smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@@H]1CC(=O)N(CC[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1	ZINC000275015528	530466316	/nfs/dbraw/zinc/46/63/16/530466316.db2.gz	QSDDLNSTSSYDEH-MRVPVSSYSA-N	-2	1	375.334	-0.055	20	5		GBBDML
O=C([O-])[C@H]1CC(=O)N(CC[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1	ZINC000275015530	530131056	/nfs/dbraw/zinc/13/10/56/530131056.db2.gz	QSDDLNSTSSYDEH-QMMMGPOBSA-N	-2	1	375.334	-0.055	20	5		GBBDML
CCS(=O)(=O)NCCS(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C(=O)[O-]	ZINC000275085865	530131145	/nfs/dbraw/zinc/13/11/45/530131145.db2.gz	ZPTXVLVYXSZSTB-UHFFFAOYSA-N	-2	1	381.388	-0.026	20	5		GBBDML
CCn1cc(S(=O)(=O)[N-]C[C@H](Cc2cnn(C)c2)C(=O)[O-])c([N+](=O)[O-])n1	ZINC000547899074	1072301527	/nfs/dbraw/zinc/30/15/27/1072301527.db2.gz	OBLPLEPPTANHNQ-JTQLQIEISA-N	-2	1	386.390	-0.234	20	5		GBBDML
CCn1cc(S(=O)(=O)[N-]C[C@@H](Cc2cnn(C)c2)C(=O)[O-])c([N+](=O)[O-])n1	ZINC000547899075	1072301377	/nfs/dbraw/zinc/30/13/77/1072301377.db2.gz	OBLPLEPPTANHNQ-SNVBAGLBSA-N	-2	1	386.390	-0.234	20	5		GBBDML
CCn1cc(S(=O)(=O)[N-]CCN2C[C@H](C(=O)[O-])CC2=O)c([N+](=O)[O-])n1	ZINC000548545160	530449209	/nfs/dbraw/zinc/44/92/09/530449209.db2.gz	ZLWGMKHDALVNED-MRVPVSSYSA-N	-2	1	375.363	-0.977	20	5		GBBDML
CCn1cc(S(=O)(=O)[N-]CCN2C[C@@H](C(=O)[O-])CC2=O)c([N+](=O)[O-])n1	ZINC000548545170	530449191	/nfs/dbraw/zinc/44/91/91/530449191.db2.gz	ZLWGMKHDALVNED-QMMMGPOBSA-N	-2	1	375.363	-0.977	20	5		GBBDML
CC(C)[C@@H](C(=O)[O-])N1CC[C@@H]([N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])C1=O	ZINC000568490069	1073571003	/nfs/dbraw/zinc/57/10/03/1073571003.db2.gz	FLIPENDZSWFQIH-KOLCDFICSA-N	-2	1	386.386	-0.022	20	5		GBBDML
O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000609128324	530075914	/nfs/dbraw/zinc/07/59/14/530075914.db2.gz	KROMBIWZWTVPDG-UHFFFAOYSA-N	-2	1	396.175	-0.164	20	5		GBBDML
NC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000614312864	530118077	/nfs/dbraw/zinc/11/80/77/530118077.db2.gz	GFQIEUCNLOKGEM-LURJTMIESA-N	-2	1	396.175	-0.036	20	5		GBBDML
NC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000614312865	530117844	/nfs/dbraw/zinc/11/78/44/530117844.db2.gz	GFQIEUCNLOKGEM-ZCFIWIBFSA-N	-2	1	396.175	-0.036	20	5		GBBDML
NC(=O)C[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000776445478	637802725	/nfs/dbraw/zinc/80/27/25/637802725.db2.gz	XNILFZHQGYNCAZ-LURJTMIESA-N	-2	1	396.175	-0.036	20	5		GBBDML
NC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000776445479	637802831	/nfs/dbraw/zinc/80/28/31/637802831.db2.gz	XNILFZHQGYNCAZ-ZCFIWIBFSA-N	-2	1	396.175	-0.036	20	5		GBBDML
O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)c1ccc(-c2nn[n-]n2)nc1	ZINC000823285300	606182629	/nfs/dbraw/zinc/18/26/29/606182629.db2.gz	PXBQYEFFKOMFDH-UHFFFAOYSA-N	-2	1	376.314	-0.316	20	5		GBBDML
O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)c1ccc(-c2nnn[n-]2)nc1	ZINC000823285300	606182627	/nfs/dbraw/zinc/18/26/27/606182627.db2.gz	PXBQYEFFKOMFDH-UHFFFAOYSA-N	-2	1	376.314	-0.316	20	5		GBBDML
COCCN(CC(=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1	ZINC000826157790	608010576	/nfs/dbraw/zinc/01/05/76/608010576.db2.gz	MAIMEXKEWMMRAS-UHFFFAOYSA-N	-2	1	386.346	-0.503	20	5		GBBDML
O=C([O-])[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCO1	ZINC000826461144	608011378	/nfs/dbraw/zinc/01/13/78/608011378.db2.gz	HXFYTBSJOJURIL-MRVPVSSYSA-N	-2	1	384.330	-0.751	20	5		GBBDML
O=C([O-])[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCO1	ZINC000826461145	608011336	/nfs/dbraw/zinc/01/13/36/608011336.db2.gz	HXFYTBSJOJURIL-QMMMGPOBSA-N	-2	1	384.330	-0.751	20	5		GBBDML
O=C([O-])C1([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCS(=O)(=O)CC1	ZINC000833175829	601808538	/nfs/dbraw/zinc/80/85/38/601808538.db2.gz	POGDFKUCPJMEDA-UHFFFAOYSA-N	-2	1	384.413	-0.033	20	5		GBBDML
O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000917722577	637538098	/nfs/dbraw/zinc/53/80/98/637538098.db2.gz	YHVHAKCKWXRRNQ-UHFFFAOYSA-N	-2	1	396.175	-0.164	20	5		GBBDML