smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc([N+](=O)[O-])c(C)c1	ZINC000013961486	559014384	/nfs/dbraw/zinc/01/43/84/559014384.db2.gz	BHWUYDNBPCLKOD-CRAIPNDOSA-N	0	2	404.444	3.279	50	5		HGBALN
Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)[nH]1	ZINC000005444957	560587612	/nfs/dbraw/zinc/58/76/12/560587612.db2.gz	BVTJRTILGIIIHP-UHFFFAOYSA-N	0	2	408.823	3.162	50	5		HGBALN
CC(C)(c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc([N+](=O)[O-])cn1	ZINC000002730805	568804313	/nfs/dbraw/zinc/80/43/13/568804313.db2.gz	UVTMYVRALHDMOJ-UHFFFAOYSA-N	0	2	410.463	3.415	50	5		HGBALN
O=[N+]([O-])c1nn(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1Cl	ZINC000002731205	568804394	/nfs/dbraw/zinc/80/43/94/568804394.db2.gz	UEJULDJTUCFNRG-UHFFFAOYSA-N	0	2	416.854	3.333	50	5		HGBALN
CCc1ccc(OCn2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cn2)cc1	ZINC000002804886	568810922	/nfs/dbraw/zinc/81/09/22/568810922.db2.gz	NSBREDUOZMYQBX-UHFFFAOYSA-N	0	2	402.432	3.191	50	5		HGBALN
O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1F	ZINC000034910322	568832600	/nfs/dbraw/zinc/83/26/00/568832600.db2.gz	VOUUTNIAPXTDBA-OVCLIPMQSA-N	0	2	417.374	3.115	50	5		HGBALN
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Sc1nccn1C	ZINC000058342900	568912869	/nfs/dbraw/zinc/91/28/69/568912869.db2.gz	UZZZXELOUIURIA-UHFFFAOYSA-N	0	2	420.472	3.289	50	5		HGBALN
Cc1cc(S(=O)(=O)Nc2ncccc2C(=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]	ZINC000253428483	569368650	/nfs/dbraw/zinc/36/86/50/569368650.db2.gz	LCQFCKVQCHSZHS-UHFFFAOYSA-N	0	2	415.402	3.469	50	5		HGBALN
O=c1nc2n(-c3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1	ZINC000005613813	560630917	/nfs/dbraw/zinc/63/09/17/560630917.db2.gz	XAAMULAZIAWWMX-UHFFFAOYSA-N	0	2	402.288	3.106	50	5		HGBALN
O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1cc(Cl)cc(Cl)c1	ZINC000100901389	560762374	/nfs/dbraw/zinc/76/23/74/560762374.db2.gz	HYFHXRTXODHYDI-HIFRSBDPSA-N	0	2	406.181	3.194	50	5		HGBALN
Cn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c1=O	ZINC000101495240	560796217	/nfs/dbraw/zinc/79/62/17/560796217.db2.gz	OZPOVNWPJRKRLR-MRXNPFEDSA-N	0	2	424.438	3.045	50	5		HGBALN
Cn1c(=O)[nH]c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c1O	ZINC000101495240	560796219	/nfs/dbraw/zinc/79/62/19/560796219.db2.gz	OZPOVNWPJRKRLR-MRXNPFEDSA-N	0	2	424.438	3.045	50	5		HGBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)no1	ZINC000017091016	569273867	/nfs/dbraw/zinc/27/38/67/569273867.db2.gz	HCUMXGVEIFXJNO-UHFFFAOYSA-N	0	2	417.403	3.336	50	5		HGBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1F	ZINC000013943456	558984816	/nfs/dbraw/zinc/98/48/16/558984816.db2.gz	LKIJFFOOBPMXBK-SOFGYWHQSA-N	0	2	413.361	3.281	50	5		HGBALN
Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2=O)cc1	ZINC000004317415	568962612	/nfs/dbraw/zinc/96/26/12/568962612.db2.gz	LURCDKGBBCAKOI-UHFFFAOYSA-N	0	2	411.443	3.115	50	5		HGBALN
COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1cc(C)ccc1[N+](=O)[O-]	ZINC000036612364	569208909	/nfs/dbraw/zinc/20/89/09/569208909.db2.gz	KZSTUVREULLFRV-RDTXWAMCSA-N	0	2	404.444	3.279	50	5		HGBALN
CCOc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2cccnc12	ZINC000002455808	569409752	/nfs/dbraw/zinc/40/97/52/569409752.db2.gz	KLTLPBXVCLHYLS-UHFFFAOYSA-N	0	2	403.416	3.351	50	5		HGBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4cccnc43)n2)cc1	ZINC000069437017	571227950	/nfs/dbraw/zinc/22/79/50/571227950.db2.gz	HXNNMOMXQVIKOT-UHFFFAOYSA-N	0	2	409.427	3.189	50	5		HGBALN
CCc1cccc(NS(=O)(=O)c2cn(CC(=O)OC)c3ccc([N+](=O)[O-])cc23)c1	ZINC000020558038	521773602	/nfs/dbraw/zinc/77/36/02/521773602.db2.gz	UCSQJYFZIMQWFL-UHFFFAOYSA-N	0	2	417.443	3.086	50	5		HGBALN
O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000013546680	558842423	/nfs/dbraw/zinc/84/24/23/558842423.db2.gz	MLRDPANLJCFTAT-OVCLIPMQSA-N	0	2	401.356	3.445	50	5		HGBALN
Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccccn1	ZINC000000792982	568478378	/nfs/dbraw/zinc/47/83/78/568478378.db2.gz	DQTKIEVZKQDUMS-UHFFFAOYSA-N	0	2	412.427	3.351	50	5		HGBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(I)cc1	ZINC000001232263	568877304	/nfs/dbraw/zinc/87/73/04/568877304.db2.gz	ZTAPIPKJZHGVJV-UHFFFAOYSA-N	0	2	404.185	3.000	50	5		HGBALN
COc1c(Br)cc(F)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000012809745	568979874	/nfs/dbraw/zinc/97/98/74/568979874.db2.gz	VFADJKJJYFMMEL-UHFFFAOYSA-N	0	2	405.201	3.306	50	5		HGBALN
CCCCOc1ccc(N2C(=O)[C@H]3ON=C(c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1	ZINC000006783197	569120631	/nfs/dbraw/zinc/12/06/31/569120631.db2.gz	SKEXRTWFRRASLF-HKUYNNGSSA-N	0	2	409.398	3.066	50	5		HGBALN
COC(=O)Cn1cc(S(=O)(=O)Nc2cccc(Cl)c2)c2cc([N+](=O)[O-])ccc21	ZINC000020558006	523402618	/nfs/dbraw/zinc/40/26/18/523402618.db2.gz	SOKKIGNXIHISNQ-UHFFFAOYSA-N	0	2	423.834	3.177	50	5		HGBALN
COc1cc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)c(OC)cc1Cl	ZINC000013895954	558891245	/nfs/dbraw/zinc/89/12/45/558891245.db2.gz	OVHKEVPZSOLSIF-HWKANZROSA-N	0	2	419.777	3.485	50	5		HGBALN
Cc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2cccc([N+](=O)[O-])c2)c(=O)o1	ZINC000016756405	569262306	/nfs/dbraw/zinc/26/23/06/569262306.db2.gz	UCYXZQFSDNYZDO-UHFFFAOYSA-N	0	2	413.382	3.098	50	5		HGBALN
O=C1[C@@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C(O)N1c1cccc([N+](=O)[O-])c1	ZINC000103559244	560843234	/nfs/dbraw/zinc/84/32/34/560843234.db2.gz	VKJQQNNZECEUED-DZGCQCFKSA-N	0	2	406.181	3.194	50	5		HGBALN
O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1cc(Cl)cc(Cl)c1	ZINC000103563653	560843355	/nfs/dbraw/zinc/84/33/55/560843355.db2.gz	HYFHXRTXODHYDI-UKRRQHHQSA-N	0	2	406.181	3.194	50	5		HGBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1	ZINC000002814704	568812246	/nfs/dbraw/zinc/81/22/46/568812246.db2.gz	LXTFQATVFYADAB-UHFFFAOYSA-N	0	2	410.864	3.491	50	5		HGBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(Br)cc3)o2)[nH]1	ZINC000030840499	568895228	/nfs/dbraw/zinc/89/52/28/568895228.db2.gz	FTMHUVKYFDNPNO-ALCCZGGFSA-N	0	2	404.176	3.164	50	5		HGBALN
Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1C	ZINC000035352892	569033459	/nfs/dbraw/zinc/03/34/59/569033459.db2.gz	XNLADXUZAHSHCZ-GOSISDBHSA-N	0	2	412.471	3.349	50	5		HGBALN
COc1cc2nc(C(Cl)=Cc3ccc(O)c([N+](=O)[O-])c3)[nH]c(=O)c2cc1OC	ZINC000007502909	569243416	/nfs/dbraw/zinc/24/34/16/569243416.db2.gz	MIPIXOXXMBHIRF-WZUFQYTHSA-N	0	2	403.778	3.291	50	5		HGBALN
CCOc1ccc(-c2nnc(NS(=O)(=O)c3c(C)ccc([N+](=O)[O-])c3C)o2)cc1	ZINC000170609123	569244918	/nfs/dbraw/zinc/24/49/18/569244918.db2.gz	KKMRHGDUXIKWBD-UHFFFAOYSA-N	0	2	418.431	3.461	50	5		HGBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1	ZINC000002804745	568811544	/nfs/dbraw/zinc/81/15/44/568811544.db2.gz	MIEFEGQSRDWWKC-UHFFFAOYSA-N	0	2	410.814	3.433	50	5		HGBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(C)cc1	ZINC000030840484	568895224	/nfs/dbraw/zinc/89/52/24/568895224.db2.gz	OJTCGXRVFGFCTD-CLFYSBASSA-N	0	2	409.398	3.038	50	5		HGBALN
CCOC(=O)CCCOc1cc([N+](=O)[O-])c([C@H](C)NC(=O)C(F)(F)F)cc1OC	ZINC000043214663	569012941	/nfs/dbraw/zinc/01/29/41/569012941.db2.gz	VJJPGRANBSTQRO-JTQLQIEISA-N	0	2	422.356	3.065	50	5		HGBALN
O=C1CCCN1c1cccc(NS(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)c1	ZINC000253426942	569368323	/nfs/dbraw/zinc/36/83/23/569368323.db2.gz	JIKWPKSUZJTBAL-UHFFFAOYSA-N	0	2	413.814	3.315	50	5		HGBALN
Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1C	ZINC000035352894	569033476	/nfs/dbraw/zinc/03/34/76/569033476.db2.gz	XNLADXUZAHSHCZ-SFHVURJKSA-N	0	2	412.471	3.349	50	5		HGBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)no1	ZINC000001772151	569052333	/nfs/dbraw/zinc/05/23/33/569052333.db2.gz	KPYXDXOILLVWKC-UHFFFAOYSA-N	0	2	408.417	3.006	50	5		HGBALN
COc1cccc(C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S2)c1	ZINC000006510436	569062148	/nfs/dbraw/zinc/06/21/48/569062148.db2.gz	NAPLPFMAMQEVEA-INIZCTEOSA-N	0	2	415.427	3.029	50	5		HGBALN
Cn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c1=O	ZINC000101495238	560796347	/nfs/dbraw/zinc/79/63/47/560796347.db2.gz	OZPOVNWPJRKRLR-INIZCTEOSA-N	0	2	424.438	3.045	50	5		HGBALN
Cn1c(=O)[nH]c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c1O	ZINC000101495238	560796349	/nfs/dbraw/zinc/79/63/49/560796349.db2.gz	OZPOVNWPJRKRLR-INIZCTEOSA-N	0	2	424.438	3.045	50	5		HGBALN
O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2O)C1=O)Nc1ccccc1F	ZINC000057469341	568838274	/nfs/dbraw/zinc/83/82/74/568838274.db2.gz	NYKNFBYEAOOPEY-NVNXTCNLSA-N	0	2	417.374	3.115	50	5		HGBALN
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1[N+](=O)[O-]	ZINC000002080138	571305770	/nfs/dbraw/zinc/30/57/70/571305770.db2.gz	ADZVMYNHHILLHA-UHFFFAOYSA-N	0	2	418.456	3.413	50	5		HGBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc([N+](=O)[O-])s1	ZINC000004417351	558525656	/nfs/dbraw/zinc/52/56/56/558525656.db2.gz	PTDRYBSRDNEZRV-UHFFFAOYSA-N	0	2	410.458	3.166	50	5		HGBALN
