smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731401	554315516	/nfs/dbraw/zinc/31/55/16/554315516.db2.gz	IOZJGYASIOKETR-LLVKDONJSA-N	0	2	462.898	4.341	50	5		JIBALN
COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000015979289	556098584	/nfs/dbraw/zinc/09/85/84/556098584.db2.gz	CRPQMBMYEADFBW-UHFFFAOYSA-N	0	2	465.491	4.399	50	5		JIBALN
O=C1C2=C(c3ccc(Br)cc3)NN(c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000101070633	569781278	/nfs/dbraw/zinc/78/12/78/569781278.db2.gz	GCJGOOWWYFJDCR-PZJWPPBQSA-N	0	2	491.301	4.140	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccccc2)cc1	ZINC000009895434	195016861	/nfs/dbraw/zinc/01/68/61/195016861.db2.gz	NJFQUYNCYTXLNN-JOCHJYFZSA-N	0	2	481.530	4.382	50	5		JIBALN
Cc1cc([N+](=O)[O-])nn1[C@H](C)c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1	ZINC000002730761	554314975	/nfs/dbraw/zinc/31/49/75/554314975.db2.gz	KQEQTBUJOYOSOJ-LLVKDONJSA-N	0	2	462.898	4.341	50	5		JIBALN
O=C1C2=C(c3ccc(Br)cc3)NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000100871336	569772977	/nfs/dbraw/zinc/77/29/77/569772977.db2.gz	GCJGOOWWYFJDCR-CTNGQTDRSA-N	0	2	491.301	4.140	50	5		JIBALN
O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc([N+](=O)[O-])cc1Cl	ZINC000002741289	194165273	/nfs/dbraw/zinc/16/52/73/194165273.db2.gz	JDJKQKOMPYAYJC-UHFFFAOYSA-N	0	2	483.893	4.245	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCc2ccc(Cl)cc2)c1	ZINC000002618128	554242504	/nfs/dbraw/zinc/24/25/04/554242504.db2.gz	VKAPMCNZEANXLQ-UHFFFAOYSA-N	0	2	489.937	4.030	50	5		JIBALN
O=[N+]([O-])c1nn(CCc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cc1Cl	ZINC000002731427	554315567	/nfs/dbraw/zinc/31/55/67/554315567.db2.gz	ABWGKHVOYFBEFV-UHFFFAOYSA-N	0	2	483.316	4.320	50	5		JIBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)[nH]1	ZINC000009295489	555071702	/nfs/dbraw/zinc/07/17/02/555071702.db2.gz	ZHXQKKSSPPXDNG-SOFGYWHQSA-N	0	2	457.273	4.452	50	5		JIBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	ZINC000009662891	555370060	/nfs/dbraw/zinc/37/00/60/555370060.db2.gz	VBVCLMUNACUDAZ-UHFFFAOYSA-N	0	2	487.563	4.095	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2Cc2ccccc2)cc1	ZINC000012585346	556083037	/nfs/dbraw/zinc/08/30/37/556083037.db2.gz	YQWUJINORJDFTL-FQEVSTJZSA-N	0	2	495.557	4.252	50	5		JIBALN
Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ncc([N+](=O)[O-])s3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000024193021	556126380	/nfs/dbraw/zinc/12/63/80/556126380.db2.gz	UHSJZORUAAFFQY-MRXNPFEDSA-N	0	2	491.934	4.345	50	5		JIBALN
Cc1nc(Nc2ccccc2[N+](=O)[O-])sc1C(=O)CC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2	ZINC000102263201	569811652	/nfs/dbraw/zinc/81/16/52/569811652.db2.gz	GUFJHPPFQARWIJ-UHFFFAOYSA-N	0	2	482.562	4.330	50	5		JIBALN
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc([N+](=O)[O-])c2)CC(=O)O4)cc1O	ZINC000217659024	569880923	/nfs/dbraw/zinc/88/09/23/569880923.db2.gz	UJRKJUVDSDZYQG-OAHLLOKOSA-N	0	2	475.409	4.229	50	5	biogenic	JIBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1	ZINC000002987934	194195714	/nfs/dbraw/zinc/19/57/14/194195714.db2.gz	GVZNJOIHXJRDCL-UHFFFAOYSA-N	0	2	483.527	4.350	50	5		JIBALN
O=[N+]([O-])c1cnn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)c1	ZINC000002731014	554315183	/nfs/dbraw/zinc/31/51/83/554315183.db2.gz	KXVRPQZHYXVCEU-UHFFFAOYSA-N	0	2	465.326	4.181	50	5		JIBALN
COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1	ZINC000012311649	555949950	/nfs/dbraw/zinc/94/99/50/555949950.db2.gz	NEHJMKHRJDQSIT-UHFFFAOYSA-N	0	2	481.490	4.100	50	5		JIBALN
