smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)c1ccc(CSc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)c([N+](=O)[O-])c1	ZINC000016817609	527051790	/nfs/dbraw/zinc/05/17/90/527051790.db2.gz	MMALXGPSFBRAIB-UHFFFAOYSA-N	1	2	466.567	3.612	50	5		JHBALO
O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1	ZINC000009209583	554978876	/nfs/dbraw/zinc/97/88/76/554978876.db2.gz	CBFSPFZKZDRLMV-VEXUSMLFSA-N	1	2	453.495	3.630	50	5		JHBALO
O=C(C[N@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1	ZINC000009209583	554978879	/nfs/dbraw/zinc/97/88/79/554978879.db2.gz	CBFSPFZKZDRLMV-VEXUSMLFSA-N	1	2	453.495	3.630	50	5		JHBALO
COc1cccc([C@H](Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)c1	ZINC000012550453	556031350	/nfs/dbraw/zinc/03/13/50/556031350.db2.gz	PZYDTBFGQJMHIS-KRWDZBQOSA-N	1	2	470.429	3.832	50	5		JHBALO
O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000015936401	556074068	/nfs/dbraw/zinc/07/40/68/556074068.db2.gz	SFXLNNKUGPIJFS-UHFFFAOYSA-N	1	2	471.473	3.951	50	5		JHBALO
Cc1ccc(-c2noc(CCC[NH+]3CCN(C(=O)Nc4cccc([N+](=O)[O-])c4)CC3)n2)cc1	ZINC000032937709	556552804	/nfs/dbraw/zinc/55/28/04/556552804.db2.gz	ICXGDPZDUDAKCS-UHFFFAOYSA-N	1	2	450.499	3.736	50	5		JHBALO
COc1cccc(NC(=O)Nc2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])cc4)CC3)nc2)c1	ZINC000034682065	569643733	/nfs/dbraw/zinc/64/37/33/569643733.db2.gz	RNUIHQUHADOXQB-UHFFFAOYSA-N	1	2	462.510	3.965	50	5		JHBALO
COc1ccccc1C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000035887921	569721160	/nfs/dbraw/zinc/72/11/60/569721160.db2.gz	KPUZGIUYHRIRBX-UHFFFAOYSA-N	1	2	461.522	3.563	50	5		JHBALO
COc1ccc(C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4sccn34)CC2)cc1	ZINC000035893102	569722724	/nfs/dbraw/zinc/72/27/24/569722724.db2.gz	CMGTUWJPBYDKEI-UHFFFAOYSA-N	1	2	477.546	3.938	50	5		JHBALO
COc1cccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1	ZINC000036311721	569759600	/nfs/dbraw/zinc/75/96/00/569759600.db2.gz	ZBHFPZJUIGMKTN-HSZRJFAPSA-N	1	2	466.538	3.559	50	5		JHBALO
CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000096317587	536127215	/nfs/dbraw/zinc/12/72/15/536127215.db2.gz	GNCHIKRERXOSPK-UHFFFAOYSA-N	1	2	461.522	3.971	50	5		JHBALO
COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000009328641	555099278	/nfs/dbraw/zinc/09/92/78/555099278.db2.gz	ZKGVBAGUWKRXME-GPUOULLFSA-N	1	2	469.538	3.919	50	5		JHBALO
COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000009328641	555099280	/nfs/dbraw/zinc/09/92/80/555099280.db2.gz	ZKGVBAGUWKRXME-GPUOULLFSA-N	1	2	469.538	3.919	50	5		JHBALO
O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1	ZINC000009424037	555188409	/nfs/dbraw/zinc/18/84/09/555188409.db2.gz	HPCPEXVRLYDBQZ-UHFFFAOYSA-N	1	2	458.518	3.582	50	5		JHBALO
CCOc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3)nc21	ZINC000022997382	555997031	/nfs/dbraw/zinc/99/70/31/555997031.db2.gz	WPJNFKGIMKAVLS-UHFFFAOYSA-N	1	2	470.551	3.972	50	5		JHBALO
Cc1nc(N2CCCC2)cc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)[nH+]1	ZINC000015838399	556022010	/nfs/dbraw/zinc/02/20/10/556022010.db2.gz	DFDKJHPTPNNEJY-UHFFFAOYSA-N	1	2	454.512	3.838	50	5		JHBALO
Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCCC2)[nH+]1	ZINC000015838399	556022011	/nfs/dbraw/zinc/02/20/11/556022011.db2.gz	DFDKJHPTPNNEJY-UHFFFAOYSA-N	1	2	454.512	3.838	50	5		JHBALO
O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000015882025	556054706	/nfs/dbraw/zinc/05/47/06/556054706.db2.gz	NTQCGOSWWHDPEQ-HSZRJFAPSA-N	1	2	492.507	3.756	50	5		JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12	ZINC000016042026	556121768	/nfs/dbraw/zinc/12/17/68/556121768.db2.gz	CZOFAXAGACQLKX-QJGCUMMJSA-N	1	2	494.507	3.609	50	5		JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12	ZINC000016042026	556121775	/nfs/dbraw/zinc/12/17/75/556121775.db2.gz	CZOFAXAGACQLKX-QJGCUMMJSA-N	1	2	494.507	3.609	50	5		JHBALO
Cc1[nH+]c2ccccc2n1CCNc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-]	ZINC000018061699	556281915	/nfs/dbraw/zinc/28/19/15/556281915.db2.gz	LENOLAKNNLKKDL-MRXNPFEDSA-N	1	2	457.556	3.786	50	5		JHBALO
CCOc1ccc(C[NH+]2CCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)cc1	ZINC000032888504	556523307	/nfs/dbraw/zinc/52/33/07/556523307.db2.gz	HHOJGTNQESCROU-UHFFFAOYSA-N	1	2	455.558	3.898	50	5		JHBALO
COc1ccc(C(=O)OCC[NH+]2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC	ZINC000055190531	569591297	/nfs/dbraw/zinc/59/12/97/569591297.db2.gz	NIVKGNPVLMJYNV-UHFFFAOYSA-N	1	2	483.443	3.610	50	5		JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12	ZINC000036498579	569776365	/nfs/dbraw/zinc/77/63/65/569776365.db2.gz	CZOFAXAGACQLKX-ZGZOUGAKSA-N	1	2	494.507	3.609	50	5		JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12	ZINC000036498579	569776366	/nfs/dbraw/zinc/77/63/66/569776366.db2.gz	CZOFAXAGACQLKX-ZGZOUGAKSA-N	1	2	494.507	3.609	50	5		JHBALO
CCc1cccc2c([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc([N+](=O)[O-])cc3)c[nH]c21	ZINC000096275841	130012884	/nfs/dbraw/zinc/01/28/84/130012884.db2.gz	CAVJSULPFCPOME-JOCHJYFZSA-N	1	2	450.539	3.609	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]21	ZINC000013607371	555531612	/nfs/dbraw/zinc/53/16/12/555531612.db2.gz	IAXLBQNFSIAZQD-PSELDJGJSA-N	1	2	484.512	3.907	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]21	ZINC000013607371	555531616	/nfs/dbraw/zinc/53/16/16/555531616.db2.gz	IAXLBQNFSIAZQD-PSELDJGJSA-N	1	2	484.512	3.907	50	5		JHBALO
COc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000022997634	555997368	/nfs/dbraw/zinc/99/73/68/555997368.db2.gz	OHTSYQDCJPHFOE-BJMVGYQFSA-N	1	2	482.562	3.982	50	5		JHBALO
Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000023105441	556008539	/nfs/dbraw/zinc/00/85/39/556008539.db2.gz	VIYZJYOQYCYWMY-UHFFFAOYSA-N	1	2	458.518	3.776	50	5		JHBALO
Cn1cc[nH+]c1[C@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1F	ZINC000012558635	556048630	/nfs/dbraw/zinc/04/86/30/556048630.db2.gz	RJMIDENMZAJPER-LJQANCHMSA-N	1	2	461.519	3.746	50	5		JHBALO
Cn1cc[nH+]c1[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000012559626	556050317	/nfs/dbraw/zinc/05/03/17/556050317.db2.gz	BOVOFEHLJIEVCT-INIZCTEOSA-N	1	2	458.393	3.962	50	5		JHBALO
C[C@H](NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccc(F)cc1	ZINC000057580694	195351205	/nfs/dbraw/zinc/35/12/05/195351205.db2.gz	WYAPVOFSVBLNJU-IRXDYDNUSA-N	1	2	451.502	3.670	50	5		JHBALO
CCc1cccc2c([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc([N+](=O)[O-])cc3)c[nH]c21	ZINC000096275840	130012953	/nfs/dbraw/zinc/01/29/53/130012953.db2.gz	CAVJSULPFCPOME-QFIPXVFZSA-N	1	2	450.539	3.609	50	5		JHBALO
CCCS(=O)(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000096317129	130060498	/nfs/dbraw/zinc/06/04/98/130060498.db2.gz	WTWLMTJNQPNVJI-KRWDZBQOSA-N	1	2	475.615	3.659	50	5		JHBALO
CC[C@H](c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)n1Cc1ccccc1)[NH+](C)C	ZINC000010021808	555597477	/nfs/dbraw/zinc/59/74/77/555597477.db2.gz	RMNUUEQBTLVNEJ-LJQANCHMSA-N	1	2	484.582	3.987	50	5		JHBALO
COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000013759123	555612299	/nfs/dbraw/zinc/61/22/99/555612299.db2.gz	ZKGVBAGUWKRXME-FTBPSBKWSA-N	1	2	469.538	3.919	50	5		JHBALO
COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000013759123	555612301	/nfs/dbraw/zinc/61/23/01/555612301.db2.gz	ZKGVBAGUWKRXME-FTBPSBKWSA-N	1	2	469.538	3.919	50	5		JHBALO
CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000067286297	569683922	/nfs/dbraw/zinc/68/39/22/569683922.db2.gz	STPVLJBXGWJJOT-QHCPKHFHSA-N	1	2	462.506	3.555	50	5		JHBALO
CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000067286297	569683923	/nfs/dbraw/zinc/68/39/23/569683923.db2.gz	STPVLJBXGWJJOT-QHCPKHFHSA-N	1	2	462.506	3.555	50	5		JHBALO
C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000012595834	195043362	/nfs/dbraw/zinc/04/33/62/195043362.db2.gz	UGJSJVVFBGYPEF-OAHLLOKOSA-N	1	2	471.464	3.894	50	5		JHBALO
COc1cc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(C)cc1[N+](=O)[O-]	ZINC000009662276	555367829	/nfs/dbraw/zinc/36/78/29/555367829.db2.gz	SNBQUZZKUNTKLZ-AWEZNQCLSA-N	1	2	488.545	3.985	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12	ZINC000013511172	555482945	/nfs/dbraw/zinc/48/29/45/555482945.db2.gz	WFAKJLUYOGNQNN-ZFFYZDHPSA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12	ZINC000013511172	555482950	/nfs/dbraw/zinc/48/29/50/555482950.db2.gz	WFAKJLUYOGNQNN-ZFFYZDHPSA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])s1)N(CCC[NH+]1CCOCC1)c1nc2ccc(F)cc2s1	ZINC000022997701	555997327	/nfs/dbraw/zinc/99/73/27/555997327.db2.gz	CFYJJXHINUZLBW-UHFFFAOYSA-N	1	2	450.517	3.774	50	5		JHBALO
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCc3cn4ccccc4[nH+]3)c([N+](=O)[O-])c2)C1	ZINC000023618053	556080182	/nfs/dbraw/zinc/08/01/82/556080182.db2.gz	GLGNFULNBVNSSG-CALCHBBNSA-N	1	2	457.556	3.564	50	5		JHBALO
COc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	ZINC000026223741	556251095	/nfs/dbraw/zinc/25/10/95/556251095.db2.gz	HLGMTBFRCLFNFQ-UHFFFAOYSA-N	1	2	487.866	3.821	50	5		JHBALO
O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000017907616	556270729	/nfs/dbraw/zinc/27/07/29/556270729.db2.gz	HMDPVPZHWVLREW-OAQYLSRUSA-N	1	2	484.534	3.556	50	5		JHBALO
C[C@H](NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1	ZINC000036252216	569758458	/nfs/dbraw/zinc/75/84/58/569758458.db2.gz	FQJYMIBYNOGKHE-YADARESESA-N	1	2	464.566	3.789	50	5		JHBALO