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	ZINC000005150689	559253640	/nfs/dbraw/zinc/25/36/40/559253640.db2.gz	GCXLVHLWTOHWTM-UHFFFAOYSA-N	0	2	403.338	3.373	50	5		HGBALN
CCCCOc1ccc(N2C(=O)[C@@H]3C(c4ccc([N+](=O)[O-])cc4)=NO[C@@H]3C2=O)cc1	ZINC000100840992	560759795	/nfs/dbraw/zinc/75/97/95/560759795.db2.gz	SKEXRTWFRRASLF-MJGOQNOKSA-N	0	2	409.398	3.066	50	5		HGBALN
COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)cc1Br	ZINC000000850484	568711402	/nfs/dbraw/zinc/71/14/02/568711402.db2.gz	GPXBVUSFLANNCZ-UHFFFAOYSA-N	0	2	417.237	3.175	50	5		HGBALN
O=[N+]([O-])c1ccn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1	ZINC000002731541	568804878	/nfs/dbraw/zinc/80/48/78/568804878.db2.gz	LQYKQGZZAOMTPV-UHFFFAOYSA-N	0	2	416.854	3.333	50	5		HGBALN
Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002805092	568811043	/nfs/dbraw/zinc/81/10/43/568811043.db2.gz	YZBLRWMVKGYURQ-UHFFFAOYSA-N	0	2	404.423	3.396	50	5		HGBALN
O=C(Nc1cccc(NS(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])c1)c1ccco1	ZINC000012557126	568856139	/nfs/dbraw/zinc/85/61/39/568856139.db2.gz	GKJYLPMOPOCJIW-UHFFFAOYSA-N	0	2	405.363	3.380	50	5		HGBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1	ZINC000009711929	571308291	/nfs/dbraw/zinc/30/82/91/571308291.db2.gz	LAKDDBWTSZWBAP-UHFFFAOYSA-N	0	2	419.440	3.290	50	5		HGBALN
COc1cccc(OC)c1OC1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1	ZINC000095953080	568668110	/nfs/dbraw/zinc/66/81/10/568668110.db2.gz	PHRUOFLKGHGLPI-UHFFFAOYSA-N	0	2	402.403	3.001	50	5		HGBALN
Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1[N+](=O)[O-]	ZINC000002731534	568804899	/nfs/dbraw/zinc/80/48/99/568804899.db2.gz	YJYUVSCGFUYGBP-UHFFFAOYSA-N	0	2	410.463	3.182	50	5		HGBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccccc1-c1nnc2n1CCCCC2	ZINC000012631465	569402259	/nfs/dbraw/zinc/40/22/59/569402259.db2.gz	CVKNBQVWMOEBPT-UHFFFAOYSA-N	0	2	413.459	3.381	50	5		HGBALN
Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccccn1	ZINC000004354059	558442985	/nfs/dbraw/zinc/44/29/85/558442985.db2.gz	OMPMYIJNHGPYGB-UHFFFAOYSA-N	0	2	412.427	3.351	50	5		HGBALN
O=[N+]([O-])c1ccccc1Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1	ZINC000003878980	568928233	/nfs/dbraw/zinc/92/82/33/568928233.db2.gz	VSTLQLCNUJGJCI-UHFFFAOYSA-N	0	2	413.234	3.406	50	5		HGBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)c1	ZINC000006373293	569045297	/nfs/dbraw/zinc/04/52/97/569045297.db2.gz	UCJAJFLALSZLRT-UHFFFAOYSA-N	0	2	410.814	3.433	50	5		HGBALN
COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1cc(C)ccc1[N+](=O)[O-]	ZINC000036612363	569208922	/nfs/dbraw/zinc/20/89/22/569208922.db2.gz	KZSTUVREULLFRV-KSSFIOAISA-N	0	2	404.444	3.279	50	5		HGBALN
CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000008920050	571154887	/nfs/dbraw/zinc/15/48/87/571154887.db2.gz	YQIOPCAXGAXWEX-WMLDXEAASA-N	0	2	418.427	3.001	50	5		HGBALN
O=C(NC1CCCCC1)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O	ZINC000004551089	558685494	/nfs/dbraw/zinc/68/54/94/558685494.db2.gz	CDWOQYBFMWFVAI-SFHVURJKSA-N	0	2	417.849	3.283	50	5		HGBALN
