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)c(C)c1[N+](=O)[O-]	ZINC000002731386	554315510	/nfs/dbraw/zinc/31/55/10/554315510.db2.gz	BUWLCIJUZINXEV-LBPRGKRZSA-N	0	2	476.925	4.650	50	5		JJBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2OC(F)F)c1	ZINC000008951411	554834209	/nfs/dbraw/zinc/83/42/09/554834209.db2.gz	OBYCPLWKXIPUQG-UHFFFAOYSA-N	0	2	487.444	4.684	50	5		JJBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2OCc2cccc3ccccc32)[nH]1	ZINC000009235284	555009129	/nfs/dbraw/zinc/00/91/29/555009129.db2.gz	UGALBRWHQMXTTC-CSKARUKUSA-N	0	2	494.301	4.637	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000015974151	556097336	/nfs/dbraw/zinc/09/73/36/556097336.db2.gz	SNKFEHHUNLAZGK-JOCHJYFZSA-N	0	2	458.430	4.504	50	5	aggregator	JJBALN
O=C1c2cccc3c(Oc4ccccc4[N+](=O)[O-])ccc(c23)C(=O)N1c1cc([N+](=O)[O-])ccc1O	ZINC000095470958	569723276	/nfs/dbraw/zinc/72/32/76/569723276.db2.gz	YNPLATXTQCFETQ-UHFFFAOYSA-N	0	2	471.381	4.955	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C[C@H]1[N+](=O)[O-]	ZINC000106420494	569854191	/nfs/dbraw/zinc/85/41/91/569854191.db2.gz	VASWCMFBJVEZPX-FGZHOGPDSA-N	0	2	483.528	4.605	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@H]1C=CC=C[C@@H]1[N+](=O)[O-]	ZINC000106420492	569854233	/nfs/dbraw/zinc/85/42/33/569854233.db2.gz	VASWCMFBJVEZPX-VXKWHMMOSA-N	0	2	483.528	4.605	50	5		JJBALN
Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002730980	554315008	/nfs/dbraw/zinc/31/50/08/554315008.db2.gz	DVHMZZVEMMCUDA-ZDUSSCGKSA-N	0	2	458.935	4.511	50	5		JJBALN
CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)c1	ZINC000008837446	554738412	/nfs/dbraw/zinc/73/84/12/554738412.db2.gz	XZGMBODCRAGRMH-UHFFFAOYSA-N	0	2	474.561	4.957	50	5		JJBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Cl)c1	ZINC000009144983	554937163	/nfs/dbraw/zinc/93/71/63/554937163.db2.gz	CONXDDHWDWBIKF-UHFFFAOYSA-N	0	2	455.883	4.736	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000020212942	555706539	/nfs/dbraw/zinc/70/65/39/555706539.db2.gz	VDUBUALNVBKPMH-RUZDIDTESA-N	0	2	498.495	4.920	50	5		JJBALN
O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(Cl)cc1Cl	ZINC000027472653	556279788	/nfs/dbraw/zinc/27/97/88/556279788.db2.gz	DKKWOVXSYKBIMU-UHFFFAOYSA-N	0	2	466.302	4.955	50	5		JJBALN
CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C=Cc1nc2[nH]cnn2c(=O)c1[N+](=O)[O-]	ZINC000008723260	569599128	/nfs/dbraw/zinc/59/91/28/569599128.db2.gz	HRNBWLWZQMEDFS-HWKANZROSA-N	0	2	461.522	4.775	50	5		JJBALN
Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)cc1	ZINC000003064983	554425080	/nfs/dbraw/zinc/42/50/80/554425080.db2.gz	LXMFKYSCTDNURF-UHFFFAOYSA-N	0	2	468.516	4.566	50	5		JJBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)NC2CCCCCC2)ccc1Cl	ZINC000009509232	555296747	/nfs/dbraw/zinc/29/67/47/555296747.db2.gz	HBSYKCISRUCQBY-UHFFFAOYSA-N	0	2	481.958	4.510	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020212988	555706847	/nfs/dbraw/zinc/70/68/47/555706847.db2.gz	OPYHJFHPOYWFBC-QFIPXVFZSA-N	0	2	458.430	4.504	50	5		JJBALN