COc1ccc(NC(=O)c2ccccc2Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000100314822	569757282	/nfs/dbraw/zinc/75/72/82/569757282.db2.gz	JLUWVLDMFASBQL-UHFFFAOYSA-N	0	2	453.367	4.416	50	5		JIBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc2cc([N+](=O)[O-])ccc2s1	ZINC000001747981	194133943	/nfs/dbraw/zinc/13/39/43/194133943.db2.gz	LEPSLPGDEXWFPF-UHFFFAOYSA-N	0	2	460.518	4.319	50	5		JIBALN
O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1	ZINC000008915564	526838606	/nfs/dbraw/zinc/83/86/06/526838606.db2.gz	MSGHTQFMJZREGQ-FCEWJHQRSA-N	0	2	481.408	4.020	50	5		JIBALN
C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)c1ccccc1	ZINC000245232224	570056858	/nfs/dbraw/zinc/05/68/58/570056858.db2.gz	RADGSAFFTXGRGW-HKQJZWTQSA-N	0	2	457.482	4.400	50	5		JIBALN
C[C@]1(O)CC(=O)C(=C(O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)c1ccccc1	ZINC000245232224	570056859	/nfs/dbraw/zinc/05/68/59/570056859.db2.gz	RADGSAFFTXGRGW-HKQJZWTQSA-N	0	2	457.482	4.400	50	5		JIBALN
Cc1cc([N+](=O)[O-])nn1C[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1	ZINC000002732686	554316642	/nfs/dbraw/zinc/31/66/42/554316642.db2.gz	BFGIFBSYLZTFQF-LBPRGKRZSA-N	0	2	458.935	4.397	50	5		JIBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	ZINC000002836205	554369761	/nfs/dbraw/zinc/36/97/61/554369761.db2.gz	FSUFEFZOMSTABY-UHFFFAOYSA-N	0	2	472.548	4.303	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2Cc2ccccc2)cc1	ZINC000012585342	556083071	/nfs/dbraw/zinc/08/30/71/556083071.db2.gz	YQWUJINORJDFTL-HXUWFJFHSA-N	0	2	495.557	4.252	50	5		JIBALN
Cc1c([N+](=O)[O-])cnn1CCc1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1	ZINC000002730800	554314934	/nfs/dbraw/zinc/31/49/34/554314934.db2.gz	HLXDEHFOUSJJSB-UHFFFAOYSA-N	0	2	479.353	4.489	50	5		JIBALN
C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)c1ccccc1	ZINC000222206766	569883907	/nfs/dbraw/zinc/88/39/07/569883907.db2.gz	YMFYMSAIWAKZOE-MZLPPYGWSA-N	0	2	457.482	4.400	50	5		JIBALN
C[C@]1(O)CC(=O)C(=C(O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)c1ccccc1	ZINC000222206766	569883908	/nfs/dbraw/zinc/88/39/08/569883908.db2.gz	YMFYMSAIWAKZOE-MZLPPYGWSA-N	0	2	457.482	4.400	50	5		JIBALN
Cc1nn(CCc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002731546	554315911	/nfs/dbraw/zinc/31/59/11/554315911.db2.gz	YELAQGZMGHXTKI-UHFFFAOYSA-N	0	2	476.925	4.283	50	5		JIBALN
CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101494733	569799858	/nfs/dbraw/zinc/79/98/58/569799858.db2.gz	GBNVHYOIHDFOEC-IBGZPJMESA-N	0	2	466.519	4.308	50	5		JIBALN
CCCCn1c(=O)[nH]c(=O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c1O	ZINC000101494733	569799859	/nfs/dbraw/zinc/79/98/59/569799859.db2.gz	GBNVHYOIHDFOEC-IBGZPJMESA-N	0	2	466.519	4.308	50	5		JIBALN
C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)c1ccccc1	ZINC000230435201	570046514	/nfs/dbraw/zinc/04/65/14/570046514.db2.gz	RADGSAFFTXGRGW-MZLPPYGWSA-N	0	2	457.482	4.400	50	5		JIBALN
C[C@]1(O)CC(=O)C(=C(O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)c1ccccc1	ZINC000230435201	570046517	/nfs/dbraw/zinc/04/65/17/570046517.db2.gz	RADGSAFFTXGRGW-MZLPPYGWSA-N	0	2	457.482	4.400	50	5		JIBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cc2)s1	ZINC000001747985	194133763	/nfs/dbraw/zinc/13/37/63/194133763.db2.gz	YSOCAPAPPIQECE-UHFFFAOYSA-N	0	2	489.560	4.277	50	5		JIBALN
O=C1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H](c2cccs2)N1c1cccc(C(F)(F)F)c1	ZINC000002475734	554225196	/nfs/dbraw/zinc/22/51/96/554225196.db2.gz	SYMQLEWRCNPRMF-ROUUACIJSA-N	0	2	487.415	4.428	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)C2CC2)cc1	ZINC000012605014	195050302	/nfs/dbraw/zinc/05/03/02/195050302.db2.gz	GOIJJJGCDKDPNH-UHFFFAOYSA-N	0	2	481.530	4.209	50	5		JIBALN
CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O	ZINC000012750218	195105301	/nfs/dbraw/zinc/10/53/01/195105301.db2.gz	ZCNPWIOOBMJKKW-LJQANCHMSA-N	0	2	487.559	4.312	50	5		JIBALN