C[C@H]1CCCN(S(=O)(=O)c2ccc(N[C@@H](C[NH+]3CCOCC3)c3ccccc3)c([N+](=O)[O-])c2)C1	ZINC000012644958	195073687	/nfs/dbraw/zinc/07/36/87/195073687.db2.gz	PUROQCBPVVYMFW-CVDCTZTESA-N	1	2	488.610	3.501	50	5		JHBALO
O=C(NCCc1cn2ccccc2[nH+]1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000012665976	195081829	/nfs/dbraw/zinc/08/18/29/195081829.db2.gz	NLEUCILBCJQZHU-UHFFFAOYSA-N	1	2	461.444	3.837	50	5		JHBALO
O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)c1ccc(COc2ccccc2[N+](=O)[O-])o1	ZINC000020038388	555612464	/nfs/dbraw/zinc/61/24/64/555612464.db2.gz	QLFAZQCOMUYJAQ-UHFFFAOYSA-N	1	2	491.504	3.701	50	5		JHBALO
Cc1ccc(S(=O)(=O)CCCC(=O)N(CC[NH+](C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1	ZINC000010218218	555650416	/nfs/dbraw/zinc/65/04/16/555650416.db2.gz	GLRYDFHGEONLIJ-UHFFFAOYSA-N	1	2	490.607	3.662	50	5		JHBALO
O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc([N+](=O)[O-])c1	ZINC000022851437	555957539	/nfs/dbraw/zinc/95/75/39/555957539.db2.gz	OUTAEZNOMIEVOT-QHCPKHFHSA-N	1	2	492.507	3.756	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])o1)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2Cl)s1	ZINC000022997410	555997033	/nfs/dbraw/zinc/99/70/33/555997033.db2.gz	JMOXXVNIMWTQBM-UHFFFAOYSA-N	1	2	450.904	3.820	50	5		JHBALO
CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000067286295	569683932	/nfs/dbraw/zinc/68/39/32/569683932.db2.gz	STPVLJBXGWJJOT-HSZRJFAPSA-N	1	2	462.506	3.555	50	5		JHBALO
CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000067286295	569683933	/nfs/dbraw/zinc/68/39/33/569683933.db2.gz	STPVLJBXGWJJOT-HSZRJFAPSA-N	1	2	462.506	3.555	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C	ZINC000035808763	569712122	/nfs/dbraw/zinc/71/21/22/569712122.db2.gz	AFPXBVCNGJEGMX-ROSOWXQZSA-N	1	2	457.486	3.979	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C	ZINC000035808763	569712124	/nfs/dbraw/zinc/71/21/24/569712124.db2.gz	AFPXBVCNGJEGMX-ROSOWXQZSA-N	1	2	457.486	3.979	50	5		JHBALO
COc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1Cl	ZINC000057470927	195342364	/nfs/dbraw/zinc/34/23/64/195342364.db2.gz	NORVCXRSVDZQEQ-HNNXBMFYSA-N	1	2	469.929	3.954	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12	ZINC000016037413	556119892	/nfs/dbraw/zinc/11/98/92/556119892.db2.gz	WFAKJLUYOGNQNN-LIONHTAISA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12	ZINC000016037413	556119898	/nfs/dbraw/zinc/11/98/98/556119898.db2.gz	WFAKJLUYOGNQNN-LIONHTAISA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc([N+](=O)[O-])o1	ZINC000065329803	569674920	/nfs/dbraw/zinc/67/49/20/569674920.db2.gz	YSTHGGLGJLTCHP-UHFFFAOYSA-N	1	2	461.434	3.544	50	5		JHBALO
O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCC[NH+]1CCOCC1	ZINC000020363526	527138573	/nfs/dbraw/zinc/13/85/73/527138573.db2.gz	PBQNJFSRQKRBKT-OAQYLSRUSA-N	1	2	483.908	3.622	50	5		JHBALO
O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000012523007	527511575	/nfs/dbraw/zinc/51/15/75/527511575.db2.gz	MCQUURSWXJJWOJ-UHFFFAOYSA-N	1	2	479.562	3.699	50	5		JHBALO
O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000012523007	527511583	/nfs/dbraw/zinc/51/15/83/527511583.db2.gz	MCQUURSWXJJWOJ-UHFFFAOYSA-N	1	2	479.562	3.699	50	5		JHBALO
Cc1csc(Sc2ccc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)cc2[N+](=O)[O-])n1	ZINC000011129059	555762152	/nfs/dbraw/zinc/76/21/52/555762152.db2.gz	XMBVFKFNVRYBRX-UHFFFAOYSA-N	1	2	471.564	3.673	50	5		JHBALO
COc1cc(OC)cc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4[N+](=O)[O-])CC3)nc2)c1	ZINC000034681564	569643367	/nfs/dbraw/zinc/64/33/67/569643367.db2.gz	SSQKVPLZIKQLKB-UHFFFAOYSA-N	1	2	477.521	3.582	50	5		JHBALO
Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3cccc(F)c3)C3CCCC3)CC2)cc1[N+](=O)[O-]	ZINC000036311891	569759721	/nfs/dbraw/zinc/75/97/21/569759721.db2.gz	WJVYBHPCVHIJEF-HSZRJFAPSA-N	1	2	468.529	3.998	50	5		JHBALO
C[C@@H](NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccc(F)cc1	ZINC000057580699	195350943	/nfs/dbraw/zinc/35/09/43/195350943.db2.gz	WYAPVOFSVBLNJU-SJORKVTESA-N	1	2	451.502	3.670	50	5		JHBALO
O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1	ZINC000013786279	555619113	/nfs/dbraw/zinc/61/91/13/555619113.db2.gz	CBFSPFZKZDRLMV-CTUHWIOQSA-N	1	2	453.495	3.630	50	5		JHBALO
O=C(C[N@H+]1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1	ZINC000013786279	555619115	/nfs/dbraw/zinc/61/91/15/555619115.db2.gz	CBFSPFZKZDRLMV-CTUHWIOQSA-N	1	2	453.495	3.630	50	5		JHBALO
COc1ccccc1[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1[nH+]ccn1C	ZINC000012550716	556032141	/nfs/dbraw/zinc/03/21/41/556032141.db2.gz	VKJRIRHYWLBIBA-QGZVFWFLSA-N	1	2	470.429	3.832	50	5		JHBALO
Cn1cc[nH+]c1[C@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1cccc(F)c1	ZINC000012551680	556033594	/nfs/dbraw/zinc/03/35/94/556033594.db2.gz	KMRNQVVLFRUQQV-LJQANCHMSA-N	1	2	461.519	3.746	50	5		JHBALO
O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1	ZINC000032935720	556550860	/nfs/dbraw/zinc/55/08/60/556550860.db2.gz	DLZBLVLFPCSADM-UHFFFAOYSA-N	1	2	450.451	3.511	50	5		JHBALO
CC(C)(CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1)[NH+]1CCOCC1	ZINC000032971748	563109994	/nfs/dbraw/zinc/10/99/94/563109994.db2.gz	UKEGXGYGGFCXIP-UHFFFAOYSA-N	1	2	480.609	3.895	50	5		JHBALO
C[C@@H](NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1	ZINC000036252225	569758519	/nfs/dbraw/zinc/75/85/19/569758519.db2.gz	FQJYMIBYNOGKHE-DVECYGJZSA-N	1	2	464.566	3.789	50	5		JHBALO
COc1cc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc(OC)c1	ZINC000036311658	569759614	/nfs/dbraw/zinc/75/96/14/569759614.db2.gz	NSXPLJRLRMTLPH-XMMPIXPASA-N	1	2	496.564	3.567	50	5		JHBALO
COc1ccc(C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1[N+](=O)[O-]	ZINC000003650039	194349638	/nfs/dbraw/zinc/34/96/38/194349638.db2.gz	SGKQELJGUSXGGE-UHFFFAOYSA-N	1	2	499.531	3.829	50	5		JHBALO
Cc1cc(C[NH+]2CCN(Cc3nc4cc([N+](=O)[O-])ccc4n3-c3ccc(F)cc3)CC2)on1	ZINC000021329563	195294411	/nfs/dbraw/zinc/29/44/11/195294411.db2.gz	SOLQUMJRENBGAN-UHFFFAOYSA-N	1	2	450.474	3.687	50	5		JHBALO
C[C@H](C(=O)NCc1ccccc1Cl)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000057470717	195342439	/nfs/dbraw/zinc/34/24/39/195342439.db2.gz	YNOSXHKXSOVVGO-MRXNPFEDSA-N	1	2	453.930	3.623	50	5		JHBALO
O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCOCC1	ZINC000096276433	130014172	/nfs/dbraw/zinc/01/41/72/130014172.db2.gz	YWCTZIOYXFCQFR-LJQANCHMSA-N	1	2	456.930	3.700	50	5		JHBALO
Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000096317227	130060517	/nfs/dbraw/zinc/06/05/17/130060517.db2.gz	CLDGWPDYDWEITQ-UHFFFAOYSA-N	1	2	451.571	3.931	50	5		JHBALO
C[C@H](c1nnc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1)[NH+](C)C	ZINC000002663336	554276522	/nfs/dbraw/zinc/27/65/22/554276522.db2.gz	RALGUNYLJVZFLJ-GFCCVEGCSA-N	1	2	462.482	3.807	50	5		JHBALO
C[C@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1	ZINC000022041655	555865949	/nfs/dbraw/zinc/86/59/49/555865949.db2.gz	CUPOUZSVBQUXOF-KRWDZBQOSA-N	1	2	454.552	3.880	50	5		JHBALO
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1	ZINC000022997264	555996641	/nfs/dbraw/zinc/99/66/41/555996641.db2.gz	GMRPZFQDJGJYJQ-DHZHZOJOSA-N	1	2	452.536	3.973	50	5		JHBALO
COc1ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1	ZINC000022997534	555997178	/nfs/dbraw/zinc/99/71/78/555997178.db2.gz	IIGMIABWWVDKQK-BJMVGYQFSA-N	1	2	482.562	3.982	50	5		JHBALO
O=C1Nc2ccc([N+](=O)[O-])cc2O[C@H]1CC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	ZINC000012958793	556162271	/nfs/dbraw/zinc/16/22/71/556162271.db2.gz	DWJMJLDQJUEDGQ-INIZCTEOSA-N	1	2	485.850	3.574	50	5		JHBALO
COc1ccc(Br)cc1C[N@H+](C)[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC	ZINC000008685443	562952453	/nfs/dbraw/zinc/95/24/53/562952453.db2.gz	RBEWXWMKIUELTH-GFCCVEGCSA-N	1	2	452.305	3.834	50	5		JHBALO
COc1ccc(Br)cc1C[N@@H+](C)[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC	ZINC000008685443	562952454	/nfs/dbraw/zinc/95/24/54/562952454.db2.gz	RBEWXWMKIUELTH-GFCCVEGCSA-N	1	2	452.305	3.834	50	5		JHBALO
COc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000035887873	569721135	/nfs/dbraw/zinc/72/11/35/569721135.db2.gz	NYDXRGBMYPVLCS-UHFFFAOYSA-N	1	2	461.522	3.563	50	5		JHBALO
C[C@@H](NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1	ZINC000036252219	569758535	/nfs/dbraw/zinc/75/85/35/569758535.db2.gz	FQJYMIBYNOGKHE-NTKDMRAZSA-N	1	2	464.566	3.789	50	5		JHBALO
CS(=O)(=O)c1ccc(N2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)c([N+](=O)[O-])c1	ZINC000009945527	195030576	/nfs/dbraw/zinc/03/05/76/195030576.db2.gz	WEYKNWSUGGLXGZ-UHFFFAOYSA-N	1	2	457.474	3.729	50	5		JHBALO
CS(=O)(=O)c1ccc(N2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)c([N+](=O)[O-])c1	ZINC000009945527	195030579	/nfs/dbraw/zinc/03/05/79/195030579.db2.gz	WEYKNWSUGGLXGZ-UHFFFAOYSA-N	1	2	457.474	3.729	50	5		JHBALO
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CC[NH+](Cc2ccncc2)CC1	ZINC000020668863	195198453	/nfs/dbraw/zinc/19/84/53/195198453.db2.gz	IPVSYAVLZDXJFY-UHFFFAOYSA-N	1	2	487.969	3.766	50	5		JHBALO
O=C(C[C@H](CCc1ccccc1)c1c[nH]c2ccc([N+](=O)[O-])cc21)NCC[NH+]1CCOCC1	ZINC000096278517	130020597	/nfs/dbraw/zinc/02/05/97/130020597.db2.gz	PAIOYYJDDMPGMD-FQEVSTJZSA-N	1	2	450.539	3.631	50	5		JHBALO
CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000096317963	130063170	/nfs/dbraw/zinc/06/31/70/130063170.db2.gz	MILUKUQZUHFCME-UHFFFAOYSA-N	1	2	468.602	3.977	50	5		JHBALO