CCN(Cc1ccccc1)c1nc2ccccc2nc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000024203758	556126929	/nfs/dbraw/zinc/12/69/29/556126929.db2.gz	NCVCHKFJEUWQAE-UHFFFAOYSA-N	0	2	477.546	4.674	50	5		JJBALN
C[C@@H](c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1	ZINC000008685631	562952537	/nfs/dbraw/zinc/95/25/37/562952537.db2.gz	GMMMFKVWWVXRSJ-KRWDZBQOSA-N	0	2	492.513	4.792	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020855073	195231935	/nfs/dbraw/zinc/23/19/35/195231935.db2.gz	NEGHXSTYHVEZIJ-RUZDIDTESA-N	0	2	498.495	4.920	50	5		JJBALN
Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)no1	ZINC000006088855	525287342	/nfs/dbraw/zinc/28/73/42/525287342.db2.gz	BQXJAMBDPSLSPA-UHFFFAOYSA-N	0	2	457.493	4.559	50	5		JJBALN
CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1	ZINC000000826091	553788255	/nfs/dbraw/zinc/78/82/55/553788255.db2.gz	NRROACQGDDPSJW-UHFFFAOYSA-N	0	2	480.517	4.881	50	5		JJBALN
Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002767162	554334119	/nfs/dbraw/zinc/33/41/19/554334119.db2.gz	FMDJVYATVSKKOJ-UHFFFAOYSA-N	0	2	455.323	4.564	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000020213002	555706865	/nfs/dbraw/zinc/70/68/65/555706865.db2.gz	JOJUORYAXZFDNV-JOCHJYFZSA-N	0	2	474.498	4.973	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100998843	569778856	/nfs/dbraw/zinc/77/88/56/569778856.db2.gz	UPLCSJYZDURRJX-DNQXCXABSA-N	0	2	481.512	4.756	50	5		JJBALN
CCN(CC)c1ccc2cc(-c3nnc(Nc4cc([N+](=O)[O-])ccc4F)s3)c(=O)oc2c1	ZINC000002956104	554412867	/nfs/dbraw/zinc/41/28/67/554412867.db2.gz	AISZKEMTPAZMKM-UHFFFAOYSA-N	0	2	455.471	4.949	50	5	biogenic	JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020212927	555706578	/nfs/dbraw/zinc/70/65/78/555706578.db2.gz	MNPZBGDVKGRHAC-DEOSSOPVSA-N	0	2	468.469	4.911	50	5		JJBALN
O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1	ZINC000024192969	556126073	/nfs/dbraw/zinc/12/60/73/556126073.db2.gz	IRPLXDUXCHFVBI-LJQANCHMSA-N	0	2	488.880	4.719	50	5		JJBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2)c1	ZINC000006142085	527394401	/nfs/dbraw/zinc/39/44/01/527394401.db2.gz	RQGZPPGZPHXWIP-UHFFFAOYSA-N	0	2	455.883	4.736	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000248056408	570073310	/nfs/dbraw/zinc/07/33/10/570073310.db2.gz	UPLCSJYZDURRJX-LNWKWYTESA-N	0	2	481.512	4.756	50	5		JJBALN
Cc1ccc(NS(=O)(=O)c2ccc(Sc3nc(-c4ccccc4)n[nH]3)c([N+](=O)[O-])c2)c(C)c1	ZINC000012507842	525303486	/nfs/dbraw/zinc/30/34/86/525303486.db2.gz	LSIBCBKWDBRYCP-UHFFFAOYSA-N	0	2	481.559	4.949	50	5		JJBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2OCc2ccccc2Cl)[nH]1	ZINC000013943431	555654748	/nfs/dbraw/zinc/65/47/48/555654748.db2.gz	LKWZFLQEKYHXCO-FNORWQNLSA-N	0	2	478.686	4.549	50	5		JJBALN