COc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl	ZINC000033470817	525766476	/nfs/dbraw/zinc/76/64/76/525766476.db2.gz	OEUGFOJYKRAJSP-SOFGYWHQSA-N	0	2	464.261	4.449	50	5		JIBALN
CCOc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1	ZINC000002475678	554225185	/nfs/dbraw/zinc/22/51/85/554225185.db2.gz	WXIFSHFMVZTHFO-DHIUTWEWSA-N	0	2	489.459	4.194	50	5		JIBALN
Cc1cc([N+](=O)[O-])nn1C[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1	ZINC000002732685	554316647	/nfs/dbraw/zinc/31/66/47/554316647.db2.gz	BFGIFBSYLZTFQF-GFCCVEGCSA-N	0	2	458.935	4.397	50	5		JIBALN
O=C1C2=C(c3ccc(Br)cc3)NN(c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000101070631	569781229	/nfs/dbraw/zinc/78/12/29/569781229.db2.gz	GCJGOOWWYFJDCR-TZIWHRDSSA-N	0	2	491.301	4.140	50	5		JIBALN
Cc1ccc(S(=O)(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000138199547	569865736	/nfs/dbraw/zinc/86/57/36/569865736.db2.gz	VHELISWGWCTBCI-UHFFFAOYSA-N	0	2	495.966	4.467	50	5		JIBALN
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)c3cc(Br)ccc3O)cc12	ZINC000000984707	193997409	/nfs/dbraw/zinc/99/74/09/193997409.db2.gz	CYJZPDNSARKMAE-UHFFFAOYSA-N	0	2	453.252	4.336	50	5		JIBALN
CCOc1ccc([C@@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1	ZINC000002475681	554225176	/nfs/dbraw/zinc/22/51/76/554225176.db2.gz	WXIFSHFMVZTHFO-PKTZIBPZSA-N	0	2	489.459	4.194	50	5		JIBALN
O=C(Nc1ccc(S(=O)(=O)Nc2cncs2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000002706885	554295784	/nfs/dbraw/zinc/29/57/84/554295784.db2.gz	UXXYYVCRDDOXJV-UHFFFAOYSA-N	0	2	470.488	4.364	50	5		JIBALN
O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000002742237	554322472	/nfs/dbraw/zinc/32/24/72/554322472.db2.gz	FEGCUFWYHKHIQF-UHFFFAOYSA-N	0	2	483.893	4.245	50	5		JIBALN
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccccc1	ZINC000012564722	556060984	/nfs/dbraw/zinc/06/09/84/556060984.db2.gz	ANCNOXRNDJUZNF-AWEZNQCLSA-N	0	2	488.905	4.477	50	5		JIBALN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1nc(C=Cc2cccs2)n[nH]1	ZINC000012798103	195137386	/nfs/dbraw/zinc/13/73/86/195137386.db2.gz	DZLXQQUTUMKBLM-RMKNXTFCSA-N	0	2	477.593	4.271	50	5		JIBALN
O=[N+]([O-])c1ccn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1	ZINC000002731067	554315201	/nfs/dbraw/zinc/31/52/01/554315201.db2.gz	LVPWHUFYFYRKJQ-UHFFFAOYSA-N	0	2	465.326	4.181	50	5		JIBALN
Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731400	554315599	/nfs/dbraw/zinc/31/55/99/554315599.db2.gz	IOZJGYASIOKETR-NSHDSACASA-N	0	2	462.898	4.341	50	5		JIBALN
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002817236	554363238	/nfs/dbraw/zinc/36/32/38/554363238.db2.gz	VNDWEGNLGIGGDT-UHFFFAOYSA-N	0	2	481.939	4.158	50	5		JIBALN
O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1	ZINC000008837462	554738405	/nfs/dbraw/zinc/73/84/05/554738405.db2.gz	UWVSQOILGFQPOX-UHFFFAOYSA-N	0	2	451.914	4.218	50	5		JIBALN
Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000009707399	555430293	/nfs/dbraw/zinc/43/02/93/555430293.db2.gz	ITLSXBWCPJMIKJ-UHFFFAOYSA-N	0	2	470.894	4.057	50	5		JIBALN
Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ncc([N+](=O)[O-])s3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000024193022	556126415	/nfs/dbraw/zinc/12/64/15/556126415.db2.gz	UHSJZORUAAFFQY-INIZCTEOSA-N	0	2	491.934	4.345	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	ZINC000021631872	525474955	/nfs/dbraw/zinc/47/49/55/525474955.db2.gz	CAUKQTLYXJSLIV-UHFFFAOYSA-N	0	2	461.883	4.310	50	5		JIBALN
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1	ZINC000009562886	555364493	/nfs/dbraw/zinc/36/44/93/555364493.db2.gz	SPJNZTMFNPATRG-UHFFFAOYSA-N	0	2	480.454	4.182	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1	ZINC000009612645	555446130	/nfs/dbraw/zinc/44/61/30/555446130.db2.gz	RYQXCSYOPKVHRV-OAQYLSRUSA-N	0	2	481.530	4.212	50	5		JIBALN