C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@]12C(=O)Nc1ccccc12	ZINC000043732356	524025305	/nfs/dbraw/zinc/02/53/05/524025305.db2.gz	PFPUIGUNWPTKRQ-BYPCIHSKSA-N	1	2	471.469	3.699	50	5		JHBALO
C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@]12C(=O)Nc1ccccc12	ZINC000043732356	524025309	/nfs/dbraw/zinc/02/53/09/524025309.db2.gz	PFPUIGUNWPTKRQ-BYPCIHSKSA-N	1	2	471.469	3.699	50	5		JHBALO
C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]12C(=O)Nc1ccccc12	ZINC000015972666	524025935	/nfs/dbraw/zinc/02/59/35/524025935.db2.gz	PFPUIGUNWPTKRQ-LZECLLPCSA-N	1	2	471.469	3.699	50	5		JHBALO
C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]12C(=O)Nc1ccccc12	ZINC000015972666	524025939	/nfs/dbraw/zinc/02/59/39/524025939.db2.gz	PFPUIGUNWPTKRQ-LZECLLPCSA-N	1	2	471.469	3.699	50	5		JHBALO
COc1cc(CN2CC[NH+](Cc3ccccc3Br)CC2)c([N+](=O)[O-])cc1OC	ZINC000000865251	553804074	/nfs/dbraw/zinc/80/40/74/553804074.db2.gz	XRJFHGAEGJNNNE-UHFFFAOYSA-N	1	2	450.333	3.692	50	5		JHBALO
C[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000009466836	555243318	/nfs/dbraw/zinc/24/33/18/555243318.db2.gz	LFNXZHBRVSBXNG-CQSZACIVSA-N	1	2	477.571	3.802	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])o1)N(CCC[NH+]1CCOCC1)c1nc2ccc(Cl)cc2s1	ZINC000022997669	555997306	/nfs/dbraw/zinc/99/73/06/555997306.db2.gz	IPELXGHVVJFQQS-UHFFFAOYSA-N	1	2	450.904	3.820	50	5		JHBALO
COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3)nc21	ZINC000022997864	555997658	/nfs/dbraw/zinc/99/76/58/555997658.db2.gz	AVVXCDMJTKHMRA-UHFFFAOYSA-N	1	2	470.551	3.891	50	5		JHBALO
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCc3cn4ccccc4[nH+]3)c([N+](=O)[O-])c2)C1	ZINC000023618056	556080340	/nfs/dbraw/zinc/08/03/40/556080340.db2.gz	GLGNFULNBVNSSG-IRXDYDNUSA-N	1	2	457.556	3.564	50	5		JHBALO
CCN(CC)C(=O)C[NH+]1CCN(c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2[N+](=O)[O-])CC1	ZINC000057290142	569595622	/nfs/dbraw/zinc/59/56/22/569595622.db2.gz	BILDVVZYGWLNJB-UHFFFAOYSA-N	1	2	489.576	3.991	50	5		JHBALO
COc1ccc(C[NH+]2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(OC)c1OC	ZINC000057362880	569599340	/nfs/dbraw/zinc/59/93/40/569599340.db2.gz	GJWSTISKMBJHPZ-UHFFFAOYSA-N	1	2	455.433	3.962	50	5		JHBALO
Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000096316775	569740151	/nfs/dbraw/zinc/74/01/51/569740151.db2.gz	FYZCWDUOUZZHGB-UHFFFAOYSA-N	1	2	452.559	3.792	50	5		JHBALO
C[C@@H]1CCCN(S(=O)(=O)c2ccc(N[C@@H](C[NH+]3CCOCC3)c3ccccc3)c([N+](=O)[O-])c2)C1	ZINC000012644954	195073725	/nfs/dbraw/zinc/07/37/25/195073725.db2.gz	PUROQCBPVVYMFW-XXBNENTESA-N	1	2	488.610	3.501	50	5		JHBALO
Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1C	ZINC000012866407	195161623	/nfs/dbraw/zinc/16/16/23/195161623.db2.gz	WNSHVVWVPBXSGG-UHFFFAOYSA-N	1	2	451.449	3.776	50	5		JHBALO
Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1C	ZINC000012866407	195161626	/nfs/dbraw/zinc/16/16/26/195161626.db2.gz	WNSHVVWVPBXSGG-UHFFFAOYSA-N	1	2	451.449	3.776	50	5		JHBALO
O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCOCC1	ZINC000096276434	130014195	/nfs/dbraw/zinc/01/41/95/130014195.db2.gz	YWCTZIOYXFCQFR-IBGZPJMESA-N	1	2	456.930	3.700	50	5		JHBALO
CCc1[nH+]c(C)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccc(C)cc1	ZINC000000698093	553760535	/nfs/dbraw/zinc/76/05/35/553760535.db2.gz	XXXYWGGUVGHSOP-UHFFFAOYSA-N	1	2	495.605	3.666	50	5		JHBALO
Cn1cc[nH+]c1[C@H](NC(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)c1ccccc1	ZINC000010320789	555682871	/nfs/dbraw/zinc/68/28/71/555682871.db2.gz	IHIDZQYSCDULGR-OAQYLSRUSA-N	1	2	450.495	3.688	50	5		JHBALO
CCOc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc21	ZINC000022997395	555997001	/nfs/dbraw/zinc/99/70/01/555997001.db2.gz	SYAXNFFXXSJEGL-UHFFFAOYSA-N	1	2	460.512	3.565	50	5		JHBALO
Cc1ccc(NS(=O)(=O)c2ccc(NC[C@H](C(C)C)[NH+]3CCOCC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000012557240	556044872	/nfs/dbraw/zinc/04/48/72/556044872.db2.gz	VZIKTNSIXAZEHC-HSZRJFAPSA-N	1	2	476.599	3.781	50	5		JHBALO
O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000032485852	556436380	/nfs/dbraw/zinc/43/63/80/556436380.db2.gz	RZTGBLKQRZGRCB-UHFFFAOYSA-N	1	2	490.398	3.670	50	5		JHBALO
O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)Nc1cccc(Br)c1	ZINC000062365281	569610702	/nfs/dbraw/zinc/61/07/02/569610702.db2.gz	IGKTUAMEQGXMMX-UHFFFAOYSA-N	1	2	470.327	3.666	50	5		JHBALO
COc1cccc(NC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4[N+](=O)[O-])CC3)nc2)c1	ZINC000034682066	569643799	/nfs/dbraw/zinc/64/37/99/569643799.db2.gz	FNZSNVZNOOAVKL-UHFFFAOYSA-N	1	2	462.510	3.965	50	5		JHBALO
C[N@@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000034719851	569652243	/nfs/dbraw/zinc/65/22/43/569652243.db2.gz	FXYCRPALNXTOED-XZZVZQAVSA-N	1	2	455.470	3.733	50	5		JHBALO
C[N@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000034719851	569652245	/nfs/dbraw/zinc/65/22/45/569652245.db2.gz	FXYCRPALNXTOED-XZZVZQAVSA-N	1	2	455.470	3.733	50	5		JHBALO
Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCc5ccccc5C4)nc(N(C)C)c3C2)cc1[N+](=O)[O-]	ZINC000034756316	569656407	/nfs/dbraw/zinc/65/64/07/569656407.db2.gz	AJRKYKCNYVBBST-UHFFFAOYSA-N	1	2	472.549	3.520	50	5		JHBALO
CCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC2)n1)CC[N@@H+](CC)C3	ZINC000035868040	569717992	/nfs/dbraw/zinc/71/79/92/569717992.db2.gz	MLORHBNIGWFQHZ-UHFFFAOYSA-N	1	2	494.621	3.811	50	5		JHBALO
CCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC2)n1)CC[N@H+](CC)C3	ZINC000035868040	569717993	/nfs/dbraw/zinc/71/79/93/569717993.db2.gz	MLORHBNIGWFQHZ-UHFFFAOYSA-N	1	2	494.621	3.811	50	5		JHBALO
COc1cccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1	ZINC000036311722	569759594	/nfs/dbraw/zinc/75/95/94/569759594.db2.gz	ZBHFPZJUIGMKTN-QHCPKHFHSA-N	1	2	466.538	3.559	50	5		JHBALO
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC[N@H+](Cc2ccc(C(F)(F)F)cc2)CC1	ZINC000012886970	195170886	/nfs/dbraw/zinc/17/08/86/195170886.db2.gz	FTQIGDOCBCMBHF-UHFFFAOYSA-N	1	2	457.474	3.819	50	5		JHBALO
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC1	ZINC000012886970	195170889	/nfs/dbraw/zinc/17/08/89/195170889.db2.gz	FTQIGDOCBCMBHF-UHFFFAOYSA-N	1	2	457.474	3.819	50	5		JHBALO
O=C(CCc1c(-c2ccccc2)nc2ccc(-c3cccc([N+](=O)[O-])c3)cn21)NCC[NH+]1CCOCC1	ZINC000096289040	130034279	/nfs/dbraw/zinc/03/42/79/130034279.db2.gz	PDKXEONRBGPSPM-UHFFFAOYSA-N	1	2	499.571	3.958	50	5		JHBALO
CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000096317949	130063138	/nfs/dbraw/zinc/06/31/38/130063138.db2.gz	KCOBHDQOAZMCOC-UHFFFAOYSA-N	1	2	451.571	3.795	50	5		JHBALO
O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCC[NH+]1CCOCC1	ZINC000020363524	527138336	/nfs/dbraw/zinc/13/83/36/527138336.db2.gz	PBQNJFSRQKRBKT-NRFANRHFSA-N	1	2	483.908	3.622	50	5		JHBALO
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c1	ZINC000009704676	555429898	/nfs/dbraw/zinc/42/98/98/555429898.db2.gz	TVZKRGJHWUQFPM-UHFFFAOYSA-N	1	2	477.502	3.858	50	5		JHBALO
CC[C@@H](c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)n1Cc1ccccc1)[NH+](C)C	ZINC000010021807	555597430	/nfs/dbraw/zinc/59/74/30/555597430.db2.gz	RMNUUEQBTLVNEJ-IBGZPJMESA-N	1	2	484.582	3.987	50	5		JHBALO
CC[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1	ZINC000014318236	555794353	/nfs/dbraw/zinc/79/43/53/555794353.db2.gz	FHISZBRGDUPNIN-GOSISDBHSA-N	1	2	452.964	3.748	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])s1)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2F)s1	ZINC000022997449	555997027	/nfs/dbraw/zinc/99/70/27/555997027.db2.gz	PINURGVJYIXCGN-UHFFFAOYSA-N	1	2	450.517	3.774	50	5		JHBALO
O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)Nc1ccccc1C(F)(F)F	ZINC000012554304	556038614	/nfs/dbraw/zinc/03/86/14/556038614.db2.gz	IWYMJXRRYLYNTR-UHFFFAOYSA-N	1	2	459.428	3.923	50	5		JHBALO
Cn1cc[nH+]c1[C@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1F	ZINC000012558630	556048688	/nfs/dbraw/zinc/04/86/88/556048688.db2.gz	NFUQERWAWHIOKM-MRXNPFEDSA-N	1	2	458.393	3.962	50	5		JHBALO
COc1ccc([C@H](Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)cc1	ZINC000012559002	556049228	/nfs/dbraw/zinc/04/92/28/556049228.db2.gz	SXUGOFWDBQLCST-KRWDZBQOSA-N	1	2	470.429	3.832	50	5		JHBALO
Cc1ccc(NS(=O)(=O)c2ccc(N3CC[NH+](Cc4ccco4)CC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000012591682	556087561	/nfs/dbraw/zinc/08/75/61/556087561.db2.gz	PUISFRUILOZWGD-UHFFFAOYSA-N	1	2	470.551	3.928	50	5		JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12	ZINC000016042028	556121884	/nfs/dbraw/zinc/12/18/84/556121884.db2.gz	CZOFAXAGACQLKX-LXEATBNUSA-N	1	2	494.507	3.609	50	5		JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12	ZINC000016042028	556121889	/nfs/dbraw/zinc/12/18/89/556121889.db2.gz	CZOFAXAGACQLKX-LXEATBNUSA-N	1	2	494.507	3.609	50	5		JHBALO
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]	ZINC000017358038	556259716	/nfs/dbraw/zinc/25/97/16/556259716.db2.gz	NSDLTAAISIZWAQ-UHFFFAOYSA-N	1	2	494.573	3.662	50	5		JHBALO
COc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1	ZINC000036311541	569759349	/nfs/dbraw/zinc/75/93/49/569759349.db2.gz	NPLXIEUPYDYHHK-DEOSSOPVSA-N	1	2	480.565	3.867	50	5		JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12	ZINC000036498581	569776348	/nfs/dbraw/zinc/77/63/48/569776348.db2.gz	CZOFAXAGACQLKX-SAYRZEODSA-N	1	2	494.507	3.609	50	5		JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12	ZINC000036498581	569776349	/nfs/dbraw/zinc/77/63/49/569776349.db2.gz	CZOFAXAGACQLKX-SAYRZEODSA-N	1	2	494.507	3.609	50	5		JHBALO
