smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)ccc1[O-]	ZINC000036096794	556716746	/nfs/dbraw/zinc/71/67/46/556716746.db2.gz	BYOFVPUEDDYENS-LALPHHSUSA-N	-2	0	447.416	2.631	40	5		IFBBRL
CC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3cccc(Cl)c3C)c(O)c12	ZINC000103769248	557441498	/nfs/dbraw/zinc/44/14/98/557441498.db2.gz	CNJHWVPMGDJLNI-FUHWJXTLSA-N	-2	0	426.816	2.880	40	5		IFBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1Oc1ncccc1[N+](=O)[O-]	ZINC000035198712	555994234	/nfs/dbraw/zinc/99/42/34/555994234.db2.gz	WFUKHAKGNDKKSJ-FNORWQNLSA-N	-2	0	427.329	2.658	40	5		IFBBRL
CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c2c(O)n(-c3cccc(Cl)c3C)c(O)c12	ZINC000103769292	557441419	/nfs/dbraw/zinc/44/14/19/557441419.db2.gz	OOYCQVXADWPACX-WMZOPIPTSA-N	-2	0	426.816	2.880	40	5		IFBBRL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1[N+](=O)[O-]	ZINC000020460960	525608659	/nfs/dbraw/zinc/60/86/59/525608659.db2.gz	HGWDKHPXPQAZAL-UHFFFAOYSA-N	-2	0	448.482	2.900	40	5		IFBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)N1CCC(C)CC1	ZINC000408605230	557421418	/nfs/dbraw/zinc/42/14/18/557421418.db2.gz	LBMUPLNFFKKNNX-GQCTYLIASA-N	-2	0	444.444	2.612	40	5		IFBBRL
CC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3cccc(Cl)c3C)c(O)c12	ZINC000103769244	557441487	/nfs/dbraw/zinc/44/14/87/557441487.db2.gz	CNJHWVPMGDJLNI-AEFFLSMTSA-N	-2	0	426.816	2.880	40	5		IFBBRL
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1	ZINC000040945823	569522601	/nfs/dbraw/zinc/52/26/01/569522601.db2.gz	GHEBIIQPSBNCPM-UHFFFAOYSA-N	-2	0	434.455	2.591	40	5		IFBBRL
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1	ZINC000038771380	569469065	/nfs/dbraw/zinc/46/90/65/569469065.db2.gz	IBYSWFOZADZLKB-UHFFFAOYSA-N	-2	0	434.455	2.591	40	5		IFBBRL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000003069529	569584228	/nfs/dbraw/zinc/58/42/28/569584228.db2.gz	UWYZUIDVKMGQJD-UHFFFAOYSA-N	-2	0	440.484	2.653	40	5		IFBBRL
O=[N+]([O-])c1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)ccc1[O-]	ZINC000170623510	569147901	/nfs/dbraw/zinc/14/79/01/569147901.db2.gz	BYOFVPUEDDYENS-XUJVJEKNSA-N	-2	0	447.416	2.631	40	5		IFBBRL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000020456950	527376962	/nfs/dbraw/zinc/37/69/62/527376962.db2.gz	WXNGBYIDNSIRIV-UHFFFAOYSA-N	-2	0	434.455	2.591	40	5		IFBBRL
CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c2c(O)n(-c3cccc(Cl)c3C)c(O)c12	ZINC000103769300	557441519	/nfs/dbraw/zinc/44/15/19/557441519.db2.gz	OOYCQVXADWPACX-FUHWJXTLSA-N	-2	0	426.816	2.880	40	5		IFBBRL
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c([O-])c(Br)c2)[nH]1	ZINC000033400761	569243911	/nfs/dbraw/zinc/24/39/11/569243911.db2.gz	GWSGMCUKTQMBEO-OWOJBTEDSA-N	-2	0	433.012	2.785	40	5		IFBBRL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1	ZINC000216338428	569429375	/nfs/dbraw/zinc/42/93/75/569429375.db2.gz	SQUFIXGHAYYENP-UHFFFAOYSA-N	-2	0	434.455	2.591	40	5		IFBBRL
CC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3cccc(Cl)c3C)c(O)c12	ZINC000103769241	557441530	/nfs/dbraw/zinc/44/15/30/557441530.db2.gz	CNJHWVPMGDJLNI-WMZOPIPTSA-N	-2	0	426.816	2.880	40	5		IFBBRL
CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c2c(O)n(-c3cccc(Cl)c3C)c(O)c12	ZINC000103769296	557441548	/nfs/dbraw/zinc/44/15/48/557441548.db2.gz	OOYCQVXADWPACX-AEFFLSMTSA-N	-2	0	426.816	2.880	40	5		IFBBRL
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1	ZINC000038771423	569469070	/nfs/dbraw/zinc/46/90/70/569469070.db2.gz	XMDMJVUMYNMWRL-UHFFFAOYSA-N	-2	0	448.482	2.900	40	5		IFBBRL
Cc1nnc(SC(=Cc2cc(I)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])[nH]1	ZINC000409188575	556988596	/nfs/dbraw/zinc/98/85/96/556988596.db2.gz	DSWRCSFFIMMHHC-WTKPLQERSA-N	-2	0	448.198	2.549	40	5		IFBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)N1CCCCC1	ZINC000408608904	557421698	/nfs/dbraw/zinc/42/16/98/557421698.db2.gz	XLOVMUQRELTKSA-VQHVLOKHSA-N	-2	0	444.444	2.756	40	5		IFBBRL
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c1	ZINC000030752736	569447669	/nfs/dbraw/zinc/44/76/69/569447669.db2.gz	GGURHTHWLPJWHD-UHFFFAOYSA-N	-2	0	434.455	2.591	40	5		IFBBRL
Cc1nnc(S/C(=C\c2cc(I)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])o1	ZINC000408632795	557423020	/nfs/dbraw/zinc/42/30/20/557423020.db2.gz	STEDPYZJFMOOOF-WTKPLQERSA-N	-2	0	449.182	2.814	40	5		IFBBRL
O=[N+]([O-])c1cc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)ccc1[O-]	ZINC000036096789	568950613	/nfs/dbraw/zinc/95/06/13/568950613.db2.gz	BYOFVPUEDDYENS-TYNCELHUSA-N	-2	0	447.416	2.631	40	5		IFBBRL
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000016978290	569169052	/nfs/dbraw/zinc/16/90/52/569169052.db2.gz	LULMSUOIMDATMJ-UHFFFAOYSA-N	-2	0	448.482	2.900	40	5		IFBBRL
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000040945634	569522625	/nfs/dbraw/zinc/52/26/25/569522625.db2.gz	HIZKETJSZYOEQX-UHFFFAOYSA-N	-2	0	434.455	2.591	40	5		IFBBRL
O=[N+]([O-])c1cc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)ccc1[O-]	ZINC000170623509	569147876	/nfs/dbraw/zinc/14/78/76/569147876.db2.gz	BYOFVPUEDDYENS-JMSVASOKSA-N	-2	0	447.416	2.631	40	5		IFBBRL