O=[N+]([O-])c1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1O	ZINC000015016361	555857435	/nfs/dbraw/zinc/85/74/35/555857435.db2.gz	LQJHYOKXLDIOOS-NRFANRHFSA-N	0	2	459.487	4.948	50	5		JJBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1	ZINC000015415777	555907726	/nfs/dbraw/zinc/90/77/26/555907726.db2.gz	HZLSSPHGUCQOSJ-UHFFFAOYSA-N	0	2	477.498	4.810	50	5		JJBALN
COc1ccc(-c2cc(-c3ccccc3)nc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1	ZINC000015671162	555927800	/nfs/dbraw/zinc/92/78/00/555927800.db2.gz	JILPWRUHNYPBBW-UHFFFAOYSA-N	0	2	462.487	4.528	50	5		JJBALN
COc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)cc1Cl	ZINC000015823041	556011386	/nfs/dbraw/zinc/01/13/86/556011386.db2.gz	FFRXDUPTQJXDPB-QPJJXVBHSA-N	0	2	455.901	4.586	50	5		JJBALN
O=C(CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012976714	556169630	/nfs/dbraw/zinc/16/96/30/556169630.db2.gz	RSAOMLBYPHASJN-UHFFFAOYSA-N	0	2	492.753	4.905	50	5		JJBALN
Cc1ccccc1CN1C(=O)NC(=CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)C1=O	ZINC000035829481	569713023	/nfs/dbraw/zinc/71/30/23/569713023.db2.gz	COQATWNURNTVOU-HAHDFKILSA-N	0	2	495.495	4.554	50	5		JJBALN
Cc1ccccc1CN1C(=O)NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)C1=O	ZINC000035829481	569713025	/nfs/dbraw/zinc/71/30/25/569713025.db2.gz	COQATWNURNTVOU-HAHDFKILSA-N	0	2	495.495	4.554	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000102572585	569814348	/nfs/dbraw/zinc/81/43/48/569814348.db2.gz	ZHSXWBZNQBSUEY-NOZRDPDXSA-N	0	2	481.512	4.965	50	5		JJBALN
O=c1nc(CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)[nH]c2ccsc21	ZINC000003372475	194306108	/nfs/dbraw/zinc/30/61/08/194306108.db2.gz	QHNIXPPRIOTPCY-UHFFFAOYSA-N	0	2	453.480	4.663	50	5		JJBALN
Cc1n[nH]c(C)c1[C@@H]1c2cc(Br)ccc2O[C@H](C(Cl)(Cl)Cl)C1[N+](=O)[O-]	ZINC000012372242	526516776	/nfs/dbraw/zinc/51/67/76/526516776.db2.gz	JRZVEZYANBADJF-IHRRRGAJSA-N	0	2	469.550	4.697	50	5		JJBALN
Cc1n[nH]c(C)c1[C@@H]1c2cc(Br)ccc2O[C@H](C(Cl)(Cl)Cl)[C@H]1[N+](=O)[O-]	ZINC000012372242	526516779	/nfs/dbraw/zinc/51/67/79/526516779.db2.gz	JRZVEZYANBADJF-IHRRRGAJSA-N	0	2	469.550	4.697	50	5		JJBALN
COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000017251543	556247839	/nfs/dbraw/zinc/24/78/39/556247839.db2.gz	KOVCHPAPRMGKPW-UHFFFAOYSA-N	0	2	485.909	4.744	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100998839	569778793	/nfs/dbraw/zinc/77/87/93/569778793.db2.gz	UPLCSJYZDURRJX-ZEQRLZLVSA-N	0	2	481.512	4.756	50	5		JJBALN
CCN(CC)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2)cc1	ZINC000016598708	520920540	/nfs/dbraw/zinc/92/05/40/520920540.db2.gz	QTHDZXZAXRRCAW-UHFFFAOYSA-N	0	2	498.561	4.503	50	5		JJBALN
C[C@@H](c1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1	ZINC000002730089	554314357	/nfs/dbraw/zinc/31/43/57/554314357.db2.gz	DBCNLTWJOZTJIQ-JTQLQIEISA-N	0	2	465.326	4.547	50	5		JJBALN