COc1ccccc1CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC	ZINC000025285105	556207237	/nfs/dbraw/zinc/20/72/37/556207237.db2.gz	NIPRQNUQFQJXPE-UHFFFAOYSA-N	0	2	457.508	4.067	50	5		JIBALN
C[NH+](C)c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000012523923	522239274	/nfs/dbraw/zinc/23/92/74/522239274.db2.gz	ZGFGKLHFZVMNAR-UHFFFAOYSA-N	0	2	464.507	4.148	50	5		JIBALN
COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000006142082	524649883	/nfs/dbraw/zinc/64/98/83/524649883.db2.gz	RYYJZPGSLDMPCQ-UHFFFAOYSA-N	0	2	451.464	4.091	50	5		JIBALN
CC[C@@H](c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1	ZINC000002730152	554314697	/nfs/dbraw/zinc/31/46/97/554314697.db2.gz	TUSRQVSHDZIVAZ-HNNXBMFYSA-N	0	2	462.898	4.423	50	5		JIBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1O	ZINC000013142043	555341052	/nfs/dbraw/zinc/34/10/52/555341052.db2.gz	MJOHOGSCUVWOFH-UHFFFAOYSA-N	0	2	497.511	4.055	50	5		JIBALN
CCOc1ccc([C@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1	ZINC000002475679	554225213	/nfs/dbraw/zinc/22/52/13/554225213.db2.gz	WXIFSHFMVZTHFO-GOTSBHOMSA-N	0	2	489.459	4.194	50	5		JIBALN
CCN(c1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)c([N+](=O)[O-])c1	ZINC000009224172	554995587	/nfs/dbraw/zinc/99/55/87/554995587.db2.gz	DEPVGSWTWXZEJO-UHFFFAOYSA-N	0	2	489.575	4.228	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	ZINC000009285214	555059388	/nfs/dbraw/zinc/05/93/88/555059388.db2.gz	VQURIKNBUNXCOS-UHFFFAOYSA-N	0	2	461.883	4.310	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1	ZINC000015100650	555876785	/nfs/dbraw/zinc/87/67/85/555876785.db2.gz	QDPQEHLOFFDVCR-UHFFFAOYSA-N	0	2	499.520	4.348	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1	ZINC000012552313	556035288	/nfs/dbraw/zinc/03/52/88/556035288.db2.gz	TZJFJBYEFISRTD-UHFFFAOYSA-N	0	2	478.486	4.205	50	5		JIBALN
C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)c1ccccc1	ZINC000245232226	570056854	/nfs/dbraw/zinc/05/68/54/570056854.db2.gz	RADGSAFFTXGRGW-TTZMFTMZSA-N	0	2	457.482	4.400	50	5		JIBALN
C[C@]1(O)CC(=O)C(=C(O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)c1ccccc1	ZINC000245232226	570056855	/nfs/dbraw/zinc/05/68/55/570056855.db2.gz	RADGSAFFTXGRGW-TTZMFTMZSA-N	0	2	457.482	4.400	50	5		JIBALN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)ccc1Cl	ZINC000012659840	195079701	/nfs/dbraw/zinc/07/97/01/195079701.db2.gz	ALJFLDMNLZCTIE-UHFFFAOYSA-N	0	2	499.892	4.465	50	5		JIBALN
O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c1)c1ccccc1O	ZINC000033422183	526887368	/nfs/dbraw/zinc/88/73/68/526887368.db2.gz	ZFVVNQCVOMJQPE-UHFFFAOYSA-N	0	2	498.904	4.171	50	5		JIBALN
COc1nn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731059	554315192	/nfs/dbraw/zinc/31/51/92/554315192.db2.gz	WDUDKRYURIIKLQ-UHFFFAOYSA-N	0	2	495.352	4.189	50	5		JIBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)cc1	ZINC000002864400	554390587	/nfs/dbraw/zinc/39/05/87/554390587.db2.gz	RKYYJDQKJJUJRR-UHFFFAOYSA-N	0	2	483.527	4.350	50	5		JIBALN
CCN(c1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000008826136	554715232	/nfs/dbraw/zinc/71/52/32/554715232.db2.gz	DAQLQOWOFZDFQF-UHFFFAOYSA-N	0	2	495.966	4.264	50	5		JIBALN
CSc1nnc2c(n1)O[C@@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2	ZINC000015016346	555857519	/nfs/dbraw/zinc/85/75/19/555857519.db2.gz	SNSZCDSWQHEBIY-HNNXBMFYSA-N	0	2	462.285	4.140	50	5		JIBALN
COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000015979292	556098461	/nfs/dbraw/zinc/09/84/61/556098461.db2.gz	YMDVRCJCPAAZOD-UHFFFAOYSA-N	0	2	465.491	4.399	50	5		JIBALN
O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)Nc1cc([N+](=O)[O-])ccc1O	ZINC000035190124	569677918	/nfs/dbraw/zinc/67/79/18/569677918.db2.gz	ZGVGKUQUZRZEFI-WCSRMQSCSA-N	0	2	468.274	4.282	50	5		JIBALN