COCC(=O)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1	ZINC000037384767	569785812	/nfs/dbraw/zinc/78/58/12/569785812.db2.gz	UONPHKJVEZQJDM-UHFFFAOYSA-N	1	2	485.544	3.867	50	5		JHBALO
C[C@@H](C(=O)NCc1ccccc1Cl)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000057470715	195342261	/nfs/dbraw/zinc/34/22/61/195342261.db2.gz	YNOSXHKXSOVVGO-INIZCTEOSA-N	1	2	453.930	3.623	50	5		JHBALO
CC(C)NS(=O)(=O)c1ccc(N2CC[NH+]([C@H](C)c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1	ZINC000024572697	519733131	/nfs/dbraw/zinc/73/31/31/519733131.db2.gz	DHHYHRNFCUSVNW-MRXNPFEDSA-N	1	2	489.623	3.774	50	5		JHBALO
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCC[N@H+](Cc2ccc(F)cc2)CC1	ZINC000009415088	555182403	/nfs/dbraw/zinc/18/24/03/555182403.db2.gz	ACPVWGNGVFOILN-UHFFFAOYSA-N	1	2	461.437	3.740	50	5		JHBALO
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCC[N@@H+](Cc2ccc(F)cc2)CC1	ZINC000009415088	555182406	/nfs/dbraw/zinc/18/24/06/555182406.db2.gz	ACPVWGNGVFOILN-UHFFFAOYSA-N	1	2	461.437	3.740	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]21	ZINC000013607368	555531539	/nfs/dbraw/zinc/53/15/39/555531539.db2.gz	IAXLBQNFSIAZQD-JPYYHWIRSA-N	1	2	484.512	3.907	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]21	ZINC000013607368	555531543	/nfs/dbraw/zinc/53/15/43/555531543.db2.gz	IAXLBQNFSIAZQD-JPYYHWIRSA-N	1	2	484.512	3.907	50	5		JHBALO
Cn1cc[nH+]c1[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1cccc(F)c1	ZINC000012551677	556033589	/nfs/dbraw/zinc/03/35/89/556033589.db2.gz	KMRNQVVLFRUQQV-IBGZPJMESA-N	1	2	461.519	3.746	50	5		JHBALO
Cn1cc[nH+]c1[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1F	ZINC000012558628	556048537	/nfs/dbraw/zinc/04/85/37/556048537.db2.gz	NFUQERWAWHIOKM-INIZCTEOSA-N	1	2	458.393	3.962	50	5		JHBALO
O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)c1	ZINC000023435474	556058108	/nfs/dbraw/zinc/05/81/08/556058108.db2.gz	MMZFYJHBYIQEJI-UHFFFAOYSA-N	1	2	481.574	3.707	50	5		JHBALO
C[N@@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000012949975	556159579	/nfs/dbraw/zinc/15/95/79/556159579.db2.gz	FXYCRPALNXTOED-GKBBYZSKSA-N	1	2	455.470	3.733	50	5		JHBALO
C[N@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000012949975	556159581	/nfs/dbraw/zinc/15/95/81/556159581.db2.gz	FXYCRPALNXTOED-GKBBYZSKSA-N	1	2	455.470	3.733	50	5		JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12	ZINC000036369497	569773152	/nfs/dbraw/zinc/77/31/52/569773152.db2.gz	CZOFAXAGACQLKX-YRLQWRJRSA-N	1	2	494.507	3.609	50	5	biogenic	JHBALO
O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12	ZINC000036369497	569773153	/nfs/dbraw/zinc/77/31/53/569773153.db2.gz	CZOFAXAGACQLKX-YRLQWRJRSA-N	1	2	494.507	3.609	50	5	biogenic	JHBALO
CNc1ccc(C(=O)c2ccccc2C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1[N+](=O)[O-]	ZINC000012608584	195052839	/nfs/dbraw/zinc/05/28/39/195052839.db2.gz	FKEJSWHEMIOUAX-UHFFFAOYSA-N	1	2	488.544	3.704	50	5		JHBALO
O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000020614434	195186761	/nfs/dbraw/zinc/18/67/61/195186761.db2.gz	CDEYDWMQDZLOJJ-HSZRJFAPSA-N	1	2	474.517	3.617	50	5		JHBALO
CCc1cccc2c([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccccc3[N+](=O)[O-])c[nH]c21	ZINC000096276791	130015333	/nfs/dbraw/zinc/01/53/33/130015333.db2.gz	DSOACWBOAVUIJF-NRFANRHFSA-N	1	2	450.539	3.609	50	5		JHBALO
O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1ccccc1C[NH+]1CCOCC1	ZINC000021630536	526514421	/nfs/dbraw/zinc/51/44/21/526514421.db2.gz	ASNWKODQCOVXAN-UHFFFAOYSA-N	1	2	466.460	3.564	50	5		JHBALO
O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCC[NH+]3CCOCC3)nn12	ZINC000019912569	555538590	/nfs/dbraw/zinc/53/85/90/555538590.db2.gz	ALFOLCNABIRFNY-UHFFFAOYSA-N	1	2	457.559	3.869	50	5		JHBALO
COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)nc21	ZINC000022997867	555997678	/nfs/dbraw/zinc/99/76/78/555997678.db2.gz	MOIDXESKAWZGNK-UHFFFAOYSA-N	1	2	470.551	3.891	50	5		JHBALO
C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1	ZINC000023181955	556028230	/nfs/dbraw/zinc/02/82/30/556028230.db2.gz	WBCNNCQGMFGFOQ-FDDCHVKYSA-N	1	2	486.619	3.887	50	5		JHBALO
CN(Cc1ccccc1Br)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000012562637	556056876	/nfs/dbraw/zinc/05/68/76/556056876.db2.gz	MFSDGMCTIFCKCC-UHFFFAOYSA-N	1	2	498.381	3.686	50	5		JHBALO
COc1cc(C(=O)NCC(C)(C)[NH+]2CCOCC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000017854205	556269148	/nfs/dbraw/zinc/26/91/48/556269148.db2.gz	KMPOOKARKPGNOO-UHFFFAOYSA-N	1	2	463.918	3.890	50	5		JHBALO
CCOc1cc(C(=O)N2CCC[N@H+](Cc3cn4cc(Cl)ccc4n3)CC2)c([N+](=O)[O-])cc1OC	ZINC000078724202	569706533	/nfs/dbraw/zinc/70/65/33/569706533.db2.gz	BFHUCFWRJQTCNM-UHFFFAOYSA-N	1	2	487.944	3.651	50	5		JHBALO
CCOc1cc(C(=O)N2CCC[N@@H+](Cc3cn4cc(Cl)ccc4n3)CC2)c([N+](=O)[O-])cc1OC	ZINC000078724202	569706534	/nfs/dbraw/zinc/70/65/34/569706534.db2.gz	BFHUCFWRJQTCNM-UHFFFAOYSA-N	1	2	487.944	3.651	50	5		JHBALO
COc1ccc([C@H](CNc2nc(N)c([N+](=O)[O-])c(Nc3ccc(C)cc3)n2)[NH+]2CCOCC2)cc1	ZINC000170621886	569873216	/nfs/dbraw/zinc/87/32/16/569873216.db2.gz	NENDYPHQNSSFIA-FQEVSTJZSA-N	1	2	479.541	3.513	50	5		JHBALO
C[C@@H](NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccc(F)cc1	ZINC000057580692	195351174	/nfs/dbraw/zinc/35/11/74/195351174.db2.gz	WYAPVOFSVBLNJU-IAGOWNOFSA-N	1	2	451.502	3.670	50	5		JHBALO
Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCCCC4)nc(N4CCCCC4)c3C2)cc1[N+](=O)[O-]	ZINC000096281876	130029396	/nfs/dbraw/zinc/02/93/96/130029396.db2.gz	KFTICXJYBMIWSY-UHFFFAOYSA-N	1	2	464.570	3.872	50	5		JHBALO
COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000036085647	524899650	/nfs/dbraw/zinc/89/96/50/524899650.db2.gz	ZKGVBAGUWKRXME-SDUSCBPUSA-N	1	2	469.538	3.919	50	5		JHBALO
COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000036085647	524899662	/nfs/dbraw/zinc/89/96/62/524899662.db2.gz	ZKGVBAGUWKRXME-SDUSCBPUSA-N	1	2	469.538	3.919	50	5		JHBALO
Cc1[nH+]c2ccccc2n1CCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000009318662	555093697	/nfs/dbraw/zinc/09/36/97/555093697.db2.gz	RDRHBCKAXHNZQL-UHFFFAOYSA-N	1	2	476.459	3.804	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]21	ZINC000013607362	555531214	/nfs/dbraw/zinc/53/12/14/555531214.db2.gz	IAXLBQNFSIAZQD-QRXMYIDTSA-N	1	2	484.512	3.907	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]21	ZINC000013607362	555531217	/nfs/dbraw/zinc/53/12/17/555531217.db2.gz	IAXLBQNFSIAZQD-QRXMYIDTSA-N	1	2	484.512	3.907	50	5		JHBALO
COc1ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)nc2c1	ZINC000022997512	555997374	/nfs/dbraw/zinc/99/73/74/555997374.db2.gz	RNZYRCPIOONIKH-UHFFFAOYSA-N	1	2	456.524	3.582	50	5		JHBALO
Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(CCC[NH+]1CCOCC1)C3=O	ZINC000015838115	556021719	/nfs/dbraw/zinc/02/17/19/556021719.db2.gz	ADBGFQRYQKKIMN-QHCPKHFHSA-N	1	2	477.517	3.586	50	5		JHBALO
O=C(NCc1cc[nH+]c(N2CCCC2)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000012545862	556021732	/nfs/dbraw/zinc/02/17/32/556021732.db2.gz	SZDZCDCFBOLMCZ-UHFFFAOYSA-N	1	2	478.475	3.641	50	5		JHBALO
C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1	ZINC000023181953	556028344	/nfs/dbraw/zinc/02/83/44/556028344.db2.gz	WBCNNCQGMFGFOQ-WZONZLPQSA-N	1	2	486.619	3.887	50	5		JHBALO
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CC[NH+]([C@H](C)c2nc3ccccc3s2)CC1	ZINC000026887518	556265145	/nfs/dbraw/zinc/26/51/45/556265145.db2.gz	YGTSUAKMYYDKCD-JKSUJKDBSA-N	1	2	469.567	3.919	50	5		JHBALO
Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1Br	ZINC000062399583	569610728	/nfs/dbraw/zinc/61/07/28/569610728.db2.gz	BTRKYHKIDKLMQI-UHFFFAOYSA-N	1	2	484.354	3.975	50	5		JHBALO
C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12	ZINC000035828134	569712719	/nfs/dbraw/zinc/71/27/19/569712719.db2.gz	PFPUIGUNWPTKRQ-XZLZDHACSA-N	1	2	471.469	3.699	50	5		JHBALO
C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12	ZINC000035828134	569712720	/nfs/dbraw/zinc/71/27/20/569712720.db2.gz	PFPUIGUNWPTKRQ-XZLZDHACSA-N	1	2	471.469	3.699	50	5		JHBALO
COc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1	ZINC000036311500	569759413	/nfs/dbraw/zinc/75/94/13/569759413.db2.gz	JYWJLQIEKXRVOQ-QHCPKHFHSA-N	1	2	466.538	3.559	50	5		JHBALO
COc1cc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc(OC)c1	ZINC000036311659	569759547	/nfs/dbraw/zinc/75/95/47/569759547.db2.gz	NSXPLJRLRMTLPH-DEOSSOPVSA-N	1	2	496.564	3.567	50	5		JHBALO
O=C(C[N@@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc([N+](=O)[O-])cc1	ZINC000021393062	195300699	/nfs/dbraw/zinc/30/06/99/195300699.db2.gz	FPVHBYKWOXXQHP-UHFFFAOYSA-N	1	2	457.840	3.813	50	5		JHBALO
O=C(C[N@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc([N+](=O)[O-])cc1	ZINC000021393062	195300702	/nfs/dbraw/zinc/30/07/02/195300702.db2.gz	FPVHBYKWOXXQHP-UHFFFAOYSA-N	1	2	457.840	3.813	50	5		JHBALO
C[C@@H](c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n1Cc1ccccc1)[NH+](C)C	ZINC000002653067	554269164	/nfs/dbraw/zinc/26/91/64/554269164.db2.gz	CNHNYFWGNGJGKS-AWEZNQCLSA-N	1	2	458.519	3.727	50	5		JHBALO
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@@H](c2[nH]c3ccccc3[nH+]2)C1	ZINC000009367327	555129185	/nfs/dbraw/zinc/12/91/85/555129185.db2.gz	NAGICZWLGMFODZ-MRXNPFEDSA-N	1	2	457.556	3.886	50	5		JHBALO
COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C	ZINC000009491231	555268172	/nfs/dbraw/zinc/26/81/72/555268172.db2.gz	WEDVLQDDTJMTNO-UHFFFAOYSA-N	1	2	452.305	3.753	50	5		JHBALO
COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C	ZINC000009491231	555268175	/nfs/dbraw/zinc/26/81/75/555268175.db2.gz	WEDVLQDDTJMTNO-UHFFFAOYSA-N	1	2	452.305	3.753	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C	ZINC000013591743	555526181	/nfs/dbraw/zinc/52/61/81/555526181.db2.gz	AFPXBVCNGJEGMX-UVWWXKGLSA-N	1	2	457.486	3.979	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C	ZINC000013591743	555526184	/nfs/dbraw/zinc/52/61/84/555526184.db2.gz	AFPXBVCNGJEGMX-UVWWXKGLSA-N	1	2	457.486	3.979	50	5		JHBALO
CC(C)NS(=O)(=O)c1ccc(N2CC[NH+]([C@@H](C)c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1	ZINC000024572693	556136183	/nfs/dbraw/zinc/13/61/83/556136183.db2.gz	DHHYHRNFCUSVNW-INIZCTEOSA-N	1	2	489.623	3.774	50	5		JHBALO
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CC[NH+]([C@@H](C)c2nc3ccccc3s2)CC1	ZINC000026887510	556265179	/nfs/dbraw/zinc/26/51/79/556265179.db2.gz	YGTSUAKMYYDKCD-HOTGVXAUSA-N	1	2	469.567	3.919	50	5		JHBALO
CC[N@H+](CCCNC(=O)CCCc1nnc2n3nc(C)nc3c3ccccc3n12)c1ccccc1	ZINC000009860213	195000345	/nfs/dbraw/zinc/00/03/45/195000345.db2.gz	ZCAZEDWUEOLXLS-UHFFFAOYSA-N	1	2	470.581	3.589	50	5		JHBALO
CC[N@@H+](CCCNC(=O)CCCc1nnc2n3nc(C)nc3c3ccccc3n12)c1ccccc1	ZINC000009860213	195000347	/nfs/dbraw/zinc/00/03/47/195000347.db2.gz	ZCAZEDWUEOLXLS-UHFFFAOYSA-N	1	2	470.581	3.589	50	5		JHBALO
COc1cc(C)c(C[NH+]2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)cc1OC	ZINC000021902424	195328973	/nfs/dbraw/zinc/32/89/73/195328973.db2.gz	JXYCOZBBZBUILW-UHFFFAOYSA-N	1	2	482.581	3.869	50	5		JHBALO
COc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000057466698	195342280	/nfs/dbraw/zinc/34/22/80/195342280.db2.gz	XOBYPBPOPIUVJI-OAHLLOKOSA-N	1	2	469.929	3.954	50	5		JHBALO
COc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1Cl	ZINC000057470930	195342427	/nfs/dbraw/zinc/34/24/27/195342427.db2.gz	NORVCXRSVDZQEQ-OAHLLOKOSA-N	1	2	469.929	3.954	50	5		JHBALO
COc1cc(C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)c([N+](=O)[O-])cc1OC	ZINC000023106429	522117093	/nfs/dbraw/zinc/11/70/93/522117093.db2.gz	NWRSIMMFKXGVBC-QFIPXVFZSA-N	1	2	465.506	3.569	50	5		JHBALO
C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1	ZINC000016047114	526083290	/nfs/dbraw/zinc/08/32/90/526083290.db2.gz	HXFNQDYKTFQQHQ-GOSISDBHSA-N	1	2	450.495	3.848	50	5		JHBALO
C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1	ZINC000016047114	526083293	/nfs/dbraw/zinc/08/32/93/526083293.db2.gz	HXFNQDYKTFQQHQ-GOSISDBHSA-N	1	2	450.495	3.848	50	5		JHBALO
CCNC(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(CC)c2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000096317959	535791491	/nfs/dbraw/zinc/79/14/91/535791491.db2.gz	GYOFJVXGLDVXIK-KRWDZBQOSA-N	1	2	454.575	3.903	50	5		JHBALO
C[C@H](c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n1Cc1ccccc1)[NH+](C)C	ZINC000002653068	554269155	/nfs/dbraw/zinc/26/91/55/554269155.db2.gz	CNHNYFWGNGJGKS-CQSZACIVSA-N	1	2	458.519	3.727	50	5		JHBALO
Cc1[nH+]c2ccccc2n1C[C@@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1	ZINC000004091099	554473232	/nfs/dbraw/zinc/47/32/32/554473232.db2.gz	CHYKFMSYJPNFLH-HXUWFJFHSA-N	1	2	466.519	3.509	50	5		JHBALO
COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000013759126	555612204	/nfs/dbraw/zinc/61/22/04/555612204.db2.gz	ZKGVBAGUWKRXME-NQHRYMMQSA-N	1	2	469.538	3.919	50	5		JHBALO
COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000013759126	555612207	/nfs/dbraw/zinc/61/22/07/555612207.db2.gz	ZKGVBAGUWKRXME-NQHRYMMQSA-N	1	2	469.538	3.919	50	5		JHBALO
Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCC[NH+]1CCOCC1)C3=O	ZINC000015838117	556021684	/nfs/dbraw/zinc/02/16/84/556021684.db2.gz	ADBGFQRYQKKIMN-HSZRJFAPSA-N	1	2	477.517	3.586	50	5		JHBALO
COc1ccc(S(=O)(=O)N2CC[NH+](Cc3nc4ccccc4c4ccccc34)CC2)cc1OC	ZINC000023983935	556112132	/nfs/dbraw/zinc/11/21/32/556112132.db2.gz	JBVLDVLXAVFFHT-UHFFFAOYSA-N	1	2	477.586	3.912	50	5		JHBALO
O=C1Nc2ccc([N+](=O)[O-])cc2O[C@@H]1CC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	ZINC000012958787	556162263	/nfs/dbraw/zinc/16/22/63/556162263.db2.gz	DWJMJLDQJUEDGQ-MRXNPFEDSA-N	1	2	485.850	3.574	50	5		JHBALO
C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])c2)CC1	ZINC000089382739	569718292	/nfs/dbraw/zinc/71/82/92/569718292.db2.gz	FVSVPJAXACYUEA-UHFFFAOYSA-N	1	2	483.546	3.902	50	5		JHBALO
O=C(c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1)N1CC[NH+](Cc2ccccc2F)CC1	ZINC000022564694	526685091	/nfs/dbraw/zinc/68/50/91/526685091.db2.gz	RKAKUSYVMYRTEN-UHFFFAOYSA-N	1	2	457.893	3.590	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21	ZINC000020502310	526715468	/nfs/dbraw/zinc/71/54/68/526715468.db2.gz	WFAKJLUYOGNQNN-NDBXHCKUSA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21	ZINC000020502310	526715472	/nfs/dbraw/zinc/71/54/72/526715472.db2.gz	WFAKJLUYOGNQNN-NDBXHCKUSA-N	1	2	479.492	3.989	50	5		JHBALO
C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000013396830	555395231	/nfs/dbraw/zinc/39/52/31/555395231.db2.gz	FXYCRPALNXTOED-LIKDZFNVSA-N	1	2	455.470	3.733	50	5		JHBALO
C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000013396830	555395233	/nfs/dbraw/zinc/39/52/33/555395233.db2.gz	FXYCRPALNXTOED-LIKDZFNVSA-N	1	2	455.470	3.733	50	5		JHBALO
O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCC[NH+]1CCOCC1	ZINC000015838088	556021668	/nfs/dbraw/zinc/02/16/68/556021668.db2.gz	NTKPEJLKHFJUTJ-NRFANRHFSA-N	1	2	483.908	3.622	50	5		JHBALO
Cn1cc[nH+]c1[C@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000012559628	556050397	/nfs/dbraw/zinc/05/03/97/556050397.db2.gz	BOVOFEHLJIEVCT-MRXNPFEDSA-N	1	2	458.393	3.962	50	5		JHBALO
C[N@@H+]1CCc2nc(NC(=O)C3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)sc2C1	ZINC000018103978	556288149	/nfs/dbraw/zinc/28/81/49/556288149.db2.gz	FHCZYCHWEQVLLU-UHFFFAOYSA-N	1	2	469.489	3.913	50	5		JHBALO
C[N@H+]1CCc2nc(NC(=O)C3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)sc2C1	ZINC000018103978	556288153	/nfs/dbraw/zinc/28/81/53/556288153.db2.gz	FHCZYCHWEQVLLU-UHFFFAOYSA-N	1	2	469.489	3.913	50	5		JHBALO
CCc1nc2sc3c(c2c(N2CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC2)n1)CC[N@@H+](CC)C3	ZINC000035868037	569717939	/nfs/dbraw/zinc/71/79/39/569717939.db2.gz	WIRXFJHOIZBYHQ-UHFFFAOYSA-N	1	2	480.594	3.502	50	5		JHBALO
CCc1nc2sc3c(c2c(N2CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC2)n1)CC[N@H+](CC)C3	ZINC000035868037	569717940	/nfs/dbraw/zinc/71/79/40/569717940.db2.gz	WIRXFJHOIZBYHQ-UHFFFAOYSA-N	1	2	480.594	3.502	50	5		JHBALO
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@H](c2[nH]c3ccccc3[nH+]2)C1	ZINC000009367326	555129109	/nfs/dbraw/zinc/12/91/09/555129109.db2.gz	NAGICZWLGMFODZ-INIZCTEOSA-N	1	2	457.556	3.886	50	5		JHBALO
COc1cc(C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)c([N+](=O)[O-])cc1OC	ZINC000023106426	556008488	/nfs/dbraw/zinc/00/84/88/556008488.db2.gz	NWRSIMMFKXGVBC-JOCHJYFZSA-N	1	2	465.506	3.569	50	5		JHBALO
C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1	ZINC000023181962	556028242	/nfs/dbraw/zinc/02/82/42/556028242.db2.gz	WBCNNCQGMFGFOQ-MBSDFSHPSA-N	1	2	486.619	3.887	50	5		JHBALO
COc1ccc([C@@H](Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)cc1	ZINC000012559000	556049295	/nfs/dbraw/zinc/04/92/95/556049295.db2.gz	SXUGOFWDBQLCST-QGZVFWFLSA-N	1	2	470.429	3.832	50	5		JHBALO
CC1CCN(S(=O)(=O)c2ccc(NCc3ccc(Cn4cc[nH+]c4)cc3)c([N+](=O)[O-])c2)CC1	ZINC000012736751	556105822	/nfs/dbraw/zinc/10/58/22/556105822.db2.gz	XJLHUNVNFQLXOW-UHFFFAOYSA-N	1	2	469.567	3.872	50	5		JHBALO
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1	ZINC000023989530	563020345	/nfs/dbraw/zinc/02/03/45/563020345.db2.gz	FSMSIQBJGBFHOD-CJHOVAGGSA-N	1	2	484.984	3.860	50	5		JHBALO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[N@H+](Cc2ccc(C(F)(F)F)cc2)CC1	ZINC000057403271	569599799	/nfs/dbraw/zinc/59/97/99/569599799.db2.gz	IJOLJRNVPJPKSQ-UHFFFAOYSA-N	1	2	457.474	3.819	50	5		JHBALO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC1	ZINC000057403271	569599800	/nfs/dbraw/zinc/59/98/00/569599800.db2.gz	IJOLJRNVPJPKSQ-UHFFFAOYSA-N	1	2	457.474	3.819	50	5		JHBALO
CN(Cc1ccc(Br)cc1)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000062373737	569610790	/nfs/dbraw/zinc/61/07/90/569610790.db2.gz	IBOCKKWPKPMWAW-UHFFFAOYSA-N	1	2	498.381	3.686	50	5		JHBALO
COc1ccc([C@@H](CNc2nc(N)c([N+](=O)[O-])c(Nc3ccc(C)cc3)n2)[NH+]2CCOCC2)cc1	ZINC000170621885	569873249	/nfs/dbraw/zinc/87/32/49/569873249.db2.gz	NENDYPHQNSSFIA-HXUWFJFHSA-N	1	2	479.541	3.513	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]21	ZINC000229816334	570041288	/nfs/dbraw/zinc/04/12/88/570041288.db2.gz	IAXLBQNFSIAZQD-AALWMKDKSA-N	1	2	484.512	3.907	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]21	ZINC000229816334	570041289	/nfs/dbraw/zinc/04/12/89/570041289.db2.gz	IAXLBQNFSIAZQD-AALWMKDKSA-N	1	2	484.512	3.907	50	5		JHBALO
O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000020646311	195194912	/nfs/dbraw/zinc/19/49/12/195194912.db2.gz	IGEOHEBPLSZHCZ-UHFFFAOYSA-N	1	2	492.535	3.688	50	5		JHBALO
CCCS(=O)(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000096317130	130060462	/nfs/dbraw/zinc/06/04/62/130060462.db2.gz	WTWLMTJNQPNVJI-QGZVFWFLSA-N	1	2	475.615	3.659	50	5		JHBALO
COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[N@@H+]2CCc3ccccc3C2)c1	ZINC000016285992	526201222	/nfs/dbraw/zinc/20/12/22/526201222.db2.gz	ZKOUEOMUANHPQC-UHFFFAOYSA-N	1	2	460.490	3.853	50	5		JHBALO
COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[N@H+]2CCc3ccccc3C2)c1	ZINC000016285992	526201229	/nfs/dbraw/zinc/20/12/29/526201229.db2.gz	ZKOUEOMUANHPQC-UHFFFAOYSA-N	1	2	460.490	3.853	50	5		JHBALO
COc1cc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(C)cc1[N+](=O)[O-]	ZINC000009662938	555370431	/nfs/dbraw/zinc/37/04/31/555370431.db2.gz	SNBQUZZKUNTKLZ-CQSZACIVSA-N	1	2	488.545	3.985	50	5		JHBALO
O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1	ZINC000013786283	555619049	/nfs/dbraw/zinc/61/90/49/555619049.db2.gz	CBFSPFZKZDRLMV-WUMKDDEVSA-N	1	2	453.495	3.630	50	5		JHBALO
O=C(C[N@H+]1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1	ZINC000013786283	555619055	/nfs/dbraw/zinc/61/90/55/555619055.db2.gz	CBFSPFZKZDRLMV-WUMKDDEVSA-N	1	2	453.495	3.630	50	5		JHBALO
Cn1cc[nH+]c1[C@@H](NC(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)c1ccccc1	ZINC000010320788	555682833	/nfs/dbraw/zinc/68/28/33/555682833.db2.gz	IHIDZQYSCDULGR-NRFANRHFSA-N	1	2	450.495	3.688	50	5		JHBALO
CC[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1	ZINC000014318237	555794431	/nfs/dbraw/zinc/79/44/31/555794431.db2.gz	FHISZBRGDUPNIN-SFHVURJKSA-N	1	2	452.964	3.748	50	5		JHBALO
Cc1ccc(NS(=O)(=O)c2ccc(NC[C@@H](C(C)C)[NH+]3CCOCC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000012557241	556045012	/nfs/dbraw/zinc/04/50/12/556045012.db2.gz	VZIKTNSIXAZEHC-QHCPKHFHSA-N	1	2	476.599	3.781	50	5		JHBALO
COc1ccccc1[C@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1[nH+]ccn1C	ZINC000017591354	556262436	/nfs/dbraw/zinc/26/24/36/556262436.db2.gz	SWBGAHVNUPSNSN-FQEVSTJZSA-N	1	2	473.555	3.615	50	5		JHBALO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1cccc(Cn2cc[nH+]c2)c1	ZINC000030587535	556367663	/nfs/dbraw/zinc/36/76/63/556367663.db2.gz	UUKFAPKUPVZNCC-UHFFFAOYSA-N	1	2	455.540	3.626	50	5		JHBALO
COc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1	ZINC000033765175	569634023	/nfs/dbraw/zinc/63/40/23/569634023.db2.gz	LZMMDMNLJASLSA-UHFFFAOYSA-N	1	2	475.549	3.872	50	5		JHBALO
O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000020614436	195186729	/nfs/dbraw/zinc/18/67/29/195186729.db2.gz	CDEYDWMQDZLOJJ-QHCPKHFHSA-N	1	2	474.517	3.617	50	5		JHBALO
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[N@@H+]2CCc3ccccc3C2)c(OC)c1	ZINC000016286190	524627116	/nfs/dbraw/zinc/62/71/16/524627116.db2.gz	UNNLJKNMNJZZAX-UHFFFAOYSA-N	1	2	490.516	3.861	50	5		JHBALO
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[N@H+]2CCc3ccccc3C2)c(OC)c1	ZINC000016286190	524627124	/nfs/dbraw/zinc/62/71/24/524627124.db2.gz	UNNLJKNMNJZZAX-UHFFFAOYSA-N	1	2	490.516	3.861	50	5		JHBALO
O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000019938187	555555765	/nfs/dbraw/zinc/55/57/65/555555765.db2.gz	KQXOFZOCGNAJBE-UHFFFAOYSA-N	1	2	466.519	3.814	50	5		JHBALO
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-n3cc[nH+]c3)c(Cl)c2)cc1Br	ZINC000095394115	569723130	/nfs/dbraw/zinc/72/31/30/569723130.db2.gz	BSXTYCSQEWWVDL-UHFFFAOYSA-N	1	2	457.693	3.997	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]12	ZINC000102667009	569815262	/nfs/dbraw/zinc/81/52/62/569815262.db2.gz	WFAKJLUYOGNQNN-WSOYEBOPSA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]12	ZINC000102667009	569815263	/nfs/dbraw/zinc/81/52/63/569815263.db2.gz	WFAKJLUYOGNQNN-WSOYEBOPSA-N	1	2	479.492	3.989	50	5		JHBALO
Cc1cc(N2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)nc(C(C)C)[nH+]1	ZINC000009157861	194574324	/nfs/dbraw/zinc/57/43/24/194574324.db2.gz	KRMVSWKUHQLBCE-UHFFFAOYSA-N	1	2	452.559	3.769	50	5		JHBALO
C[C@@H](c1ccc(F)cc1)N(C)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000057611559	195353531	/nfs/dbraw/zinc/35/35/31/195353531.db2.gz	WBFUYIJFZYTPGH-KRWDZBQOSA-N	1	2	451.502	3.624	50	5		JHBALO
Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000000695030	553759924	/nfs/dbraw/zinc/75/99/24/553759924.db2.gz	IKOMWDUYOKNZFA-UHFFFAOYSA-N	1	2	495.605	3.802	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21	ZINC000009411340	555178419	/nfs/dbraw/zinc/17/84/19/555178419.db2.gz	WFAKJLUYOGNQNN-NGSHPTGOSA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21	ZINC000009411340	555178421	/nfs/dbraw/zinc/17/84/21/555178421.db2.gz	WFAKJLUYOGNQNN-NGSHPTGOSA-N	1	2	479.492	3.989	50	5		JHBALO
C[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000009466833	555243351	/nfs/dbraw/zinc/24/33/51/555243351.db2.gz	LFNXZHBRVSBXNG-AWEZNQCLSA-N	1	2	477.571	3.802	50	5		JHBALO
Cc1nc(N2CCCC2)cc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)[nH+]1	ZINC000015838403	556022041	/nfs/dbraw/zinc/02/20/41/556022041.db2.gz	BGBQNWKGLZULQJ-UHFFFAOYSA-N	1	2	454.512	3.838	50	5		JHBALO
Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCCC2)[nH+]1	ZINC000015838403	556022045	/nfs/dbraw/zinc/02/20/45/556022045.db2.gz	BGBQNWKGLZULQJ-UHFFFAOYSA-N	1	2	454.512	3.838	50	5		JHBALO
C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)Nc1cc2c(cc1Br)OCCO2	ZINC000024780590	556155674	/nfs/dbraw/zinc/15/56/74/556155674.db2.gz	GMFRFQMLWNMAOI-LBPRGKRZSA-N	1	2	450.289	3.760	50	5		JHBALO
C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)Nc1cc2c(cc1Br)OCCO2	ZINC000024780590	556155677	/nfs/dbraw/zinc/15/56/77/556155677.db2.gz	GMFRFQMLWNMAOI-LBPRGKRZSA-N	1	2	450.289	3.760	50	5		JHBALO
O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000017907619	556270599	/nfs/dbraw/zinc/27/05/99/556270599.db2.gz	HMDPVPZHWVLREW-NRFANRHFSA-N	1	2	484.534	3.556	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]21	ZINC000035165762	569677066	/nfs/dbraw/zinc/67/70/66/569677066.db2.gz	IAXLBQNFSIAZQD-CHQSNSNVSA-N	1	2	484.512	3.907	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]21	ZINC000035165762	569677068	/nfs/dbraw/zinc/67/70/68/569677068.db2.gz	IAXLBQNFSIAZQD-CHQSNSNVSA-N	1	2	484.512	3.907	50	5		JHBALO
C[C@@H]1CCCN(S(=O)(=O)c2ccc(N[C@H](C[NH+]3CCOCC3)c3ccccc3)c([N+](=O)[O-])c2)C1	ZINC000104104760	569840916	/nfs/dbraw/zinc/84/09/16/569840916.db2.gz	PUROQCBPVVYMFW-AUSIDOKSSA-N	1	2	488.610	3.501	50	5		JHBALO
O=C(NCc1ccccc1Cl)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1	ZINC000020664340	195197372	/nfs/dbraw/zinc/19/73/72/195197372.db2.gz	QIJVRFCSRQCZLG-UHFFFAOYSA-N	1	2	451.914	3.900	50	5		JHBALO
CCOc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1	ZINC000022997663	521298261	/nfs/dbraw/zinc/29/82/61/521298261.db2.gz	AMOQGWHVNXYOCA-UHFFFAOYSA-N	1	2	460.512	3.565	50	5		JHBALO
Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCC(C)CC4)nc(N4CCCC4)c3C2)cc1[N+](=O)[O-]	ZINC000034756473	526133754	/nfs/dbraw/zinc/13/37/54/526133754.db2.gz	JPPGERHGVBOOSA-UHFFFAOYSA-N	1	2	464.570	3.728	50	5		JHBALO
Cc1[nH+]c2ccccc2n1C[C@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1	ZINC000004091097	554473287	/nfs/dbraw/zinc/47/32/87/554473287.db2.gz	CHYKFMSYJPNFLH-FQEVSTJZSA-N	1	2	466.519	3.509	50	5		JHBALO
Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1	ZINC000019884793	555528473	/nfs/dbraw/zinc/52/84/73/555528473.db2.gz	CGXIETUZAHVOIE-UHFFFAOYSA-N	1	2	494.573	3.662	50	5		JHBALO
O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1CCC[NH+]1CCOCC1	ZINC000015838090	556021713	/nfs/dbraw/zinc/02/17/13/556021713.db2.gz	NTKPEJLKHFJUTJ-OAQYLSRUSA-N	1	2	483.908	3.622	50	5		JHBALO
Cn1cc[nH+]c1[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1F	ZINC000012558632	556048517	/nfs/dbraw/zinc/04/85/17/556048517.db2.gz	RJMIDENMZAJPER-IBGZPJMESA-N	1	2	461.519	3.746	50	5		JHBALO
NC(=O)c1ccc(CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1	ZINC000023955936	556104219	/nfs/dbraw/zinc/10/42/19/556104219.db2.gz	XRIWSSPLRBVSBK-UHFFFAOYSA-N	1	2	466.488	3.879	50	5		JHBALO
NC(=O)c1ccc(C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1	ZINC000023955936	556104222	/nfs/dbraw/zinc/10/42/22/556104222.db2.gz	XRIWSSPLRBVSBK-UHFFFAOYSA-N	1	2	466.488	3.879	50	5		JHBALO
Cc1[nH+]c2ccccc2n1CCNc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-]	ZINC000018061701	556281944	/nfs/dbraw/zinc/28/19/44/556281944.db2.gz	LENOLAKNNLKKDL-INIZCTEOSA-N	1	2	457.556	3.786	50	5		JHBALO
C[C@H](NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1	ZINC000036252222	569758523	/nfs/dbraw/zinc/75/85/23/569758523.db2.gz	FQJYMIBYNOGKHE-CYFREDJKSA-N	1	2	464.566	3.789	50	5		JHBALO
O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1	ZINC000229943950	570042627	/nfs/dbraw/zinc/04/26/27/570042627.db2.gz	CBFSPFZKZDRLMV-WDJPJFJCSA-N	1	2	453.495	3.630	50	5		JHBALO
O=C(C[N@H+]1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1	ZINC000229943950	570042629	/nfs/dbraw/zinc/04/26/29/570042629.db2.gz	CBFSPFZKZDRLMV-WDJPJFJCSA-N	1	2	453.495	3.630	50	5		JHBALO
CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000096317951	130063245	/nfs/dbraw/zinc/06/32/45/130063245.db2.gz	NAFIKCJSOPOWDA-UHFFFAOYSA-N	1	2	454.575	3.540	50	5		JHBALO
O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000016237783	527511826	/nfs/dbraw/zinc/51/18/26/527511826.db2.gz	PDQIAAWKXYVEIZ-UHFFFAOYSA-N	1	2	452.492	3.633	50	5		JHBALO
O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000016237783	527511833	/nfs/dbraw/zinc/51/18/33/527511833.db2.gz	PDQIAAWKXYVEIZ-UHFFFAOYSA-N	1	2	452.492	3.633	50	5		JHBALO
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1	ZINC000009631499	555460399	/nfs/dbraw/zinc/46/03/99/555460399.db2.gz	YAAXKIGWCZLTQL-UHFFFAOYSA-N	1	2	481.509	3.667	50	5		JHBALO
