-N	-2	3	294.654	2.480	10	5		CEBEHL
COc1cc([O-])c2c([O-])c3c(=O)ccc(OC)c-3oc2c1	ZINC000006018122	560204327	/nfs/dbraw/zinc/20/43/27/560204327.db2.gz	GNSHHHWDGOHNPC-UHFFFAOYSA-N	-2	3	288.255	2.375	10	5	biogenic,in-vitro	CEBEHL
COc1cc(=O)c2c([O-])c3c([O-])ccc(OC)c3oc-2c1	ZINC000006018122	560204329	/nfs/dbraw/zinc/20/43/29/560204329.db2.gz	GNSHHHWDGOHNPC-UHFFFAOYSA-N	-2	3	288.255	2.375	10	5	biogenic,in-vitro	CEBEHL
CCCc1c([O-])nc(-c2ccc([N+](=O)[O-])cc2)[n-]c1=O	ZINC000110619793	186305200	/nfs/dbraw/zinc/30/52/00/186305200.db2.gz	DPLHTHVJSDCVFK-UHFFFAOYSA-N	-2	3	275.264	2.003	10	5		CEBEHL
COc1cc(=O)c2c([O-])c3c([O-])cccc3oc-2c1	ZINC000014821971	361461239	/nfs/dbraw/zinc/46/12/39/361461239.db2.gz	OWROAXRUPFOHOO-UHFFFAOYSA-N	-2	3	258.229	2.366	10	5		CEBEHL
COc1cc([O-])c2c([O-])c3c(=O)cccc-3oc2c1	ZINC000014821971	361461248	/nfs/dbraw/zinc/46/12/48/361461248.db2.gz	OWROAXRUPFOHOO-UHFFFAOYSA-N	-2	3	258.229	2.366	10	5		CEBEHL
COc1cc([O-])cc2oc3cc([O-])cc(O)c3c(=O)c12	ZINC000014764539	361460054	/nfs/dbraw/zinc/46/00/54/361460054.db2.gz	FTDPMUIYQFTFJU-UHFFFAOYSA-N	-2	3	274.228	2.072	10	5		CEBEHL
Cc1ccnc([N-][C@@](C)(C(=O)[O-])C(F)(F)F)c1[N+](=O)[O-]	ZINC000094222148	184765473	/nfs/dbraw/zinc/76/54/73/184765473.db2.gz	VCYXKDYRFLUJDE-VIFPVBQESA-N	-2	3	293.201	2.116	10	5		CEBEHL
O=[N+]([O-])c1ccc([O-])c(-c2n[n-]c(-c3ccco3)n2)c1	ZINC000072237745	176346816	/nfs/dbraw/zinc/34/68/16/176346816.db2.gz	ZFDMYIHQBVJIMD-UHFFFAOYSA-N	-2	3	272.220	2.346	10	5		CEBEHL
O=[N+]([O-])c1ccc([O-])c(-c2n[n-]c(-c3cccnc3)n2)c1	ZINC000072237754	176346506	/nfs/dbraw/zinc/34/65/06/176346506.db2.gz	DALIODVCLIYKAQ-UHFFFAOYSA-N	-2	3	283.247	2.148	10	5		CEBEHL
CC(C)c1c([O-])nc(-c2ccccc2[N+](=O)[O-])[n-]c1=O	ZINC000110620346	186306002	/nfs/dbraw/zinc/30/60/02/186306002.db2.gz	MXRDVIAQVJJPOG-UHFFFAOYSA-N	-2	3	275.264	2.174	10	5		CEBEHL
COc1c([O-])c2c([O-])c3cc(O)ccc3oc-2cc1=O	ZINC000014764130	361460080	/nfs/dbraw/zinc/46/00/80/361460080.db2.gz	GLXRAYJUKLGHEP-UHFFFAOYSA-N	-2	3	274.228	2.072	10	5	biogenic,in-vitro	CEBEHL
O=C([O-])c1cnc2c3ccc(Cl)cc3[n-]cc-2c1=O	ZINC000584597693	344961879	/nfs/dbraw/zinc/96/18/79/344961879.db2.gz	OYNSVDHEZVEYKX-UHFFFAOYSA-N	-2	3	274.663	2.428	10	5		CEBEHL
CCCc1c([O-])nc(-c2cccc([N+](=O)[O-])c2)[n-]c1=O	ZINC000110619796	186305400	/nfs/dbraw/zinc/30/54/00/186305400.db2.gz	BNLOIBVLLHIQEQ-UHFFFAOYSA-N	-2	3	275.264	2.003	10	5		CEBEHL
O=C([O-])c1ccc(CNc2ccc([O-])cc2[N+](=O)[O-])o1	ZINC000071395986	176149536	/nfs/dbraw/zinc/14/95/36/176149536.db2.gz	XZQUREKGYSELGA-UHFFFAOYSA-N	-2	3	278.220	2.204	10	5		CEBEHL
COc1cccc2c([O-])c3c([O-])c(OC)c(=O)cc-3oc12	ZINC000014764107	361460194	/nfs/dbraw/zinc/46/01/94/361460194.db2.gz	FSHBRPRDVOJBQZ-UHFFFAOYSA-N	-2	3	288.255	2.375	10	5		CEBEHL