O=C1CCCc2oc3c(cc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3Cl)c21	ZINC000008765720	554666504	/nfs/dbraw/zinc/66/65/04/554666504.db2.gz	MGWWICZWBNUHGC-UHFFFAOYSA-N	0	2	455.275	4.968	50	5		JJBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)c1	ZINC000009338345	555106344	/nfs/dbraw/zinc/10/63/44/555106344.db2.gz	IQHKZNMTLLNKBQ-UHFFFAOYSA-N	0	2	475.910	4.618	50	5		JJBALN
O=C1CCC(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1	ZINC000009402788	555160508	/nfs/dbraw/zinc/16/05/08/555160508.db2.gz	NFUYOSXNLOBVLM-UHFFFAOYSA-N	0	2	490.950	4.642	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020213008	555706842	/nfs/dbraw/zinc/70/68/42/555706842.db2.gz	HCFHATZCGMYSDH-JOCHJYFZSA-N	0	2	474.498	4.973	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020212991	555706877	/nfs/dbraw/zinc/70/68/77/555706877.db2.gz	OPYHJFHPOYWFBC-JOCHJYFZSA-N	0	2	458.430	4.504	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000020212998	555706883	/nfs/dbraw/zinc/70/68/83/555706883.db2.gz	JOJUORYAXZFDNV-QFIPXVFZSA-N	0	2	474.498	4.973	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc([N+](=O)[O-])ccc1O	ZINC000100190968	569755043	/nfs/dbraw/zinc/75/50/43/569755043.db2.gz	ZBAVVGZRHSVKGD-UHFFFAOYSA-N	0	2	497.511	4.880	50	5		JJBALN
COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000012659854	195079604	/nfs/dbraw/zinc/07/96/04/195079604.db2.gz	IACPNQUSYNPDTB-UHFFFAOYSA-N	0	2	485.909	4.744	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020855070	195231972	/nfs/dbraw/zinc/23/19/72/195231972.db2.gz	NEGHXSTYHVEZIJ-VWLOTQADSA-N	0	2	498.495	4.920	50	5		JJBALN
O=C1S/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000016156673	527101867	/nfs/dbraw/zinc/10/18/67/527101867.db2.gz	SNIANHRLHPTUGH-VGOFMYFVSA-N	0	2	469.700	4.953	50	5		JJBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2OCc2c(F)cccc2Cl)[nH]1	ZINC000033475782	527442307	/nfs/dbraw/zinc/44/23/07/527442307.db2.gz	UPPGMYDDTDLKDT-XQRVVYSFSA-N	0	2	496.676	4.688	50	5		JJBALN
O=C1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2ccc(F)cc2)N1c1cccc(C(F)(F)F)c1	ZINC000002475748	554225179	/nfs/dbraw/zinc/22/51/79/554225179.db2.gz	IZWPYQVYNFHEET-UXHICEINSA-N	0	2	499.376	4.505	50	5		JJBALN
C[C@H](c1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1	ZINC000002730090	554314380	/nfs/dbraw/zinc/31/43/80/554314380.db2.gz	DBCNLTWJOZTJIQ-SNVBAGLBSA-N	0	2	465.326	4.547	50	5		JJBALN
Cc1nn(Cc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002730122	554314702	/nfs/dbraw/zinc/31/47/02/554314702.db2.gz	AGPWOVKEJQXEGH-UHFFFAOYSA-N	0	2	479.353	4.603	50	5		JJBALN
Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731218	554315571	/nfs/dbraw/zinc/31/55/71/554315571.db2.gz	JKUZQLKPZHJSHG-NSHDSACASA-N	0	2	479.353	4.856	50	5		JJBALN
CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2[N+](=O)[O-])cc1	ZINC000006088619	554503374	/nfs/dbraw/zinc/50/33/74/554503374.db2.gz	CLYGZIZPUZUOEX-UHFFFAOYSA-N	0	2	451.501	4.533	50	5		JJBALN
O=[N+]([O-])c1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1O	ZINC000015016360	555857401	/nfs/dbraw/zinc/85/74/01/555857401.db2.gz	LQJHYOKXLDIOOS-OAQYLSRUSA-N	0	2	459.487	4.948	50	5		JJBALN