Cc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-]	ZINC000020034536	555609131	/nfs/dbraw/zinc/60/91/31/555609131.db2.gz	CUJCZHIBCKHGAM-UHFFFAOYSA-N	1	2	451.548	3.999	50	5		JHBALO
O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc([N+](=O)[O-])c1	ZINC000015936397	556074121	/nfs/dbraw/zinc/07/41/21/556074121.db2.gz	YEHNSDDXPQAJTI-UHFFFAOYSA-N	1	2	471.473	3.951	50	5		JHBALO
COc1ccc(Br)cc1C[N@H+](C)[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC	ZINC000008685442	562952449	/nfs/dbraw/zinc/95/24/49/562952449.db2.gz	RBEWXWMKIUELTH-LBPRGKRZSA-N	1	2	452.305	3.834	50	5		JHBALO
COc1ccc(Br)cc1C[N@@H+](C)[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC	ZINC000008685442	562952450	/nfs/dbraw/zinc/95/24/50/562952450.db2.gz	RBEWXWMKIUELTH-LBPRGKRZSA-N	1	2	452.305	3.834	50	5		JHBALO
Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCCCC4)nc(N(C)C(C)C)c3C2)cc1[N+](=O)[O-]	ZINC000034756385	569656475	/nfs/dbraw/zinc/65/64/75/569656475.db2.gz	JPMCKNTVVAZISD-UHFFFAOYSA-N	1	2	452.559	3.727	50	5		JHBALO
COc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1	ZINC000035887632	569721054	/nfs/dbraw/zinc/72/10/54/569721054.db2.gz	CXWIZRAMEVVAAM-UHFFFAOYSA-N	1	2	461.522	3.563	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21	ZINC000102667005	569815283	/nfs/dbraw/zinc/81/52/83/569815283.db2.gz	WFAKJLUYOGNQNN-ROHNOIKCSA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21	ZINC000102667005	569815285	/nfs/dbraw/zinc/81/52/85/569815285.db2.gz	WFAKJLUYOGNQNN-ROHNOIKCSA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(C[C@@H](CCc1ccccc1)c1c[nH]c2ccc([N+](=O)[O-])cc21)NCC[NH+]1CCOCC1	ZINC000096278518	130020558	/nfs/dbraw/zinc/02/05/58/130020558.db2.gz	PAIOYYJDDMPGMD-HXUWFJFHSA-N	1	2	450.539	3.631	50	5		JHBALO
COc1ccc(Cl)cc1C[NH+]1CCN(c2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])CC1	ZINC000020740736	524205566	/nfs/dbraw/zinc/20/55/66/524205566.db2.gz	AKEAMOQYLUBROD-UHFFFAOYSA-N	1	2	472.929	3.623	50	5		JHBALO
Cc1ccc(OCc2cccc(C3N=NC(=S)N3CCC[NH+]3CCOCC3)c2)c([N+](=O)[O-])c1	ZINC000002793682	554349469	/nfs/dbraw/zinc/34/94/69/554349469.db2.gz	WZIBCBWSCTZQFL-UHFFFAOYSA-N	1	2	469.567	3.752	50	5		JHBALO
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CC[NH+](Cc2csc3ccccc23)CC1	ZINC000029965564	556360986	/nfs/dbraw/zinc/36/09/86/556360986.db2.gz	FCVCHBMXULXDSO-UHFFFAOYSA-N	1	2	451.957	3.969	50	5		JHBALO
Cc1cc(C[NH+]2CCN(c3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[N+](=O)[O-])CC2)on1	ZINC000057292148	569596031	/nfs/dbraw/zinc/59/60/31/569596031.db2.gz	UQTLLEIDAMELCG-UHFFFAOYSA-N	1	2	485.566	3.631	50	5		JHBALO
COc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1	ZINC000036311542	569759461	/nfs/dbraw/zinc/75/94/61/569759461.db2.gz	NPLXIEUPYDYHHK-XMMPIXPASA-N	1	2	480.565	3.867	50	5		JHBALO
Cc1cn2c(C[NH+]3CCN(C(=O)NC(C)(C)C)CC3)c(-c3cccc([N+](=O)[O-])c3)nc2s1	ZINC000037400542	569788150	/nfs/dbraw/zinc/78/81/50/569788150.db2.gz	XEXLIOUTMQFPBS-UHFFFAOYSA-N	1	2	456.572	3.905	50	5		JHBALO
CSc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1	ZINC000057517286	195349738	/nfs/dbraw/zinc/34/97/38/195349738.db2.gz	HWLFJBGXMZQVBD-UHFFFAOYSA-N	1	2	465.579	3.646	50	5		JHBALO
Cc1ccc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-]	ZINC000057727951	195358679	/nfs/dbraw/zinc/35/86/79/195358679.db2.gz	DENLEKOFJAVKQX-UHFFFAOYSA-N	1	2	457.474	3.819	50	5		JHBALO
Cc1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-]	ZINC000057727951	195358683	/nfs/dbraw/zinc/35/86/83/195358683.db2.gz	DENLEKOFJAVKQX-UHFFFAOYSA-N	1	2	457.474	3.819	50	5		JHBALO
O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	ZINC000014078942	555681094	/nfs/dbraw/zinc/68/10/94/555681094.db2.gz	ZDMPXQFESVZNME-UHFFFAOYSA-N	1	2	481.534	3.713	50	5		JHBALO
COc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1	ZINC000022997608	555997381	/nfs/dbraw/zinc/99/73/81/555997381.db2.gz	YRXHWXPKOTXKFE-UHFFFAOYSA-N	1	2	456.524	3.582	50	5		JHBALO
O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)Nc1ccc(OC(F)(F)F)cc1	ZINC000012564393	556060134	/nfs/dbraw/zinc/06/01/34/556060134.db2.gz	GXQSLFCSZCCOBQ-UHFFFAOYSA-N	1	2	475.427	3.802	50	5		JHBALO
Cc1cc(=O)c(C(=O)N2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)nn1-c1ccccc1[N+](=O)[O-]	ZINC000012785310	556112645	/nfs/dbraw/zinc/11/26/45/556112645.db2.gz	PVOZUPIQHMDCFH-UHFFFAOYSA-N	1	2	475.549	3.531	50	5		JHBALO
C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)Nc1cc2c(cc1Br)OCCO2	ZINC000024780584	556155541	/nfs/dbraw/zinc/15/55/41/556155541.db2.gz	GMFRFQMLWNMAOI-GFCCVEGCSA-N	1	2	450.289	3.760	50	5		JHBALO
C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)Nc1cc2c(cc1Br)OCCO2	ZINC000024780584	556155546	/nfs/dbraw/zinc/15/55/46/556155546.db2.gz	GMFRFQMLWNMAOI-GFCCVEGCSA-N	1	2	450.289	3.760	50	5		JHBALO
Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1	ZINC000032935598	556550905	/nfs/dbraw/zinc/55/09/05/556550905.db2.gz	SPDHENCJFTVAAA-UHFFFAOYSA-N	1	2	479.971	3.586	50	5		JHBALO
COc1cccc(C(=O)N2CC[NH+](Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4sccn34)CC2)c1	ZINC000035893163	569722715	/nfs/dbraw/zinc/72/27/15/569722715.db2.gz	LROAFAHYIGPZBB-UHFFFAOYSA-N	1	2	477.546	3.938	50	5		JHBALO
Cc1cccc(CNC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1	ZINC000036255204	569758751	/nfs/dbraw/zinc/75/87/51/569758751.db2.gz	YUEFGEPCFNUCMO-XMMPIXPASA-N	1	2	464.566	3.536	50	5		JHBALO
O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1	ZINC000102269788	569811762	/nfs/dbraw/zinc/81/17/62/569811762.db2.gz	YBXUBSUHCXCHOA-DEOSSOPVSA-N	1	2	472.501	3.841	50	5		JHBALO
COC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2csc(-c3ccc(F)cc3)n2)CC1	ZINC000040139238	569817569	/nfs/dbraw/zinc/81/75/69/569817569.db2.gz	UTDYDHLZJQWBSW-UHFFFAOYSA-N	1	2	456.499	3.966	50	5		JHBALO
C[C@H]1CCCN(S(=O)(=O)c2ccc(N[C@H](C[NH+]3CCOCC3)c3ccccc3)c([N+](=O)[O-])c2)C1	ZINC000104104762	569840928	/nfs/dbraw/zinc/84/09/28/569840928.db2.gz	PUROQCBPVVYMFW-WMZHIEFXSA-N	1	2	488.610	3.501	50	5		JHBALO
C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000012595839	195043519	/nfs/dbraw/zinc/04/35/19/195043519.db2.gz	UGJSJVVFBGYPEF-HNNXBMFYSA-N	1	2	471.464	3.894	50	5		JHBALO
COc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000057466695	195342383	/nfs/dbraw/zinc/34/23/83/195342383.db2.gz	XOBYPBPOPIUVJI-HNNXBMFYSA-N	1	2	469.929	3.954	50	5		JHBALO
O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1	ZINC000096275165	130009745	/nfs/dbraw/zinc/00/97/45/130009745.db2.gz	JHLZKWGGJPSVOZ-IBGZPJMESA-N	1	2	456.930	3.700	50	5		JHBALO
Cc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000036311452	525215764	/nfs/dbraw/zinc/21/57/64/525215764.db2.gz	OJLBKNWIKCSYDW-QHCPKHFHSA-N	1	2	450.539	3.859	50	5		JHBALO
C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1	ZINC000016047115	526078529	/nfs/dbraw/zinc/07/85/29/526078529.db2.gz	HXFNQDYKTFQQHQ-SFHVURJKSA-N	1	2	450.495	3.848	50	5		JHBALO
C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1	ZINC000016047115	526078539	/nfs/dbraw/zinc/07/85/39/526078539.db2.gz	HXFNQDYKTFQQHQ-SFHVURJKSA-N	1	2	450.495	3.848	50	5		JHBALO
O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1	ZINC000021817109	527019461	/nfs/dbraw/zinc/01/94/61/527019461.db2.gz	YBXUBSUHCXCHOA-XMMPIXPASA-N	1	2	472.501	3.841	50	5		JHBALO
C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12	ZINC000013592099	555526844	/nfs/dbraw/zinc/52/68/44/555526844.db2.gz	PFPUIGUNWPTKRQ-KXVHNFKESA-N	1	2	471.469	3.699	50	5		JHBALO
C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12	ZINC000013592099	555526846	/nfs/dbraw/zinc/52/68/46/555526846.db2.gz	PFPUIGUNWPTKRQ-KXVHNFKESA-N	1	2	471.469	3.699	50	5		JHBALO
Cn1cc[nH+]c1[C@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000012583081	556080484	/nfs/dbraw/zinc/08/04/84/556080484.db2.gz	OACUZCDLDNJOHK-LJQANCHMSA-N	1	2	461.519	3.746	50	5		JHBALO
O=C(CCSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-]	ZINC000032903223	556529830	/nfs/dbraw/zinc/52/98/30/556529830.db2.gz	MADJLNOPCAWWHE-UHFFFAOYSA-N	1	2	452.540	3.892	50	5		JHBALO
O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1	ZINC000019798521	563015323	/nfs/dbraw/zinc/01/53/23/563015323.db2.gz	NRHWFMIZVWHIKX-UHFFFAOYSA-N	1	2	470.921	3.665	50	5		JHBALO
O=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1	ZINC000062592022	569612656	/nfs/dbraw/zinc/61/26/56/569612656.db2.gz	KDYNMYNQVLAZDH-UHFFFAOYSA-N	1	2	475.431	3.544	50	5		JHBALO
COc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1	ZINC000036311499	569759445	/nfs/dbraw/zinc/75/94/45/569759445.db2.gz	JYWJLQIEKXRVOQ-HSZRJFAPSA-N	1	2	466.538	3.559	50	5		JHBALO
C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000247962413	570071685	/nfs/dbraw/zinc/07/16/85/570071685.db2.gz	FXYCRPALNXTOED-RFLWCCGPSA-N	1	2	455.470	3.733	50	5		JHBALO
C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12	ZINC000247962413	570071687	/nfs/dbraw/zinc/07/16/87/570071687.db2.gz	FXYCRPALNXTOED-RFLWCCGPSA-N	1	2	455.470	3.733	50	5		JHBALO
CC[N@H+](CCCNC(=O)CCCc1nnc2n3nc(C)nc3c3ccccc3n12)c1cccc(C)c1	ZINC000009860217	195000353	/nfs/dbraw/zinc/00/03/53/195000353.db2.gz	JGPNHUYQTIPVLL-UHFFFAOYSA-N	1	2	484.608	3.898	50	5		JHBALO
CC[N@@H+](CCCNC(=O)CCCc1nnc2n3nc(C)nc3c3ccccc3n12)c1cccc(C)c1	ZINC000009860217	195000355	/nfs/dbraw/zinc/00/03/55/195000355.db2.gz	JGPNHUYQTIPVLL-UHFFFAOYSA-N	1	2	484.608	3.898	50	5		JHBALO
O=C(NCC[NH+]1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000020664082	195197520	/nfs/dbraw/zinc/19/75/20/195197520.db2.gz	PUPMQCJJQUVUSG-UHFFFAOYSA-N	1	2	466.357	3.571	50	5		JHBALO
