smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)cc2)ncn1	ZINC000000947840	551588485	/nfs/dbraw/zinc/58/84/85/551588485.db2.gz	AIPUQEKUPUCENX-UHFFFAOYSA-N	0	2	502.508	3.798	50	5		KHBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cc2)nc(OC)n1	ZINC000001747989	551692492	/nfs/dbraw/zinc/69/24/92/551692492.db2.gz	UQMNDTOPDJCGLZ-UHFFFAOYSA-N	0	2	515.529	3.670	50	5		KHBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)cc2)nc(OC)n1	ZINC000002090133	551758516	/nfs/dbraw/zinc/75/85/16/551758516.db2.gz	HKKZQOUEASYDDW-UHFFFAOYSA-N	0	2	569.552	3.936	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccs1	ZINC000002139668	1066880319	/nfs/dbraw/zinc/88/03/19/1066880319.db2.gz	IIUGSJBLESRPIP-DJAVKIJBSA-N	0	2	533.587	3.611	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccs1	ZINC000002139678	1066880275	/nfs/dbraw/zinc/88/02/75/1066880275.db2.gz	IIUGSJBLESRPIP-PZNLSKEWSA-N	0	2	533.587	3.611	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cccc(OC)c1	ZINC000002168561	551781987	/nfs/dbraw/zinc/78/19/87/551781987.db2.gz	PBPJEZQHLMRWNS-VFHYMGCCSA-N	0	2	557.584	3.558	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cccc(OC)c1	ZINC000002168569	551781944	/nfs/dbraw/zinc/78/19/44/551781944.db2.gz	PBPJEZQHLMRWNS-HZHYMEEXSA-N	0	2	557.584	3.558	50	5		KHBALN
O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000002634994	552140757	/nfs/dbraw/zinc/14/07/57/552140757.db2.gz	CEEQQZYRNLRAFV-UHFFFAOYSA-N	0	2	518.554	3.862	50	5		KHBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	ZINC000002984758	552250411	/nfs/dbraw/zinc/25/04/11/552250411.db2.gz	XGHUZAFEOJZJSR-UHFFFAOYSA-N	0	2	512.363	3.959	50	5		KHBALN
O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000003067048	552285021	/nfs/dbraw/zinc/28/50/21/552285021.db2.gz	XLQIZQTVVQSUTO-UHFFFAOYSA-N	0	2	525.480	3.714	50	5		KHBALN
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000003346623	552365042	/nfs/dbraw/zinc/36/50/42/552365042.db2.gz	GBNVRFXWIXCYOV-CYBMUJFWSA-N	0	2	505.530	3.650	50	5		KHBALN
COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1	ZINC000003424398	552384128	/nfs/dbraw/zinc/38/41/28/552384128.db2.gz	UEBUKKLUFAOLJZ-UHFFFAOYSA-N	0	2	515.544	3.694	50	5		KHBALN
COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(I)cc(I)c1O	ZINC000004014111	552425977	/nfs/dbraw/zinc/42/59/77/552425977.db2.gz	UWLJEKQEQNICFQ-UHFFFAOYSA-N	0	2	540.051	3.771	50	5		KHBALN
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(I)cc(I)c1O	ZINC000004014112	552426008	/nfs/dbraw/zinc/42/60/08/552426008.db2.gz	NWWVACDGEXQWHZ-UHFFFAOYSA-N	0	2	510.025	3.762	50	5		KHBALN
CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CCC	ZINC000004217408	561694572	/nfs/dbraw/zinc/69/45/72/561694572.db2.gz	MJNIWUJSIGSWKK-BBANNHEPSA-N	0	2	656.733	3.680	50	5	in-man	KHBALN
Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000004244397	552452549	/nfs/dbraw/zinc/45/25/49/552452549.db2.gz	LWLWGGMLEORAOM-UHFFFAOYSA-N	0	2	506.518	3.721	50	5		KHBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2)c1	ZINC000004558431	552467224	/nfs/dbraw/zinc/46/72/24/552467224.db2.gz	AEEUDTDRRITHDM-UHFFFAOYSA-N	0	2	618.627	3.937	50	5		KHBALN