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc([N+](=O)[O-])c2)CC(=O)O4)cc1O	ZINC000217659108	569880869	/nfs/dbraw/zinc/88/08/69/569880869.db2.gz	UJRKJUVDSDZYQG-HNNXBMFYSA-N	0	2	475.409	4.229	50	5	biogenic	JIBALN
O=C1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2cccs2)N1c1cccc(C(F)(F)F)c1	ZINC000002475735	554225178	/nfs/dbraw/zinc/22/51/78/554225178.db2.gz	SYMQLEWRCNPRMF-QZTJIDSGSA-N	0	2	487.415	4.428	50	5		JIBALN
Cc1nn(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002730859	554314926	/nfs/dbraw/zinc/31/49/26/554314926.db2.gz	KTBNEBBUECJKMM-UHFFFAOYSA-N	0	2	462.898	4.089	50	5		JIBALN
Cc1nn(Cc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731433	554315610	/nfs/dbraw/zinc/31/56/10/554315610.db2.gz	CXMNPFMGHHZURD-UHFFFAOYSA-N	0	2	465.326	4.295	50	5		JIBALN
O=[N+]([O-])c1cnn(Cc2cccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)c2)c1	ZINC000002732355	554316459	/nfs/dbraw/zinc/31/64/59/554316459.db2.gz	FUWICUIEQZQQOG-UHFFFAOYSA-N	0	2	458.507	4.347	50	5		JIBALN
COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000008739048	554640713	/nfs/dbraw/zinc/64/07/13/554640713.db2.gz	KFPGXSWDOMGULE-UHFFFAOYSA-N	0	2	481.490	4.100	50	5		JIBALN
O=[N+]([O-])c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCCCC2)n1	ZINC000008986190	554849215	/nfs/dbraw/zinc/84/92/15/554849215.db2.gz	COSZAYUSOVYCQY-UHFFFAOYSA-N	0	2	466.342	4.386	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CCC3)c1	ZINC000009378540	555139940	/nfs/dbraw/zinc/13/99/40/555139940.db2.gz	MWMDKFKEKSTATP-UHFFFAOYSA-N	0	2	467.503	4.145	50	5		JIBALN
Cc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4ccccc4O)cn3)c([N+](=O)[O-])c2)c(C)c1	ZINC000013140462	555337358	/nfs/dbraw/zinc/33/73/58/555337358.db2.gz	IMQCMYNSORHOIM-UHFFFAOYSA-N	0	2	492.513	4.135	50	5		JIBALN
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1	ZINC000002730701	554314931	/nfs/dbraw/zinc/31/49/31/554314931.db2.gz	PDDYMBLIMQWSAZ-LLVKDONJSA-N	0	2	462.898	4.227	50	5		JIBALN
O=C1NC(=CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)C(=O)N1Cc1cccc(F)c1	ZINC000096422935	569740446	/nfs/dbraw/zinc/74/04/46/569740446.db2.gz	CRDUREITWHICPS-HMAPJEAMSA-N	0	2	499.458	4.385	50	5		JIBALN
O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)C(=O)N1Cc1cccc(F)c1	ZINC000096422935	569740448	/nfs/dbraw/zinc/74/04/48/569740448.db2.gz	CRDUREITWHICPS-HMAPJEAMSA-N	0	2	499.458	4.385	50	5		JIBALN
C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1	ZINC000239433791	570052391	/nfs/dbraw/zinc/05/23/91/570052391.db2.gz	YMFYMSAIWAKZOE-HKQJZWTQSA-N	0	2	457.482	4.400	50	5		JIBALN
C[C@]1(O)CC(=O)C(=C(O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1	ZINC000239433791	570052392	/nfs/dbraw/zinc/05/23/92/570052392.db2.gz	YMFYMSAIWAKZOE-HKQJZWTQSA-N	0	2	457.482	4.400	50	5		JIBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cc2)no1	ZINC000001747992	194133702	/nfs/dbraw/zinc/13/37/02/194133702.db2.gz	RFNQANURKRPVAO-UHFFFAOYSA-N	0	2	458.477	4.159	50	5		JIBALN
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1	ZINC000009714629	555444215	/nfs/dbraw/zinc/44/42/15/555444215.db2.gz	GTXBNIVHPIJUIB-UHFFFAOYSA-N	0	2	459.915	4.106	50	5		JIBALN
O=C(Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)NCC1(c2ccccc2)CCC1	ZINC000010117671	555628105	/nfs/dbraw/zinc/62/81/05/555628105.db2.gz	QZXHHDPQPBNXLZ-UHFFFAOYSA-N	0	2	479.558	4.176	50	5		JIBALN