COc1ccc(-c2n[nH]c(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1OC	ZINC000008116866	568492089	/nfs/dbraw/zinc/49/20/89/568492089.db2.gz	DKXJHOJXCFXTJI-UHFFFAOYSA-N	0	2	403.782	3.303	50	5		HGBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)no1	ZINC000002821457	568812150	/nfs/dbraw/zinc/81/21/50/568812150.db2.gz	OXTGIOMNORBLHV-UHFFFAOYSA-N	0	2	416.415	3.253	50	5		HGBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000002895901	571307445	/nfs/dbraw/zinc/30/74/45/571307445.db2.gz	GUTKGMSGEGCJLQ-UHFFFAOYSA-N	0	2	404.429	3.104	50	5		HGBALN
COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(Cl)cc2)c2cc([N+](=O)[O-])ccc21	ZINC000020558008	523402473	/nfs/dbraw/zinc/40/24/73/523402473.db2.gz	FORFVAMLRJSMIX-UHFFFAOYSA-N	0	2	423.834	3.177	50	5		HGBALN
Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1[N+](=O)[O-]	ZINC000002730782	568804693	/nfs/dbraw/zinc/80/46/93/568804693.db2.gz	OZSWZTUXLJDBRS-UHFFFAOYSA-N	0	2	424.490	3.491	50	5		HGBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(C)cc1	ZINC000015009212	569291102	/nfs/dbraw/zinc/29/11/02/569291102.db2.gz	OJTCGXRVFGFCTD-VQHVLOKHSA-N	0	2	409.398	3.450	50	5		HGBALN
CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000008920057	571155178	/nfs/dbraw/zinc/15/51/78/571155178.db2.gz	YQIOPCAXGAXWEX-YOEHRIQHSA-N	0	2	418.427	3.001	50	5		HGBALN
CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)nn1	ZINC000005204290	560538444	/nfs/dbraw/zinc/53/84/44/560538444.db2.gz	MILZSXMHPPJQQC-UHFFFAOYSA-N	0	2	400.416	3.251	50	5		HGBALN
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(Oc2cc(C)[nH]n2)cc1	ZINC000079103110	569427495	/nfs/dbraw/zinc/42/74/95/569427495.db2.gz	PDTOEYGEHVWAAP-UHFFFAOYSA-N	0	2	404.404	3.228	50	5		HGBALN
Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cccc1[N+](=O)[O-]	ZINC000003991739	571305590	/nfs/dbraw/zinc/30/55/90/571305590.db2.gz	QSTNIUWYTMLALR-UHFFFAOYSA-N	0	2	418.456	3.413	50	5		HGBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000002790493	571307427	/nfs/dbraw/zinc/30/74/27/571307427.db2.gz	ZAPNXIJOKUQUSZ-UHFFFAOYSA-N	0	2	404.429	3.104	50	5		HGBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1cccc(C)c1	ZINC000004501663	558615237	/nfs/dbraw/zinc/61/52/37/558615237.db2.gz	HWDGEJCNMJZYLI-SOFGYWHQSA-N	0	2	409.398	3.450	50	5		HGBALN
COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc([N+](=O)[O-])c(C)c1	ZINC000013961489	559013276	/nfs/dbraw/zinc/01/32/76/559013276.db2.gz	BHWUYDNBPCLKOD-YJBOKZPZSA-N	0	2	404.444	3.279	50	5		HGBALN
O=C1[C@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C(O)N1c1cccc([N+](=O)[O-])c1	ZINC000103559238	560843297	/nfs/dbraw/zinc/84/32/97/560843297.db2.gz	VKJQQNNZECEUED-ZFWWWQNUSA-N	0	2	406.181	3.194	50	5		HGBALN
O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1cc(Cl)cc(Cl)c1	ZINC000103563664	560843303	/nfs/dbraw/zinc/84/33/03/560843303.db2.gz	HYFHXRTXODHYDI-ZFWWWQNUSA-N	0	2	406.181	3.194	50	5		HGBALN