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000004596004	552469212	/nfs/dbraw/zinc/46/92/12/552469212.db2.gz	GBNVRFXWIXCYOV-ZDUSSCGKSA-N	0	2	505.530	3.650	50	5		KHBALN
COc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1	ZINC000006144547	552546659	/nfs/dbraw/zinc/54/66/59/552546659.db2.gz	ZFNRLXYPEYNKEK-HNNXBMFYSA-N	0	2	544.538	3.850	50	5		KHBALN
COc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1	ZINC000006144550	552546693	/nfs/dbraw/zinc/54/66/93/552546693.db2.gz	ZFNRLXYPEYNKEK-OAHLLOKOSA-N	0	2	544.538	3.850	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccc(OC)c1	ZINC000008400134	553003725	/nfs/dbraw/zinc/00/37/25/553003725.db2.gz	GUDKPMGNGYJKPQ-UQTDQPHJSA-N	0	2	557.584	3.558	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccc(OC)c1	ZINC000008400136	553003717	/nfs/dbraw/zinc/00/37/17/553003717.db2.gz	GUDKPMGNGYJKPQ-YHHBSCGTSA-N	0	2	557.584	3.558	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(F)cc1	ZINC000008400140	553003709	/nfs/dbraw/zinc/00/37/09/553003709.db2.gz	KMGBBWPDPFLHOW-INJUALFYSA-N	0	2	545.548	3.689	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(F)cc1	ZINC000008400143	553003722	/nfs/dbraw/zinc/00/37/22/553003722.db2.gz	KMGBBWPDPFLHOW-VOZFUJEASA-N	0	2	545.548	3.689	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	ZINC000008400151	553003749	/nfs/dbraw/zinc/00/37/49/553003749.db2.gz	BKVRACIPZCXHHX-CINCIDGWSA-N	0	2	587.610	3.567	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	ZINC000008400154	553003744	/nfs/dbraw/zinc/00/37/44/553003744.db2.gz	BKVRACIPZCXHHX-WALVNQSHSA-N	0	2	587.610	3.567	50	5		KHBALN
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3O)sc2=N1	ZINC000008400165	553003741	/nfs/dbraw/zinc/00/37/41/553003741.db2.gz	MHZQCYDMUPARSC-YMFQVDJJSA-N	0	2	518.576	3.549	50	5		KHBALN
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3O)sc2=N1	ZINC000008400167	553003797	/nfs/dbraw/zinc/00/37/97/553003797.db2.gz	MHZQCYDMUPARSC-UBXANZILSA-N	0	2	518.576	3.549	50	5		KHBALN
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3O)sc2=N1	ZINC000008400170	553003757	/nfs/dbraw/zinc/00/37/57/553003757.db2.gz	GKLYNLVVJAWSBZ-XOYGFPHKSA-N	0	2	530.537	3.627	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccs1	ZINC000008400180	553004035	/nfs/dbraw/zinc/00/40/35/553004035.db2.gz	IIUGSJBLESRPIP-PGPKDTDWSA-N	0	2	533.587	3.611	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccs1	ZINC000008400183	553004013	/nfs/dbraw/zinc/00/40/13/553004013.db2.gz	IIUGSJBLESRPIP-SLTDHEAWSA-N	0	2	533.587	3.611	50	5		KHBALN
COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5O)c(=O)n42)c2ccccc2CC3)c1	ZINC000008437165	553031581	/nfs/dbraw/zinc/03/15/81/553031581.db2.gz	JVBVKJQJHNHXGD-XGLZOBASSA-N	0	2	541.585	3.950	50	5		KHBALN
COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5O)c(=O)n42)c2ccccc2CC3)c1	ZINC000008437168	553031564	/nfs/dbraw/zinc/03/15/64/553031564.db2.gz	JVBVKJQJHNHXGD-LXYLXTGBSA-N	0	2	541.585	3.950	50	5		KHBALN
Cc1cc(Br)c(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1C	ZINC000009234922	553225186	/nfs/dbraw/zinc/22/51/86/553225186.db2.gz	DBSXJCVCVDBWRT-VMPITWQZSA-N	0	2	515.320	3.539	50	5		KHBALN