COc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl	ZINC000030840471	556375810	/nfs/dbraw/zinc/37/58/10/556375810.db2.gz	OEUGFOJYKRAJSP-VURMDHGXSA-N	0	2	464.261	4.036	50	5		JIBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000137037963	569864816	/nfs/dbraw/zinc/86/48/16/569864816.db2.gz	OQBZZOGHVDUCFG-UHFFFAOYSA-N	0	2	481.512	4.350	50	5		JIBALN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)cc2)ccc1Cl	ZINC000012659864	195079609	/nfs/dbraw/zinc/07/96/09/195079609.db2.gz	YSFQLLMHPQKKQJ-UHFFFAOYSA-N	0	2	471.882	4.441	50	5		JIBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2OCc2c(F)cccc2Cl)[nH]1	ZINC000009235022	555008825	/nfs/dbraw/zinc/00/88/25/555008825.db2.gz	UPPGMYDDTDLKDT-GQCTYLIASA-N	0	2	496.676	4.276	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N(C)[C@H]2CCc3ccccc32)cc1	ZINC000012560593	556052511	/nfs/dbraw/zinc/05/25/11/556052511.db2.gz	SSUQSFQERIDGJU-QFIPXVFZSA-N	0	2	481.530	4.164	50	5		JIBALN
Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000012566283	556064198	/nfs/dbraw/zinc/06/41/98/556064198.db2.gz	BMHNXEKFHFYWIO-QGZVFWFLSA-N	0	2	482.514	4.441	50	5		JIBALN
COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000012577177	556076365	/nfs/dbraw/zinc/07/63/65/556076365.db2.gz	GLZPNVUGSKAOCI-UHFFFAOYSA-N	0	2	451.464	4.091	50	5		JIBALN
O=C1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2cccs2)N1c1cccc(C(F)(F)F)c1	ZINC000002475737	554225195	/nfs/dbraw/zinc/22/51/95/554225195.db2.gz	SYMQLEWRCNPRMF-MSOLQXFVSA-N	0	2	487.415	4.428	50	5		JIBALN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)cc1	ZINC000009234665	555008617	/nfs/dbraw/zinc/00/86/17/555008617.db2.gz	PPNPGHICZKTISH-VMPITWQZSA-N	0	2	478.288	4.426	50	5		JIBALN
O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1	ZINC000009507579	555292232	/nfs/dbraw/zinc/29/22/32/555292232.db2.gz	UJDOZTDGXXLWNL-UHFFFAOYSA-N	0	2	495.922	4.134	50	5		JIBALN
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)c1	ZINC000009714679	555444356	/nfs/dbraw/zinc/44/43/56/555444356.db2.gz	FZKLCNDSRVRDMA-UHFFFAOYSA-N	0	2	473.942	4.496	50	5		JIBALN
CCN(Cc1cccs1)C(=O)Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000032722439	556475837	/nfs/dbraw/zinc/47/58/37/556475837.db2.gz	SKNUOZIQZHZBMQ-UHFFFAOYSA-N	0	2	459.549	4.048	50	5		JIBALN
O=C(CN1C(=O)S/C(=C\c2c(Cl)cccc2Cl)C1=O)Nc1cc([N+](=O)[O-])ccc1O	ZINC000034804929	569661164	/nfs/dbraw/zinc/66/11/64/569661164.db2.gz	DONTUFCSMFMKKI-CHHVJCJISA-N	0	2	468.274	4.282	50	5		JIBALN
C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)c1ccccc1	ZINC000100638944	569765905	/nfs/dbraw/zinc/76/59/05/569765905.db2.gz	YMFYMSAIWAKZOE-LUFNOOMBSA-N	0	2	457.482	4.400	50	5		JIBALN
C[C@]1(O)CC(=O)C(=C(O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)c1ccccc1	ZINC000100638944	569765907	/nfs/dbraw/zinc/76/59/07/569765907.db2.gz	YMFYMSAIWAKZOE-LUFNOOMBSA-N	0	2	457.482	4.400	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1	ZINC000003569739	194338242	/nfs/dbraw/zinc/33/82/42/194338242.db2.gz	NKGQYBDQDZKDGT-UHFFFAOYSA-N	0	2	461.883	4.310	50	5		JIBALN
CC[C@H]1c2ccsc2CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O	ZINC000012750212	195105307	/nfs/dbraw/zinc/10/53/07/195105307.db2.gz	ZCNPWIOOBMJKKW-IBGZPJMESA-N	0	2	487.559	4.312	50	5		JIBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)cc2)no1	ZINC000006142702	525288627	/nfs/dbraw/zinc/28/86/27/525288627.db2.gz	HNOWQSFDYFENCN-UHFFFAOYSA-N	0	2	475.482	4.296	50	5		JIBALN
Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002730162	554314642	/nfs/dbraw/zinc/31/46/42/554314642.db2.gz	CZYSLLJRMVCVCP-UHFFFAOYSA-N	0	2	458.935	4.144	50	5		JIBALN
O=[N+]([O-])c1nn(CCc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1Cl	ZINC000002731161	554315543	/nfs/dbraw/zinc/31/55/43/554315543.db2.gz	CCDJGGASVHXSCJ-UHFFFAOYSA-N	0	2	465.326	4.181	50	5		JIBALN
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1	ZINC000009562893	555364484	/nfs/dbraw/zinc/36/44/84/555364484.db2.gz	BRZYPFKUZVEWEH-UHFFFAOYSA-N	0	2	474.878	4.089	50	5		JIBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc([N+](=O)[O-])ccc1N1CCCCC1	ZINC000009714330	555443283	/nfs/dbraw/zinc/44/32/83/555443283.db2.gz	GZXKFYJRFFNXRH-UHFFFAOYSA-N	0	2	487.563	4.095	50	5		JIBALN
