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=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000109058061	526067312	/nfs/dbraw/zinc/06/73/12/526067312.db2.gz	PGBFVGNAVLWLTN-IHWYPQMZSA-N	-2	0	350.243	1.589	40	5		FDBBRL
O=C([O-])CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C1=O	ZINC000409132328	570729353	/nfs/dbraw/zinc/72/93/53/570729353.db2.gz	ZLBRMFVNGFETDG-KRXBUXKQSA-N	-2	0	369.267	1.330	40	5		FDBBRL
O=C([O-])[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O	ZINC000001698096	204017513	/nfs/dbraw/zinc/01/75/13/204017513.db2.gz	DPWOSPPSFSUKHY-CYBMUJFWSA-N	-2	0	356.290	1.592	40	5	in-vitro	FDBBRL
C[C@H](NC(=O)c1ccc([C@@H](C[N+](=O)[O-])SCCC(=O)[O-])cc1)C(=O)[O-]	ZINC000001609241	518234739	/nfs/dbraw/zinc/23/47/39/518234739.db2.gz	BCOPSWRKZURYOI-JOYOIKCWSA-N	-2	0	370.383	1.415	40	5		FDBBRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409142327	263533454	/nfs/dbraw/zinc/53/34/54/263533454.db2.gz	KTVCBAUNMVIQAH-RUDMXATFSA-N	-2	0	354.296	1.430	40	5		FDBBRL
C[C@@H](NC(=O)c1ccc([C@H](C[N+](=O)[O-])SCCC(=O)[O-])cc1)C(=O)[O-]	ZINC000001609244	518234681	/nfs/dbraw/zinc/23/46/81/518234681.db2.gz	BCOPSWRKZURYOI-SKDRFNHKSA-N	-2	0	370.383	1.415	40	5		FDBBRL
COc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c1OCC(=O)[O-]	ZINC000102653315	222302942	/nfs/dbraw/zinc/30/29/42/222302942.db2.gz	YFOGEHLJFQNLRN-WAYWQWQTSA-N	-3	0	363.282	1.026	40	5		FDBBRL
O=C([O-])[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O	ZINC000001995681	210376489	/nfs/dbraw/zinc/37/64/89/210376489.db2.gz	DPWOSPPSFSUKHY-ZDUSSCGKSA-N	-2	0	356.290	1.592	40	5	in-vitro	FDBBRL
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c1[O-]	ZINC000409139875	570731499	/nfs/dbraw/zinc/73/14/99/570731499.db2.gz	BXRQEXIVEDVOPL-ONNFQVAWSA-N	-2	0	368.323	1.820	40	5		FDBBRL
COc1cccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1OCC(=O)[O-]	ZINC000032687740	519525377	/nfs/dbraw/zinc/52/53/77/519525377.db2.gz	RJGQBXLNCXPQMA-WAYWQWQTSA-N	-2	0	363.282	1.026	40	5		FDBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc([N+](=O)[O-])c1[O-]	ZINC000105240931	525479585	/nfs/dbraw/zinc/47/95/85/525479585.db2.gz	HSCBILAGRCPAAP-ONEGZZNKSA-N	-2	0	364.270	1.567	40	5		FDBBRL
CCOc1cc([N+](=O)[O-])cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1[O-]	ZINC000059087047	263416519	/nfs/dbraw/zinc/41/65/19/263416519.db2.gz	VRWDOUKMBXSNCK-ONEGZZNKSA-N	-2	0	364.270	1.567	40	5		FDBBRL
COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c1[O-]	ZINC000409125766	570582064	/nfs/dbraw/zinc/58/20/64/570582064.db2.gz	FECBHKOTRFDONR-YCRREMRBSA-N	-2	0	354.296	1.430	40	5		FDBBRL
O=C([O-])c1ccc(CS(=O)(=O)c2ccccc2C(=O)[O-])c([N+](=O)[O-])c1	ZINC000001624306	518234400	/nfs/dbraw/zinc/23/44/00/518234400.db2.gz	RFFSENHRZUIDJC-UHFFFAOYSA-N	-2	0	365.319	1.965	40	5		FDBBRL
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000059109351	522333917	/nfs/dbraw/zinc/33/39/17/522333917.db2.gz	AORDOMOKAYRECB-ONEGZZNKSA-N	-2	0	364.270	1.567	40	5		FDBBRL
CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409132056	570729367	/nfs/dbraw/zinc/72/93/67/570729367.db2.gz	KUIHVYZUJFHZHS-BJMVGYQFSA-N	-2	0	368.323	1.820	40	5		FDBBRL
Cc1nnc(SC(=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)[O-])[nH]1	ZINC000409189152	570737276	/nfs/dbraw/zinc/73/72/76/570737276.db2.gz	DJQODKNZRHRZMV-OQFOIZHKSA-N	-2	0	367.299	1.853	40	5		FDBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)[O-]	ZINC000102653310	222302015	/nfs/dbraw/zinc/30/20/15/222302015.db2.gz	RBHBEWQWGSWVRQ-HYXAFXHYSA-N	-3	0	363.282	1.026	40	5		FDBBRL
O=C([O-])c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)[O-])c1	ZINC000004265699	219559756	/nfs/dbraw/zinc/55/97/56/219559756.db2.gz	OGXXNGJOEMSOSX-UHFFFAOYSA-N	-2	0	366.307	1.792	40	5		FDBBRL
C[C@@H](NC(=O)c1ccc([C@@H](C[N+](=O)[O-])SCCC(=O)[O-])cc1)C(=O)[O-]	ZINC000001609242	518233932	/nfs/dbraw/zinc/23/39/32/518233932.db2.gz	BCOPSWRKZURYOI-BXKDBHETSA-N	-2	0	370.383	1.415	40	5		FDBBRL
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)[O-]	ZINC000032690759	519526125	/nfs/dbraw/zinc/52/61/25/519526125.db2.gz	GKLOIJOZDJAZNW-RQOWECAXSA-N	-2	0	363.282	1.026	40	5		FDBBRL
C[C@H](NC(=O)c1ccc([C@H](C[N+](=O)[O-])SCCC(=O)[O-])cc1)C(=O)[O-]	ZINC000001609243	518234756	/nfs/dbraw/zinc/23/47/56/518234756.db2.gz	BCOPSWRKZURYOI-CABZTGNLSA-N	-2	0	370.383	1.415	40	5		FDBBRL