CCCC(=O)OC[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CCC	ZINC000011616634	553339572	/nfs/dbraw/zinc/33/95/72/553339572.db2.gz	MJNIWUJSIGSWKK-QEGDFHJFSA-N	0	2	656.733	3.680	50	5	endogenous,in-man	KHBALN
CCCC(=O)OC[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CCC	ZINC000011616636	553339561	/nfs/dbraw/zinc/33/95/61/553339561.db2.gz	MJNIWUJSIGSWKK-FSGGQHMVSA-N	0	2	656.733	3.680	50	5	endogenous,in-man	KHBALN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NCCC1=CCCCC1	ZINC000012546650	553391904	/nfs/dbraw/zinc/39/19/04/553391904.db2.gz	QSPLCFMACQNGDC-UHFFFAOYSA-N	0	2	501.561	3.868	50	5		KHBALN
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)NCc1ccco1	ZINC000012564805	553396239	/nfs/dbraw/zinc/39/62/39/553396239.db2.gz	RWHAWEWBFFUHKX-CYBMUJFWSA-N	0	2	507.908	3.504	50	5		KHBALN
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)NCc1ccco1	ZINC000012564808	553396424	/nfs/dbraw/zinc/39/64/24/553396424.db2.gz	RWHAWEWBFFUHKX-ZDUSSCGKSA-N	0	2	507.908	3.504	50	5		KHBALN
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCc2ccccc21	ZINC000012565819	553397035	/nfs/dbraw/zinc/39/70/35/553397035.db2.gz	WKKRDAVGWFJJSB-QGZVFWFLSA-N	0	2	509.540	3.920	50	5		KHBALN
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCc2ccccc21	ZINC000012565821	553396967	/nfs/dbraw/zinc/39/69/67/553396967.db2.gz	WKKRDAVGWFJJSB-KRWDZBQOSA-N	0	2	509.540	3.920	50	5		KHBALN
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1	ZINC000014186281	553506121	/nfs/dbraw/zinc/50/61/21/553506121.db2.gz	MKORVUDQPKOBFL-UHFFFAOYSA-N	0	2	507.546	3.522	50	5		KHBALN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@H](C)C(=O)N1CCc2ccccc21	ZINC000025423031	553808553	/nfs/dbraw/zinc/80/85/53/553808553.db2.gz	KVFUBWWUGYCABJ-QGZVFWFLSA-N	0	2	509.540	3.839	50	5		KHBALN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCc2ccccc21	ZINC000025423037	553808574	/nfs/dbraw/zinc/80/85/74/553808574.db2.gz	KVFUBWWUGYCABJ-KRWDZBQOSA-N	0	2	509.540	3.839	50	5		KHBALN
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)Nc1nc2ccccc2s1	ZINC000025425076	553809247	/nfs/dbraw/zinc/80/92/47/553809247.db2.gz	AIYCJAKNVKDHOY-UHFFFAOYSA-N	0	2	512.525	3.801	50	5		KHBALN
O=c1[nH]c(=S)[nH]c(O)c1C(c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)c1c(=O)[nH]c(=S)[nH]c1O	ZINC000033353257	553924185	/nfs/dbraw/zinc/92/41/85/553924185.db2.gz	KGCRYXAIZMSUIP-UHFFFAOYSA-N	0	2	527.540	3.669	50	5		KHBALN
COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1	ZINC000036046639	554153805	/nfs/dbraw/zinc/15/38/05/554153805.db2.gz	ZOSFNLCQNWCQIB-KMBIYUNPSA-N	0	2	511.559	3.941	50	5		KHBALN
COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1	ZINC000036046640	554153812	/nfs/dbraw/zinc/15/38/12/554153812.db2.gz	ZOSFNLCQNWCQIB-GVMLUORFSA-N	0	2	511.559	3.941	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000059222118	554385530	/nfs/dbraw/zinc/38/55/30/554385530.db2.gz	RLJFNIAFRUCNAD-UQTDQPHJSA-N	0	2	557.584	3.558	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000059222119	554385517	/nfs/dbraw/zinc/38/55/17/554385517.db2.gz	RLJFNIAFRUCNAD-YHHBSCGTSA-N	0	2	557.584	3.558	50	5		KHBALN
O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000097982869	554005680	/nfs/dbraw/zinc/00/56/80/554005680.db2.gz	VUESXXKPWPRVHP-UHFFFAOYSA-N	0	2	556.578	3.719	50	5		KHBALN