O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1	ZINC000008915562	554809556	/nfs/dbraw/zinc/80/95/56/554809556.db2.gz	MSGHTQFMJZREGQ-MDZRGWNJSA-N	0	2	481.408	4.020	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1	ZINC000009612646	555446188	/nfs/dbraw/zinc/44/61/88/555446188.db2.gz	RYQXCSYOPKVHRV-NRFANRHFSA-N	0	2	481.530	4.212	50	5		JIBALN
CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101494735	569799885	/nfs/dbraw/zinc/79/98/85/569799885.db2.gz	GBNVHYOIHDFOEC-LJQANCHMSA-N	0	2	466.519	4.308	50	5		JIBALN
CCCCn1c(=O)[nH]c(=O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1O	ZINC000101494735	569799886	/nfs/dbraw/zinc/79/98/86/569799886.db2.gz	GBNVHYOIHDFOEC-LJQANCHMSA-N	0	2	466.519	4.308	50	5		JIBALN
O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1	ZINC000101882249	569807342	/nfs/dbraw/zinc/80/73/42/569807342.db2.gz	MSGHTQFMJZREGQ-FRQCXROJSA-N	0	2	481.408	4.020	50	5		JIBALN
CCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000006172850	521376991	/nfs/dbraw/zinc/37/69/91/521376991.db2.gz	IZCRLVJJCZPBMM-UHFFFAOYSA-N	0	2	497.533	4.270	50	5		JIBALN
Cc1cc([N+](=O)[O-])nn1[C@@H](C)c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1	ZINC000002730760	554314940	/nfs/dbraw/zinc/31/49/40/554314940.db2.gz	KQEQTBUJOYOSOJ-NSHDSACASA-N	0	2	462.898	4.341	50	5		JIBALN
O=[N+]([O-])c1cnn(Cc2ccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)cc2)c1	ZINC000002731562	554315927	/nfs/dbraw/zinc/31/59/27/554315927.db2.gz	WQZIOZFCFJCOTR-UHFFFAOYSA-N	0	2	458.507	4.347	50	5		JIBALN
O=[N+]([O-])c1nn(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cc1Cl	ZINC000002809198	554359331	/nfs/dbraw/zinc/35/93/31/554359331.db2.gz	NRCPDNCBBPXSMG-UHFFFAOYSA-N	0	2	469.289	4.125	50	5		JIBALN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1Cl	ZINC000002814708	554362145	/nfs/dbraw/zinc/36/21/45/554362145.db2.gz	KRXFYQVFPJUGSJ-UHFFFAOYSA-N	0	2	481.939	4.158	50	5		JIBALN
COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)c1	ZINC000024211927	556127257	/nfs/dbraw/zinc/12/72/57/556127257.db2.gz	YFBYOZNAWVSAEC-UHFFFAOYSA-N	0	2	473.507	4.034	50	5		JIBALN
C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)c1ccccc1	ZINC000100574060	569765020	/nfs/dbraw/zinc/76/50/20/569765020.db2.gz	RADGSAFFTXGRGW-LUFNOOMBSA-N	0	2	457.482	4.400	50	5		JIBALN
C[C@]1(O)CC(=O)C(=C(O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)c1ccccc1	ZINC000100574060	569765022	/nfs/dbraw/zinc/76/50/22/569765022.db2.gz	RADGSAFFTXGRGW-LUFNOOMBSA-N	0	2	457.482	4.400	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccccc2)cc1	ZINC000009895435	195016821	/nfs/dbraw/zinc/01/68/21/195016821.db2.gz	NJFQUYNCYTXLNN-QFIPXVFZSA-N	0	2	481.530	4.382	50	5		JIBALN
CC(C)(c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1	ZINC000002730885	554314953	/nfs/dbraw/zinc/31/49/53/554314953.db2.gz	KFHZOZXUVKJQTI-UHFFFAOYSA-N	0	2	462.898	4.207	50	5		JIBALN
O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1	ZINC000013598481	555529806	/nfs/dbraw/zinc/52/98/06/555529806.db2.gz	MSGHTQFMJZREGQ-GPMSIDNRSA-N	0	2	481.408	4.020	50	5		JIBALN
O=C(OCc1nc2ccccc2s1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000009631576	555460809	/nfs/dbraw/zinc/46/08/09/555460809.db2.gz	PPHOYICPUFCOEH-UHFFFAOYSA-N	0	2	469.500	4.362	50	5		JIBALN
CSc1nnc2c(n1)O[C@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2	ZINC000015016347	555857413	/nfs/dbraw/zinc/85/74/13/555857413.db2.gz	SNSZCDSWQHEBIY-OAHLLOKOSA-N	0	2	462.285	4.140	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N(C)[C@@H]2CCc3ccccc32)cc1	ZINC000012560591	556052592	/nfs/dbraw/zinc/05/25/92/556052592.db2.gz	SSUQSFQERIDGJU-JOCHJYFZSA-N	0	2	481.530	4.164	50	5		JIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)NCCC2=CCCCC2)cc1	ZINC000017335221	556259124	/nfs/dbraw/zinc/25/91/24/556259124.db2.gz	FMPPDMBQPDVKIR-UHFFFAOYSA-N	0	2	459.524	4.025	50	5		JIBALN
