smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000033352996	559066832	/nfs/dbraw/zinc/06/68/32/559066832.db2.gz	XGDRLUOCCGMFEF-UHFFFAOYSA-N	-2	0	408.279	3.057	50	5		HGBARL
O=C([O-])c1ccc2c(=O)n3cc(C(=O)c4cc(F)ccc4[O-])cc(Cl)c3nc2c1	ZINC000003418788	568899526	/nfs/dbraw/zinc/89/95/26/568899526.db2.gz	SQHOQXQMQYBOCX-UHFFFAOYSA-N	-2	0	412.760	3.275	50	5		HGBARL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1cccc(C)c1	ZINC000009010318	569391184	/nfs/dbraw/zinc/39/11/84/569391184.db2.gz	KQOPNTAEDSIVLQ-VQHVLOKHSA-N	-2	0	409.398	3.450	50	5		HGBARL
O=c1nc([S-])[n-]c2c1C(c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c([S-])nc1O2	ZINC000013786022	558868834	/nfs/dbraw/zinc/86/88/34/558868834.db2.gz	YQUTVYJZCJEZAE-UHFFFAOYSA-N	-3	0	403.401	3.197	50	5		HGBARL
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Br	ZINC000006166202	569015816	/nfs/dbraw/zinc/01/58/16/569015816.db2.gz	RUEDLDXSANCGSO-UHFFFAOYSA-N	-2	0	415.221	3.165	50	5		HGBARL
Cc1cc([O-])c(CC(Cc2c([O-])cc(C)oc2=O)c2cccc([N+](=O)[O-])c2)c(=O)o1	ZINC000016756405	569262304	/nfs/dbraw/zinc/26/23/04/569262304.db2.gz	UCYXZQFSDNYZDO-UHFFFAOYSA-N	-2	0	413.382	3.098	50	5		HGBARL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccc(C)cc1	ZINC000015009308	560779659	/nfs/dbraw/zinc/77/96/59/560779659.db2.gz	CEKNFNQADGYGGA-CSKARUKUSA-N	-2	0	409.398	3.450	50	5		HGBARL
O=C([O-])c1ccc(Cl)c(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)o2)c1	ZINC000017056202	569272497	/nfs/dbraw/zinc/27/24/97/569272497.db2.gz	VHWVIHXKQPQXMO-ZZXKWVIFSA-N	-2	0	403.734	3.166	50	5		HGBARL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccc(F)cc1	ZINC000009235026	569392001	/nfs/dbraw/zinc/39/20/01/569392001.db2.gz	IACUFXSGXBBDBU-WEVVVXLNSA-N	-2	0	413.361	3.281	50	5		HGBARL
Cc1cc([O-])c(CC(Cc2c([O-])cc(C)oc2=O)c2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000016756408	558805755	/nfs/dbraw/zinc/80/57/55/558805755.db2.gz	USWHLEAYOYEPFZ-UHFFFAOYSA-N	-2	0	413.382	3.098	50	5		HGBARL
O=C(Nc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000032797794	527400760	/nfs/dbraw/zinc/40/07/60/527400760.db2.gz	DHSIIUZRYIOQIV-UHFFFAOYSA-N	-2	0	413.411	3.354	50	5		HGBARL
O=c1nc([S-])[n-]c2c1C(c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c([S-])nc1O2	ZINC000013799665	558881475	/nfs/dbraw/zinc/88/14/75/558881475.db2.gz	UYLYXNZSRMQYRO-UHFFFAOYSA-N	-3	0	403.401	3.197	50	5	in-vivo	HGBARL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccccc1F	ZINC000009234965	569391993	/nfs/dbraw/zinc/39/19/93/569391993.db2.gz	SUHCXUQUJGHTDR-VQHVLOKHSA-N	-2	0	413.361	3.281	50	5		HGBARL
NNC(=S)Nc1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000025781561	558649703	/nfs/dbraw/zinc/64/97/03/558649703.db2.gz	MEUCHQDLZYLNQY-UHFFFAOYSA-N	-2	0	421.434	3.129	50	5	in-vitro	HGBARL
O=C([O-])c1ccc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)o2)cc1Cl	ZINC000009187572	569391713	/nfs/dbraw/zinc/39/17/13/569391713.db2.gz	HXOAKJKRZHYZEY-ZZXKWVIFSA-N	-2	0	403.734	3.166	50	5		HGBARL