O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000097983653	554010615	/nfs/dbraw/zinc/01/06/15/554010615.db2.gz	ATKSYTDXRJDWEA-UHFFFAOYSA-N	0	2	556.578	3.719	50	5		KHBALN
CCOC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000098047943	554157945	/nfs/dbraw/zinc/15/79/45/554157945.db2.gz	GTRORLSOYPCTMS-QGZVFWFLSA-N	0	2	529.552	3.868	50	5		KHBALN
CCOC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	ZINC000098047944	554158041	/nfs/dbraw/zinc/15/80/41/554158041.db2.gz	GTRORLSOYPCTMS-KRWDZBQOSA-N	0	2	529.552	3.868	50	5		KHBALN
COC(=O)c1ccc(COC(=O)c2cc(-c3ccc(C=Cc4[nH]c(=O)[nH]c(=O)c4[N+](=O)[O-])o3)ccc2Cl)o1	ZINC000100170224	554237896	/nfs/dbraw/zinc/23/78/96/554237896.db2.gz	GCZBAKWYQKJXGF-XVNBXDOJSA-N	0	2	541.856	3.792	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cccs1	ZINC000100214973	554249758	/nfs/dbraw/zinc/24/97/58/554249758.db2.gz	GFATUEYEFKGYQF-POEBIKTISA-N	0	2	533.587	3.611	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cccs1	ZINC000100214977	554249735	/nfs/dbraw/zinc/24/97/35/554249735.db2.gz	GFATUEYEFKGYQF-YSSBIZNGSA-N	0	2	533.587	3.611	50	5		KHBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1	ZINC000100376212	554359993	/nfs/dbraw/zinc/35/99/93/554359993.db2.gz	JTWINKSSYMITOI-QHHAFSJGSA-N	0	2	551.737	3.584	50	5		KHBALN
O=C(COC(=O)c1cc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)ccc1Cl)NC1CCCCC1	ZINC000100391776	554367426	/nfs/dbraw/zinc/36/74/26/554367426.db2.gz	YKPZQMFUYJXCNF-JXMROGBWSA-N	0	2	542.932	3.661	50	5		KHBALN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1	ZINC000100419167	554385441	/nfs/dbraw/zinc/38/54/41/554385441.db2.gz	LEXHJVIOSOYNCR-CMDGGOBGSA-N	0	2	535.294	3.724	50	5		KHBALN
Cc1ccccc1NC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cccs1	ZINC000100886938	554509046	/nfs/dbraw/zinc/50/90/46/554509046.db2.gz	DXTHXYRITUVVLX-FJWZAKCXSA-N	0	2	532.603	3.858	50	5		KHBALN
Cc1ccccc1NC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cccs1	ZINC000100886939	554509059	/nfs/dbraw/zinc/50/90/59/554509059.db2.gz	DXTHXYRITUVVLX-RQLGBQGVSA-N	0	2	532.603	3.858	50	5		KHBALN
O=C(c1ccco1)N1CCN([C@H](c2ccc([N+](=O)[O-])cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1	ZINC000101052788	554568987	/nfs/dbraw/zinc/56/89/87/554568987.db2.gz	QGMYUIGQEJKVQG-LJQANCHMSA-N	0	2	520.527	3.805	50	5		KHBALN
O=C(c1ccco1)N1CCN([C@@H](c2ccc([N+](=O)[O-])cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1	ZINC000101052794	554568959	/nfs/dbraw/zinc/56/89/59/554568959.db2.gz	QGMYUIGQEJKVQG-IBGZPJMESA-N	0	2	520.527	3.805	50	5		KHBALN
O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000101141332	554653521	/nfs/dbraw/zinc/65/35/21/554653521.db2.gz	DQTOSYPYSWRUMX-UHFFFAOYSA-N	0	2	525.480	3.714	50	5		KHBALN
