smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccc(Cl)cc1	ZINC000009234981	569294723	/nfs/dbraw/zinc/29/47/23/569294723.db2.gz	CCTIYJANASKVHL-WEVVVXLNSA-N	-2	0	429.816	3.795	40	5		IHBBRL
O=C([O-])[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000021991919	527647987	/nfs/dbraw/zinc/64/79/87/527647987.db2.gz	JZUZJVFERQWLNC-HXUWFJFHSA-N	-2	0	448.431	3.835	40	5		IHBBRL
O=C([O-])CCSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1	ZINC000408749168	556619785	/nfs/dbraw/zinc/61/97/85/556619785.db2.gz	FBKYTJTYVTYZCZ-UHFFFAOYSA-N	-2	0	447.450	3.722	40	5		IHBBRL
O=c1[n-]c(C=Cc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)nc([O-])c1[N+](=O)[O-]	ZINC000409340055	557067963	/nfs/dbraw/zinc/06/79/63/557067963.db2.gz	PRLXIPGREWSDDQ-DAXSKMNVSA-N	-2	0	441.312	3.575	40	5		IHBBRL
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1OCc1c(F)cccc1Cl	ZINC000013482063	557231675	/nfs/dbraw/zinc/23/16/75/557231675.db2.gz	UCCWGEBVHZOMIN-VURMDHGXSA-N	-2	0	447.806	3.934	40	5		IHBBRL
O=C([O-])c1cc(-c2cc(C(=O)[O-])c3cc([N+](=O)[O-])ccc3n2)nc2ccc([N+](=O)[O-])cc21	ZINC000059842855	556314485	/nfs/dbraw/zinc/31/44/85/556314485.db2.gz	NPSKKWLYJKXRJK-UHFFFAOYSA-N	-2	0	434.320	3.663	40	5		IHBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccccc1Cl	ZINC000009234878	569294617	/nfs/dbraw/zinc/29/46/17/569294617.db2.gz	HKPFOOOCYPSNBT-VQHVLOKHSA-N	-2	0	429.816	3.795	40	5		IHBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccccc1F	ZINC000009010347	555506465	/nfs/dbraw/zinc/50/64/65/555506465.db2.gz	XJASSMYUYBQZJG-NTMALXAHSA-N	-2	0	427.388	3.671	40	5		IHBBRL
COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc([N+](=O)[O-])ccc3[O-])C(=O)[O-])o2)c1	ZINC000408632505	557422770	/nfs/dbraw/zinc/42/27/70/557422770.db2.gz	JHBPZABBLHKNSM-PXNMLYILSA-N	-2	0	445.409	3.585	40	5		IHBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1Oc1nc(Cl)ncc1F	ZINC000409338490	556637525	/nfs/dbraw/zinc/63/75/25/556637525.db2.gz	KWGKZJKYNGEGNV-XQRVVYSFSA-N	-2	0	449.782	3.740	40	5		IHBBRL
O=c1[n-]c(C=Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc([O-])c1[N+](=O)[O-]	ZINC000409351177	557078705	/nfs/dbraw/zinc/07/87/05/557078705.db2.gz	ZXVCOTDEPUNOLL-YVMONPNESA-N	-2	0	441.312	3.575	40	5		IHBBRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])ccc2[O-])C(=O)[O-])n[nH]1	ZINC000408631521	557422694	/nfs/dbraw/zinc/42/26/94/557422694.db2.gz	JYPXSNLEFVVDBN-CHHVJCJISA-N	-2	0	448.844	3.965	40	5		IHBBRL
COc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c1OCc1ccc(Cl)cc1	ZINC000013482076	557231668	/nfs/dbraw/zinc/23/16/68/557231668.db2.gz	GAWOOLVLADRLLB-YFHOEESVSA-N	-2	0	429.816	3.795	40	5		IHBBRL
CN(C)c1ccc2c(c1)[o+]c1cc(N(C)C)ccc1c2-c1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000022054134	522253973	/nfs/dbraw/zinc/25/39/73/522253973.db2.gz	COCMHKNAGZHBDZ-UHFFFAOYSA-O	-2	0	431.468	3.699	40	5	in-vitro	IHBBRL
O=C([O-])CCSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1	ZINC000408750660	556228156	/nfs/dbraw/zinc/22/81/56/556228156.db2.gz	QAHUCPJEADONLA-UHFFFAOYSA-N	-2	0	447.450	3.722	40	5		IHBBRL