Cc1nn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731143	554315312	/nfs/dbraw/zinc/31/53/12/554315312.db2.gz	XXZMPUZEORSMGB-UHFFFAOYSA-N	0	2	479.353	4.489	50	5		JIBALN
O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000002743101	554322707	/nfs/dbraw/zinc/32/27/07/554322707.db2.gz	HTKBDHQLFUZYIU-UHFFFAOYSA-N	0	2	483.893	4.245	50	5		JIBALN
CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000008951414	554834244	/nfs/dbraw/zinc/83/42/44/554834244.db2.gz	ZLMWFEBCACAJAM-UHFFFAOYSA-N	0	2	463.475	4.285	50	5		JIBALN
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccccc1	ZINC000012564719	556060956	/nfs/dbraw/zinc/06/09/56/556060956.db2.gz	ANCNOXRNDJUZNF-CQSZACIVSA-N	0	2	488.905	4.477	50	5		JIBALN
Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000012566284	556064148	/nfs/dbraw/zinc/06/41/48/556064148.db2.gz	BMHNXEKFHFYWIO-KRWDZBQOSA-N	0	2	482.514	4.441	50	5		JIBALN
Cc1cc([N+](=O)[O-])nn1Cc1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1	ZINC000002730679	554314653	/nfs/dbraw/zinc/31/46/53/554314653.db2.gz	FDKJPGUZGVQHRE-UHFFFAOYSA-N	0	2	465.326	4.295	50	5		JIBALN
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1	ZINC000002730700	554314687	/nfs/dbraw/zinc/31/46/87/554314687.db2.gz	PDDYMBLIMQWSAZ-NSHDSACASA-N	0	2	462.898	4.227	50	5		JIBALN
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002085242	554030757	/nfs/dbraw/zinc/03/07/57/554030757.db2.gz	QVXIIGHDBMSQCO-UHFFFAOYSA-N	0	2	481.939	4.158	50	5		JIBALN
CC[C@H](c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1	ZINC000002730153	554314646	/nfs/dbraw/zinc/31/46/46/554314646.db2.gz	TUSRQVSHDZIVAZ-OAHLLOKOSA-N	0	2	462.898	4.423	50	5		JIBALN
Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002805131	554355843	/nfs/dbraw/zinc/35/58/43/554355843.db2.gz	QLQAMDGZVUMLAD-UHFFFAOYSA-N	0	2	454.430	4.276	50	5		JIBALN
Cc1nc2ccccc2c(=O)n1-c1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c1	ZINC000009707398	555430250	/nfs/dbraw/zinc/43/02/50/555430250.db2.gz	BSKYEUNGEINJJJ-UHFFFAOYSA-N	0	2	470.894	4.057	50	5		JIBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)c1	ZINC000019076851	556328001	/nfs/dbraw/zinc/32/80/01/556328001.db2.gz	DFDMDXGMIIPXIG-UHFFFAOYSA-N	0	2	479.503	4.087	50	5		JIBALN
Cc1nc(Nc2ccc(Br)cn2)nc(Nc2ccc(Br)cn2)c1[N+](=O)[O-]	ZINC000006177608	554514990	/nfs/dbraw/zinc/51/49/90/554514990.db2.gz	PFNBWUZCPFHIPQ-UHFFFAOYSA-N	0	2	481.108	4.495	50	5		JIBALN
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])cc1	ZINC000009492378	555272219	/nfs/dbraw/zinc/27/22/19/555272219.db2.gz	RGZXPNQOVIYERU-UHFFFAOYSA-N	0	2	481.939	4.158	50	5		JIBALN
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)c1	ZINC000009714643	555444300	/nfs/dbraw/zinc/44/43/00/555444300.db2.gz	BZKRTHSHHUBVMS-UHFFFAOYSA-N	0	2	459.915	4.106	50	5		JIBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2OCc2ccccc2Cl)[nH]1	ZINC000032125467	556430060	/nfs/dbraw/zinc/43/00/60/556430060.db2.gz	LKWZFLQEKYHXCO-ALCCZGGFSA-N	0	2	478.686	4.137	50	5		JIBALN
CC(=O)Nc1ccc(NC(=O)c2ccccc2Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000100732450	569768115	/nfs/dbraw/zinc/76/81/15/569768115.db2.gz	CMQCKUOFZNABJY-UHFFFAOYSA-N	0	2	480.393	4.366	50	5		JIBALN
C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1	ZINC000239433792	570052375	/nfs/dbraw/zinc/05/23/75/570052375.db2.gz	YMFYMSAIWAKZOE-TTZMFTMZSA-N	0	2	457.482	4.400	50	5		JIBALN
C[C@]1(O)CC(=O)C(=C(O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1	ZINC000239433792	570052376	/nfs/dbraw/zinc/05/23/76/570052376.db2.gz	YMFYMSAIWAKZOE-TTZMFTMZSA-N	0	2	457.482	4.400	50	5		JIBALN