O=C(Cn1c2ccccc2c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c1=O)Nc1ccccc1[N+](=O)[O-]	ZINC000101331527	554732407	/nfs/dbraw/zinc/73/24/07/554732407.db2.gz	XDTKOHMLVZABHG-UHFFFAOYSA-N	0	2	583.645	3.875	50	5		KHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1	ZINC000102923228	555147794	/nfs/dbraw/zinc/14/77/94/555147794.db2.gz	NGVDGKGFRYZIHS-UHFFFAOYSA-N	0	2	565.963	3.712	50	5		KHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)ccc1Cl	ZINC000102975570	555185721	/nfs/dbraw/zinc/18/57/21/555185721.db2.gz	RVDUKTUYOHTGNT-AWEZNQCLSA-N	0	2	583.019	3.761	50	5		KHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)ccc1Cl	ZINC000102975573	555185732	/nfs/dbraw/zinc/18/57/32/555185732.db2.gz	RVDUKTUYOHTGNT-CQSZACIVSA-N	0	2	583.019	3.761	50	5		KHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC2CCCC2)c1	ZINC000102975651	555185888	/nfs/dbraw/zinc/18/58/88/555185888.db2.gz	MZSCFPIOIDTFBR-ZDUSSCGKSA-N	0	2	525.967	3.662	50	5		KHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NC2CCCC2)c1	ZINC000102975653	555185961	/nfs/dbraw/zinc/18/59/61/555185961.db2.gz	MZSCFPIOIDTFBR-CYBMUJFWSA-N	0	2	525.967	3.662	50	5		KHBALN
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCO2	ZINC000102975752	555186030	/nfs/dbraw/zinc/18/60/30/555186030.db2.gz	OLWSTSQTTIOWJU-ZDUSSCGKSA-N	0	2	547.929	3.962	50	5		KHBALN
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCO2	ZINC000102975755	555185953	/nfs/dbraw/zinc/18/59/53/555185953.db2.gz	OLWSTSQTTIOWJU-CYBMUJFWSA-N	0	2	547.929	3.962	50	5		KHBALN
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C	ZINC000103115092	555287608	/nfs/dbraw/zinc/28/76/08/555287608.db2.gz	RFSZBEQPMHSAEB-MRXNPFEDSA-N	0	2	543.554	3.945	50	5		KHBALN
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C	ZINC000103115094	555287641	/nfs/dbraw/zinc/28/76/41/555287641.db2.gz	RFSZBEQPMHSAEB-INIZCTEOSA-N	0	2	543.554	3.945	50	5		KHBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1	ZINC000103598276	555453834	/nfs/dbraw/zinc/45/38/34/555453834.db2.gz	ZWZSPEULUVCAPB-JZVSFUAJSA-N	0	2	590.477	3.897	50	5		KHBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(SC)cc1	ZINC000103598280	555453811	/nfs/dbraw/zinc/45/38/11/555453811.db2.gz	ZWZSPEULUVCAPB-JYWRCUDFSA-N	0	2	590.477	3.897	50	5		KHBALN
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3O)sc2=N1	ZINC000103708261	555464364	/nfs/dbraw/zinc/46/43/64/555464364.db2.gz	GKLYNLVVJAWSBZ-YJADQXIJSA-N	0	2	530.537	3.627	50	5		KHBALN
CCCC(=O)OC[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CCC	ZINC000238735619	572187782	/nfs/dbraw/zinc/18/77/82/572187782.db2.gz	MJNIWUJSIGSWKK-FOUYOVOOSA-N	0	2	656.733	3.680	50	5	endogenous,in-man	KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	ZINC000252666414	572273141	/nfs/dbraw/zinc/27/31/41/572273141.db2.gz	BKVRACIPZCXHHX-AREMUKBSSA-N	0	2	587.610	3.567	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	ZINC000252666415	572273186	/nfs/dbraw/zinc/27/31/86/572273186.db2.gz	BKVRACIPZCXHHX-SANMLTNESA-N	0	2	587.610	3.567	50	5		KHBALN
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(=O)c(=Cc3cccc([N+](=O)[O-])c3O)sc2=N1	ZINC000252669073	572274505	/nfs/dbraw/zinc/27/45/05/572274505.db2.gz	GKLYNLVVJAWSBZ-HSZRJFAPSA-N	0	2	530.537	3.627	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccc(OC)c1	ZINC000252669190	572274682	/nfs/dbraw/zinc/27/46/82/572274682.db2.gz	GUDKPMGNGYJKPQ-RUZDIDTESA-N	0	2	557.584	3.558	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccc(OC)c1	ZINC000252669191	572274685	/nfs/dbraw/zinc/27/46/85/572274685.db2.gz	GUDKPMGNGYJKPQ-VWLOTQADSA-N	0	2	557.584	3.558	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccs1	ZINC000252669673	572275227	/nfs/dbraw/zinc/27/52/27/572275227.db2.gz	IIUGSJBLESRPIP-JOCHJYFZSA-N	0	2	533.587	3.611	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccs1	ZINC000252669674	572275221	/nfs/dbraw/zinc/27/52/21/572275221.db2.gz	IIUGSJBLESRPIP-QFIPXVFZSA-N	0	2	533.587	3.611	50	5		KHBALN