C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000057580690	195351215	/nfs/dbraw/zinc/35/12/15/195351215.db2.gz	WYAPVOFSVBLNJU-DLBZAZTESA-N	1	2	451.502	3.670	50	5		JHBALO
C[C@H](c1ccc(F)cc1)N(C)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000057611563	195353616	/nfs/dbraw/zinc/35/36/16/195353616.db2.gz	WBFUYIJFZYTPGH-QGZVFWFLSA-N	1	2	451.502	3.624	50	5		JHBALO
CCc1cccc2c([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccccc3[N+](=O)[O-])c[nH]c21	ZINC000096276792	130015428	/nfs/dbraw/zinc/01/54/28/130015428.db2.gz	DSOACWBOAVUIJF-OAQYLSRUSA-N	1	2	450.539	3.609	50	5		JHBALO
CCNC(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(CC)c2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000096317960	535791464	/nfs/dbraw/zinc/79/14/64/535791464.db2.gz	GYOFJVXGLDVXIK-QGZVFWFLSA-N	1	2	454.575	3.903	50	5		JHBALO
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NCCc3cn4ccccc4[nH+]3)c([N+](=O)[O-])c2)C1	ZINC000023618051	556080376	/nfs/dbraw/zinc/08/03/76/556080376.db2.gz	GLGNFULNBVNSSG-IAGOWNOFSA-N	1	2	457.556	3.564	50	5		JHBALO
O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1cccc([N+](=O)[O-])c1	ZINC000020614592	195186567	/nfs/dbraw/zinc/18/65/67/195186567.db2.gz	YMLUATBDJWLNAS-HSZRJFAPSA-N	1	2	492.507	3.756	50	5		JHBALO
O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1cccc([N+](=O)[O-])c1	ZINC000020614591	195186617	/nfs/dbraw/zinc/18/66/17/195186617.db2.gz	YMLUATBDJWLNAS-QHCPKHFHSA-N	1	2	492.507	3.756	50	5		JHBALO
C[C@@H](c1nnc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1)[NH+](C)C	ZINC000002663335	554276516	/nfs/dbraw/zinc/27/65/16/554276516.db2.gz	RALGUNYLJVZFLJ-LBPRGKRZSA-N	1	2	462.482	3.807	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12	ZINC000008995170	554855647	/nfs/dbraw/zinc/85/56/47/554855647.db2.gz	WFAKJLUYOGNQNN-RCTAOEEJSA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12	ZINC000008995170	554855651	/nfs/dbraw/zinc/85/56/51/554855651.db2.gz	WFAKJLUYOGNQNN-RCTAOEEJSA-N	1	2	479.492	3.989	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]21	ZINC000013607365	555531264	/nfs/dbraw/zinc/53/12/64/555531264.db2.gz	IAXLBQNFSIAZQD-IPVQETTRSA-N	1	2	484.512	3.907	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]21	ZINC000013607365	555531268	/nfs/dbraw/zinc/53/12/68/555531268.db2.gz	IAXLBQNFSIAZQD-IPVQETTRSA-N	1	2	484.512	3.907	50	5		JHBALO
O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc([N+](=O)[O-])c1	ZINC000022851439	555957602	/nfs/dbraw/zinc/95/76/02/555957602.db2.gz	OUTAEZNOMIEVOT-HSZRJFAPSA-N	1	2	492.507	3.756	50	5		JHBALO
O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1	ZINC000012376421	555964162	/nfs/dbraw/zinc/96/41/62/555964162.db2.gz	WYVPGBWGXUCNQV-UHFFFAOYSA-N	1	2	453.520	3.894	50	5		JHBALO
Cn1cc[nH+]c1[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000012583072	556080451	/nfs/dbraw/zinc/08/04/51/556080451.db2.gz	OACUZCDLDNJOHK-IBGZPJMESA-N	1	2	461.519	3.746	50	5		JHBALO
C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000043994074	569838671	/nfs/dbraw/zinc/83/86/71/569838671.db2.gz	FXYCRPALNXTOED-VANUSSGQSA-N	1	2	455.470	3.733	50	5		JHBALO
C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000043994074	569838672	/nfs/dbraw/zinc/83/86/72/569838672.db2.gz	FXYCRPALNXTOED-VANUSSGQSA-N	1	2	455.470	3.733	50	5		JHBALO
O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1	ZINC000096275164	130009756	/nfs/dbraw/zinc/00/97/56/130009756.db2.gz	JHLZKWGGJPSVOZ-LJQANCHMSA-N	1	2	456.930	3.700	50	5		JHBALO
O=C(Nc1cccc(C[NH+]2CCOCC2)c1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1	ZINC000022537768	527338190	/nfs/dbraw/zinc/33/81/90/527338190.db2.gz	SDGWNMAYODYIHY-UHFFFAOYSA-N	1	2	455.902	3.578	50	5		JHBALO
C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1	ZINC000023181959	556028393	/nfs/dbraw/zinc/02/83/93/556028393.db2.gz	WBCNNCQGMFGFOQ-JPYJTQIMSA-N	1	2	486.619	3.887	50	5		JHBALO
COc1ccccc1[C@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1[nH+]ccn1C	ZINC000012550718	556032123	/nfs/dbraw/zinc/03/21/23/556032123.db2.gz	VKJRIRHYWLBIBA-KRWDZBQOSA-N	1	2	470.429	3.832	50	5		JHBALO
O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000015882024	556054817	/nfs/dbraw/zinc/05/48/17/556054817.db2.gz	NTQCGOSWWHDPEQ-QHCPKHFHSA-N	1	2	492.507	3.756	50	5		JHBALO
O=C(CC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1C(=O)c1ccccc1	ZINC000024830810	556157772	/nfs/dbraw/zinc/15/77/72/556157772.db2.gz	UBOPEIXCECCFLK-UHFFFAOYSA-N	1	2	458.518	3.977	50	5		JHBALO
COc1ccccc1[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1[nH+]ccn1C	ZINC000017591353	556262365	/nfs/dbraw/zinc/26/23/65/556262365.db2.gz	SWBGAHVNUPSNSN-HXUWFJFHSA-N	1	2	473.555	3.615	50	5		JHBALO
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CC[NH+]([C@@H](C)c2nc3ccccc3s2)CC1	ZINC000026887506	556265162	/nfs/dbraw/zinc/26/51/62/556265162.db2.gz	YGTSUAKMYYDKCD-CVEARBPZSA-N	1	2	469.567	3.919	50	5		JHBALO
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CC[NH+]([C@H](C)c2nc3ccccc3s2)CC1	ZINC000026887514	556265190	/nfs/dbraw/zinc/26/51/90/556265190.db2.gz	YGTSUAKMYYDKCD-HZPDHXFCSA-N	1	2	469.567	3.919	50	5		JHBALO
CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1	ZINC000057364287	569599322	/nfs/dbraw/zinc/59/93/22/569599322.db2.gz	BYATTWGNNKFKJC-UHFFFAOYSA-N	1	2	466.991	3.601	50	5		JHBALO
C[C@H](C(=O)NC1CC1)[NH+]1CCN(c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2[N+](=O)[O-])CC1	ZINC000062281974	569610582	/nfs/dbraw/zinc/61/05/82/569610582.db2.gz	OJDJRKSSAJJXJR-GOSISDBHSA-N	1	2	487.560	3.789	50	5		JHBALO
O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)nc1	ZINC000034681521	569643321	/nfs/dbraw/zinc/64/33/21/569643321.db2.gz	WBVVXPKJGNSDNN-UHFFFAOYSA-N	1	2	481.940	3.983	50	5		JHBALO
Cc1[nH+]c(-c2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C(C)C	ZINC000035807596	569711660	/nfs/dbraw/zinc/71/16/60/569711660.db2.gz	VZMDGTAPRHKKPV-UHFFFAOYSA-N	1	2	481.578	3.995	50	5		JHBALO
Cc1cccc(CNC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1	ZINC000036255207	569758799	/nfs/dbraw/zinc/75/87/99/569758799.db2.gz	YUEFGEPCFNUCMO-DEOSSOPVSA-N	1	2	464.566	3.536	50	5		JHBALO
Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3cccc(F)c3)C3CCCC3)CC2)cc1[N+](=O)[O-]	ZINC000036311890	569759710	/nfs/dbraw/zinc/75/97/10/569759710.db2.gz	WJVYBHPCVHIJEF-QHCPKHFHSA-N	1	2	468.529	3.998	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C	ZINC000229805813	570041305	/nfs/dbraw/zinc/04/13/05/570041305.db2.gz	AFPXBVCNGJEGMX-AMZDPNTKSA-N	1	2	457.486	3.979	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C	ZINC000229805813	570041306	/nfs/dbraw/zinc/04/13/06/570041306.db2.gz	AFPXBVCNGJEGMX-AMZDPNTKSA-N	1	2	457.486	3.979	50	5		JHBALO
Cc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000036311451	525197381	/nfs/dbraw/zinc/19/73/81/525197381.db2.gz	OJLBKNWIKCSYDW-HSZRJFAPSA-N	1	2	450.539	3.859	50	5		JHBALO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000019810397	526087761	/nfs/dbraw/zinc/08/77/61/526087761.db2.gz	FQVBHLJKWUMVLK-UHFFFAOYSA-N	1	2	451.548	3.999	50	5		JHBALO
CCOC(=O)c1ccc(-n2c(C[NH+]3CCC(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1	ZINC000020155031	555675028	/nfs/dbraw/zinc/67/50/28/555675028.db2.gz	LHUJHFNDAAYFLS-UHFFFAOYSA-N	1	2	450.495	3.703	50	5		JHBALO
C[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1	ZINC000022041650	555865904	/nfs/dbraw/zinc/86/59/04/555865904.db2.gz	CUPOUZSVBQUXOF-QGZVFWFLSA-N	1	2	454.552	3.880	50	5		JHBALO
COc1cccc([C@@H](Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)c1	ZINC000012550452	556031422	/nfs/dbraw/zinc/03/14/22/556031422.db2.gz	PZYDTBFGQJMHIS-QGZVFWFLSA-N	1	2	470.429	3.832	50	5		JHBALO
C[C@@H](C(=O)NC1CC1)[NH+]1CCN(c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2[N+](=O)[O-])CC1	ZINC000062281970	569610591	/nfs/dbraw/zinc/61/05/91/569610591.db2.gz	OJDJRKSSAJJXJR-SFHVURJKSA-N	1	2	487.560	3.789	50	5		JHBALO
C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000034719850	569652312	/nfs/dbraw/zinc/65/23/12/569652312.db2.gz	FXYCRPALNXTOED-BQQUOAEZSA-N	1	2	455.470	3.733	50	5		JHBALO
C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12	ZINC000034719850	569652314	/nfs/dbraw/zinc/65/23/14/569652314.db2.gz	FXYCRPALNXTOED-BQQUOAEZSA-N	1	2	455.470	3.733	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C	ZINC000035808765	569712083	/nfs/dbraw/zinc/71/20/83/569712083.db2.gz	AFPXBVCNGJEGMX-VAPDBKPJSA-N	1	2	457.486	3.979	50	5		JHBALO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C	ZINC000035808765	569712084	/nfs/dbraw/zinc/71/20/84/569712084.db2.gz	AFPXBVCNGJEGMX-VAPDBKPJSA-N	1	2	457.486	3.979	50	5		JHBALO
CC[N@@H+]1CCc2c(sc3nc(C)nc(N4CCN(C(=O)c5ccc(C)c([N+](=O)[O-])c5)CC4)c32)C1	ZINC000035888283	569721260	/nfs/dbraw/zinc/72/12/60/569721260.db2.gz	JFNRKFYQCYKDEQ-UHFFFAOYSA-N	1	2	480.594	3.557	50	5		JHBALO
CC[N@H+]1CCc2c(sc3nc(C)nc(N4CCN(C(=O)c5ccc(C)c([N+](=O)[O-])c5)CC4)c32)C1	ZINC000035888283	569721261	/nfs/dbraw/zinc/72/12/61/569721261.db2.gz	JFNRKFYQCYKDEQ-UHFFFAOYSA-N	1	2	480.594	3.557	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12	ZINC000103544156	569836087	/nfs/dbraw/zinc/83/60/87/569836087.db2.gz	WFAKJLUYOGNQNN-VPBXCIAMSA-N	1	2	479.492	3.989	50	5		JHBALO
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12	ZINC000103544156	569836088	/nfs/dbraw/zinc/83/60/88/569836088.db2.gz	WFAKJLUYOGNQNN-VPBXCIAMSA-N	1	2	479.492	3.989	50	5		JHBALO