smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc(C)c(-c2csc([N-]c3ccccc3[N+](=O)[O-])n2)s1	ZINC000005065331	563994118	/nfs/dbraw/zinc/99/41/18/563994118.db2.gz	WIYUWKYYPIOXMJ-UHFFFAOYSA-N	-1	0	332.410	4.535	50	5		EJBARM
CC(C)=CCc1cc2c3oc4cc(O)ccc4c3c(=O)oc2cc1[O-]	ZINC000000899902	563365964	/nfs/dbraw/zinc/36/59/64/563365964.db2.gz	YABIJLLNNFURIJ-UHFFFAOYSA-N	-1	0	336.343	4.612	50	5	endogenous,in-man	EJBARM
O=[N+]([O-])c1ccc(Oc2cc(C(F)(F)F)ccc2Cl)cc1[O-]	ZINC000034925457	564057371	/nfs/dbraw/zinc/05/73/71/564057371.db2.gz	LAQHVVDEDALXRE-UHFFFAOYSA-N	-1	0	333.649	4.765	50	5		EJBARM
O=C([O-])c1ccccc1C(=O)c1c2ccccc2cc2ccccc21	ZINC000000311981	201459516	/nfs/dbraw/zinc/45/95/16/201459516.db2.gz	MOQVWBBLSOWSJL-UHFFFAOYSA-N	-1	0	326.351	4.922	50	5		EJBARM
O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21	ZINC000058638454	563947079	/nfs/dbraw/zinc/94/70/79/563947079.db2.gz	MUOKSQABCJCOPU-UHFFFAOYSA-N	-1	0	349.777	4.878	50	5	in-man	EJBARM
COc1ccc(-c2cc(C(=O)[O-])c3ccc4ccccc4c3n2)cc1	ZINC000071770445	203111451	/nfs/dbraw/zinc/11/14/51/203111451.db2.gz	SQBDBDSRDICIFB-UHFFFAOYSA-N	-1	0	329.355	4.762	50	5		EJBARM
Cc1ccc(C(c2ccc(C)o2)c2cc(C)cc([N+](=O)[O-])c2[O-])o1	ZINC000019733258	212058469	/nfs/dbraw/zinc/05/84/69/212058469.db2.gz	GMEXVTITDABLEK-UHFFFAOYSA-N	-1	0	327.336	4.592	50	5	aggregator	EJBARM
O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C/c1ccc(-c2ccccc2)cc1	ZINC000006605692	564092654	/nfs/dbraw/zinc/09/26/54/564092654.db2.gz	COWFYVYLKNQTHY-DHZHZOJOSA-N	-1	0	346.342	4.525	50	5		EJBARM
Cc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])cc(C)c2[O-])o1	ZINC000019733030	212058060	/nfs/dbraw/zinc/05/80/60/212058060.db2.gz	JIDFKSDQIXMXLT-UHFFFAOYSA-N	-1	0	327.336	4.592	50	5		EJBARM
O=S(=O)([O-])c1ccc2c(Cl)c3ccccc3c(Cl)c2c1	ZINC000002288277	564130296	/nfs/dbraw/zinc/13/02/96/564130296.db2.gz	RHOGWFVXOMXFFW-UHFFFAOYSA-N	-1	0	327.188	4.547	50	5		EJBARM
O=C([O-])c1cnc2c3ccccc3ccc2c1Nc1cccc(O)c1	ZINC000019794107	212068529	/nfs/dbraw/zinc/06/85/29/212068529.db2.gz	SLTUKAJOVQNCBK-UHFFFAOYSA-N	-1	0	330.343	4.535	50	5		EJBARM
Cc1cc(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])c(C)cc1Cl	ZINC000000092133	563976497	/nfs/dbraw/zinc/97/64/97/563976497.db2.gz	WLICBCVQCHRAGA-UHFFFAOYSA-N	-1	0	337.784	4.714	50	5		EJBARM
O=[N+]([O-])c1ccc([O-])cc1Oc1ccc(C(F)(F)F)cc1Cl	ZINC000034929083	213000679	/nfs/dbraw/zinc/00/06/79/213000679.db2.gz	KBDFDHPBOBHNMN-UHFFFAOYSA-N	-1	0	333.649	4.765	50	5		EJBARM
O=C(c1ccccc1)c1ccc(/C=C/c2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000019883893	212079399	/nfs/dbraw/zinc/07/93/99/212079399.db2.gz	ZFUSGRWHEKOHDG-DHZHZOJOSA-N	-1	0	345.354	4.702	50	5		EJBARM
COc1ccc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)c(F)c1	ZINC000000086373	563220398	/nfs/dbraw/zinc/22/03/98/563220398.db2.gz	WXCSPHXZUJQZIE-UHFFFAOYSA-N	-1	0	347.345	4.901	50	5		EJBARM
O=[N+]([O-])c1cc(Cl)cc(/C=C/c2ccccc2OC(F)F)c1[O-]	ZINC000067321436	215133738	/nfs/dbraw/zinc/13/37/38/215133738.db2.gz	ITDCGQBMPHYWGS-AATRIKPKSA-N	-1	0	341.697	4.726	50	5		EJBARM
O=C([O-])c1cc(-c2cccc(OCc3ccccc3)c2)cc([N+](=O)[O-])c1	ZINC000085476737	563973791	/nfs/dbraw/zinc/97/37/91/563973791.db2.gz	VBYSQNKCQOGZNO-UHFFFAOYSA-N	-1	0	349.342	4.539	50	5		EJBARM