O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000001145664	194047578	/nfs/dbraw/zinc/04/75/78/194047578.db2.gz	NIKIKEGVNGUOEN-UHFFFAOYSA-N	0	2	452.275	4.994	50	5		JJBALN
Cc1sc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Br)cc1	ZINC000002941583	554412651	/nfs/dbraw/zinc/41/26/51/554412651.db2.gz	CFKNJHKLCIPVFD-UHFFFAOYSA-N	0	2	454.327	4.590	50	5		JJBALN
C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)c1ccccc1	ZINC000008778896	554675746	/nfs/dbraw/zinc/67/57/46/554675746.db2.gz	BAMCPSVOFATWIT-CQSZACIVSA-N	0	2	459.911	4.540	50	5		JJBALN
CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000015979306	556098817	/nfs/dbraw/zinc/09/88/17/556098817.db2.gz	DWNHEDDGPQBGCU-UHFFFAOYSA-N	0	2	463.519	4.953	50	5		JJBALN
Cc1nc(-c2cccnc2)sc1C(=O)C=C(O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	ZINC000138037702	569865601	/nfs/dbraw/zinc/86/56/01/569865601.db2.gz	XGSDPCJLZIDXCQ-UHFFFAOYSA-N	0	2	479.301	4.509	50	5		JJBALN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)ccc1Cl	ZINC000012659875	195079675	/nfs/dbraw/zinc/07/96/75/195079675.db2.gz	WWIKSMDRXIYSRE-UHFFFAOYSA-N	0	2	455.883	4.736	50	5		JJBALN
O=C(NCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000009097094	554895813	/nfs/dbraw/zinc/89/58/13/554895813.db2.gz	SXZNEMNIFKJWQA-UHFFFAOYSA-N	0	2	480.329	4.632	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020213005	555706853	/nfs/dbraw/zinc/70/68/53/555706853.db2.gz	HCFHATZCGMYSDH-QFIPXVFZSA-N	0	2	474.498	4.973	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000015974150	556097321	/nfs/dbraw/zinc/09/73/21/556097321.db2.gz	SNKFEHHUNLAZGK-QFIPXVFZSA-N	0	2	458.430	4.504	50	5	aggregator	JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000015974174	556097340	/nfs/dbraw/zinc/09/73/40/556097340.db2.gz	NSEKTJBXFWIVMK-QFIPXVFZSA-N	0	2	458.430	4.504	50	5	aggregator	JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000017123788	556220210	/nfs/dbraw/zinc/22/02/10/556220210.db2.gz	ZHSXWBZNQBSUEY-ZCYQVOJMSA-N	0	2	481.512	4.965	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000248073419	570073509	/nfs/dbraw/zinc/07/35/09/570073509.db2.gz	YUUCQRGSZMJREY-LNWKWYTESA-N	0	2	481.512	4.756	50	5		JJBALN
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)Nc1ccccc1NS(=O)(=O)c1cccs1	ZINC000003200372	194238205	/nfs/dbraw/zinc/23/82/05/194238205.db2.gz	QVLGTYPRMBAMDE-UHFFFAOYSA-N	0	2	452.901	4.755	50	5		JJBALN
O=[N+]([O-])c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)ccc1Cl	ZINC000006166545	194416531	/nfs/dbraw/zinc/41/65/31/194416531.db2.gz	HJKZFOOVCDYYMX-UHFFFAOYSA-N	0	2	455.883	4.736	50	5		JJBALN
Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002730981	554314990	/nfs/dbraw/zinc/31/49/90/554314990.db2.gz	DVHMZZVEMMCUDA-CYBMUJFWSA-N	0	2	458.935	4.511	50	5		JJBALN
Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731219	554315582	/nfs/dbraw/zinc/31/55/82/554315582.db2.gz	JKUZQLKPZHJSHG-LLVKDONJSA-N	0	2	479.353	4.856	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000020212940	555706455	/nfs/dbraw/zinc/70/64/55/555706455.db2.gz	VDUBUALNVBKPMH-VWLOTQADSA-N	0	2	498.495	4.920	50	5		JJBALN
Cc1oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2c1C(=O)OC(C)C	ZINC000015767642	555986133	/nfs/dbraw/zinc/98/61/33/555986133.db2.gz	PGIGLIHDOLEKJC-UHFFFAOYSA-N	0	2	452.872	4.669	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@H]1C=CC=C[C@H]1[N+](=O)[O-]	ZINC000106420498	569854224	/nfs/dbraw/zinc/85/42/24/569854224.db2.gz	VASWCMFBJVEZPX-FCHUYYIVSA-N	0	2	483.528	4.605	50	5		JJBALN
COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1	ZINC000012659868	195079663	/nfs/dbraw/zinc/07/96/63/195079663.db2.gz	JRNWZFJMIJUGAX-UHFFFAOYSA-N	0	2	485.909	4.744	50	5		JJBALN
CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000016778369	521140910	/nfs/dbraw/zinc/14/09/10/521140910.db2.gz	HSWQVTNVHHWVLO-UHFFFAOYSA-N	0	2	479.518	4.790	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020212930	555706465	/nfs/dbraw/zinc/70/64/65/555706465.db2.gz	MNPZBGDVKGRHAC-XMMPIXPASA-N	0	2	468.469	4.911	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1O	ZINC000008440927	569590117	/nfs/dbraw/zinc/59/01/17/569590117.db2.gz	WRRFXZYQZFHEOL-UHFFFAOYSA-N	0	2	497.511	4.880	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000100921576	569775882	/nfs/dbraw/zinc/77/58/82/569775882.db2.gz	YUUCQRGSZMJREY-ZEQRLZLVSA-N	0	2	481.512	4.756	50	5		JJBALN
O=C1C2=C(c3ccc([N+](=O)[O-])cc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl	ZINC000101342829	569793603	/nfs/dbraw/zinc/79/36/03/569793603.db2.gz	WMNITMGIFJDFOY-FPOVZHCZSA-N	0	2	481.295	4.684	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000102572579	569814366	/nfs/dbraw/zinc/81/43/66/569814366.db2.gz	ZHSXWBZNQBSUEY-UKILVPOCSA-N	0	2	481.512	4.965	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C[C@@H]1[N+](=O)[O-]	ZINC000106420489	569854242	/nfs/dbraw/zinc/85/42/42/569854242.db2.gz	VASWCMFBJVEZPX-YADHBBJMSA-N	0	2	483.528	4.605	50	5		JJBALN
O=C1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2ccc(F)cc2)N1c1cccc(C(F)(F)F)c1	ZINC000002475747	554225174	/nfs/dbraw/zinc/22/51/74/554225174.db2.gz	IZWPYQVYNFHEET-WOJBJXKFSA-N	0	2	499.376	4.505	50	5		JJBALN
Cc1nn(C[C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002732676	554316696	/nfs/dbraw/zinc/31/66/96/554316696.db2.gz	GPTOORLYOWKIMC-GFCCVEGCSA-N	0	2	472.962	4.705	50	5		JJBALN
C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)c1ccccc1	ZINC000008778895	554675725	/nfs/dbraw/zinc/67/57/25/554675725.db2.gz	BAMCPSVOFATWIT-AWEZNQCLSA-N	0	2	459.911	4.540	50	5		JJBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000015974175	556097608	/nfs/dbraw/zinc/09/76/08/556097608.db2.gz	NSEKTJBXFWIVMK-JOCHJYFZSA-N	0	2	458.430	4.504	50	5	aggregator	JJBALN