COc1ccc(OC)c([C@H]2C3=C(N=c4sc(=Cc5cc([N+](=O)[O-])ccc5O)c(=O)n42)c2ccccc2CC3)c1	ZINC000252670191	572275695	/nfs/dbraw/zinc/27/56/95/572275695.db2.gz	JVBVKJQJHNHXGD-HHHXNRCGSA-N	0	2	541.585	3.950	50	5		KHBALN
COc1ccc(OC)c([C@@H]2C3=C(N=c4sc(=Cc5cc([N+](=O)[O-])ccc5O)c(=O)n42)c2ccccc2CC3)c1	ZINC000252670192	572275689	/nfs/dbraw/zinc/27/56/89/572275689.db2.gz	JVBVKJQJHNHXGD-MHZLTWQESA-N	0	2	541.585	3.950	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(F)cc1	ZINC000252670399	572275898	/nfs/dbraw/zinc/27/58/98/572275898.db2.gz	KMGBBWPDPFLHOW-DEOSSOPVSA-N	0	2	545.548	3.689	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(F)cc1	ZINC000252670400	572275900	/nfs/dbraw/zinc/27/59/00/572275900.db2.gz	KMGBBWPDPFLHOW-XMMPIXPASA-N	0	2	545.548	3.689	50	5		KHBALN
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(=O)c(=Cc3cccc([N+](=O)[O-])c3O)sc2=N1	ZINC000252671000	572276452	/nfs/dbraw/zinc/27/64/52/572276452.db2.gz	MHZQCYDMUPARSC-NRFANRHFSA-N	0	2	518.576	3.549	50	5		KHBALN
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(=O)c(=Cc3cccc([N+](=O)[O-])c3O)sc2=N1	ZINC000252671001	572276498	/nfs/dbraw/zinc/27/64/98/572276498.db2.gz	MHZQCYDMUPARSC-OAQYLSRUSA-N	0	2	518.576	3.549	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cccc(OC)c1	ZINC000252672062	572277524	/nfs/dbraw/zinc/27/75/24/572277524.db2.gz	PBPJEZQHLMRWNS-AREMUKBSSA-N	0	2	557.584	3.558	50	5		KHBALN
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cccc(OC)c1	ZINC000252672063	572277527	/nfs/dbraw/zinc/27/75/27/572277527.db2.gz	PBPJEZQHLMRWNS-SANMLTNESA-N	0	2	557.584	3.558	50	5		KHBALN
COc1ccc([C@@H]2C3=C(N=c4sc(=Cc5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1	ZINC000252677700	572281121	/nfs/dbraw/zinc/28/11/21/572281121.db2.gz	ZOSFNLCQNWCQIB-AREMUKBSSA-N	0	2	511.559	3.941	50	5		KHBALN
COc1ccc([C@H]2C3=C(N=c4sc(=Cc5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1	ZINC000252677701	572281094	/nfs/dbraw/zinc/28/10/94/572281094.db2.gz	ZOSFNLCQNWCQIB-SANMLTNESA-N	0	2	511.559	3.941	50	5		KHBALN
COc1cc([C@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC	ZINC000253471351	572289642	/nfs/dbraw/zinc/28/96/42/572289642.db2.gz	PZPIKWFOFSACEY-HNNXBMFYSA-N	0	2	502.451	3.888	50	5		KHBALN
COc1cc([C@@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC	ZINC000253471352	572289607	/nfs/dbraw/zinc/28/96/07/572289607.db2.gz	PZPIKWFOFSACEY-OAHLLOKOSA-N	0	2	502.451	3.888	50	5		KHBALN
COc1cc([C@@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2	ZINC000253471798	572289806	/nfs/dbraw/zinc/28/98/06/572289806.db2.gz	ZWUCCNKSMPHUEO-CYBMUJFWSA-N	0	2	516.434	3.608	50	5		KHBALN
COc1cc([C@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2	ZINC000253471799	572289821	/nfs/dbraw/zinc/28/98/21/572289821.db2.gz	ZWUCCNKSMPHUEO-ZDUSSCGKSA-N	0	2	516.434	3.608	50	5		KHBALN