O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1	ZINC000024192971	556126082	/nfs/dbraw/zinc/12/60/82/556126082.db2.gz	IRPLXDUXCHFVBI-IBGZPJMESA-N	0	2	488.880	4.719	50	5		JJBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)[nH]1	ZINC000032687728	556470749	/nfs/dbraw/zinc/47/07/49/556470749.db2.gz	ZHXQKKSSPPXDNG-VURMDHGXSA-N	0	2	457.273	4.864	50	5		JJBALN
C[C@H](c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1	ZINC000008685632	562952523	/nfs/dbraw/zinc/95/25/23/562952523.db2.gz	GMMMFKVWWVXRSJ-QGZVFWFLSA-N	0	2	492.513	4.792	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(O)c([N+](=O)[O-])c1	ZINC000100915572	569775628	/nfs/dbraw/zinc/77/56/28/569775628.db2.gz	HWFOEHZXLJCFEK-UHFFFAOYSA-N	0	2	497.511	4.880	50	5		JJBALN
O=C1S/C(=C\c2cc(Cl)c(O)c(Br)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000002992924	194196977	/nfs/dbraw/zinc/19/69/77/194196977.db2.gz	SNIANHRLHPTUGH-AUWJEWJLSA-N	0	2	469.700	4.953	50	5		JJBALN
Cc1cccc(CN2C(=O)NC(=CC3C(=O)N(c4ccc([N+](=O)[O-])cc4)N=C3c3ccccc3)C2=O)c1	ZINC000096422940	130079689	/nfs/dbraw/zinc/07/96/89/130079689.db2.gz	DPGBOEZRGBOOHY-HAHDFKILSA-N	0	2	495.495	4.554	50	5		JJBALN
Cc1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccc([N+](=O)[O-])cc4)[nH]c3-c3ccccc3)C2=O)c1	ZINC000096422940	130079691	/nfs/dbraw/zinc/07/96/91/130079691.db2.gz	DPGBOEZRGBOOHY-HAHDFKILSA-N	0	2	495.495	4.554	50	5		JJBALN
CCCc1oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2c1C(=O)OCC	ZINC000004144362	521599772	/nfs/dbraw/zinc/59/97/72/521599772.db2.gz	RJVUZSNREINYGU-UHFFFAOYSA-N	0	2	466.899	4.924	50	5		JJBALN
Cc1nn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002731013	554315252	/nfs/dbraw/zinc/31/52/52/554315252.db2.gz	KOYMMJHNMSBALW-UHFFFAOYSA-N	0	2	493.380	4.798	50	5		JJBALN
Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002731387	554315539	/nfs/dbraw/zinc/31/55/39/554315539.db2.gz	BUWLCIJUZINXEV-GFCCVEGCSA-N	0	2	476.925	4.650	50	5		JJBALN
O=[N+]([O-])c1cnn(Cc2ccc(-c3nnc(Nc4ccn(Cc5ccccc5Cl)n4)s3)o2)c1	ZINC000002732203	554316399	/nfs/dbraw/zinc/31/63/99/554316399.db2.gz	NUURLLSRCGWNNX-UHFFFAOYSA-N	0	2	482.913	4.593	50	5		JJBALN
Cc1nn(C[C@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002732677	554316665	/nfs/dbraw/zinc/31/66/65/554316665.db2.gz	GPTOORLYOWKIMC-LBPRGKRZSA-N	0	2	472.962	4.705	50	5		JJBALN
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1	ZINC000012544899	556021013	/nfs/dbraw/zinc/02/10/13/556021013.db2.gz	QWWLLCBPVNADBP-UHFFFAOYSA-N	0	2	483.546	4.954	50	5		JJBALN
CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C=Cc1nc2[nH]cnn2c(=O)c1[N+](=O)[O-]	ZINC000035062491	569674163	/nfs/dbraw/zinc/67/41/63/569674163.db2.gz	HRNBWLWZQMEDFS-HYXAFXHYSA-N	0	2	461.522	4.775	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000100921577	569775879	/nfs/dbraw/zinc/77/58/79/569775879.db2.gz	YUUCQRGSZMJREY-DNQXCXABSA-N	0	2	481.512	4.756	50	5		JJBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000102572590	569814373	/nfs/dbraw/zinc/81/43/73/569814373.db2.gz	ZHSXWBZNQBSUEY-ILBGXUMGSA-N	0	2	481.512	4.965	50	5		JJBALN