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCCC1	ZINC000095447975	568612407	/nfs/dbraw/zinc/61/24/07/568612407.db2.gz	PPPCRCUISJMVQA-UHFFFAOYSA-N	0	2	413.459	3.247	50	5		HGBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1	ZINC000003295873	568874945	/nfs/dbraw/zinc/87/49/45/568874945.db2.gz	PSIVUIKEORRZHK-UHFFFAOYSA-N	0	2	413.459	3.381	50	5		HGBALN
O=C1N/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Br)cc1	ZINC000016115918	569029052	/nfs/dbraw/zinc/02/90/52/569029052.db2.gz	KZKOEKRPGBIJBX-NTUHNPAUSA-N	0	2	418.203	3.156	50	5		HGBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c1	ZINC000006373292	569045320	/nfs/dbraw/zinc/04/53/20/569045320.db2.gz	FYIOYUJLPNKESB-UHFFFAOYSA-N	0	2	410.814	3.433	50	5		HGBALN
CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	ZINC000009217974	571237695	/nfs/dbraw/zinc/23/76/95/571237695.db2.gz	RQESNWUFSNMXFW-UHFFFAOYSA-N	0	2	417.365	3.051	50	5		HGBALN
CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)s2)on1	ZINC000020994798	568656390	/nfs/dbraw/zinc/65/63/90/568656390.db2.gz	KGGOJBPUQYTNCL-UHFFFAOYSA-N	0	2	423.428	3.289	50	5		HGBALN
Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000006373261	569045316	/nfs/dbraw/zinc/04/53/16/569045316.db2.gz	NSCXENSANYQONJ-UHFFFAOYSA-N	0	2	404.423	3.396	50	5		HGBALN
Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1[N+](=O)[O-]	ZINC000002827537	571308733	/nfs/dbraw/zinc/30/87/33/571308733.db2.gz	VGPOFLHUTYLPRV-UHFFFAOYSA-N	0	2	418.456	3.413	50	5		HGBALN
Cc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000016756408	558805760	/nfs/dbraw/zinc/80/57/60/558805760.db2.gz	USWHLEAYOYEPFZ-UHFFFAOYSA-N	0	2	413.382	3.098	50	5		HGBALN
O=C1[C@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C(O)N1c1ccc([N+](=O)[O-])cc1	ZINC000101039268	560767123	/nfs/dbraw/zinc/76/71/23/560767123.db2.gz	SDGHOJSHRSGDFO-HIFRSBDPSA-N	0	2	406.181	3.194	50	5		HGBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)c1	ZINC000006270373	569036249	/nfs/dbraw/zinc/03/62/49/569036249.db2.gz	MSQVFCUROBQDDD-UHFFFAOYSA-N	0	2	410.814	3.433	50	5		HGBALN
COc1ccc(S(=O)(=O)Nc2nc3c(cc(F)cc3F)s2)cc1[N+](=O)[O-]	ZINC000006623201	569075124	/nfs/dbraw/zinc/07/51/24/569075124.db2.gz	QVHAGAKMKJZEQC-UHFFFAOYSA-N	0	2	401.372	3.292	50	5		HGBALN
COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1cc(C)ccc1[N+](=O)[O-]	ZINC000036612362	569208900	/nfs/dbraw/zinc/20/89/00/569208900.db2.gz	KZSTUVREULLFRV-KBXCAEBGSA-N	0	2	404.444	3.279	50	5		HGBALN
O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1[N+](=O)[O-]	ZINC000037342263	569261226	/nfs/dbraw/zinc/26/12/26/569261226.db2.gz	RTCIRHFUXSPWHJ-OVCLIPMQSA-N	0	2	401.356	3.445	50	5		HGBALN
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O	ZINC000035877061	569063874	/nfs/dbraw/zinc/06/38/74/569063874.db2.gz	LWFHKGBDMPFXCS-UHFFFAOYSA-N	0	2	417.377	3.349	50	5		HGBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(I)c1	ZINC000001217996	568824947	/nfs/dbraw/zinc/82/49/47/568824947.db2.gz	AAAHEVGZGBNKFN-UHFFFAOYSA-N	0	2	404.185	3.000	50	5		HGBALN
COc1ccc(C2=NC(=O)[C@@H](CC(=O)Nc3cc([N+](=O)[O-])ccc3OC)S2)cc1	ZINC000006886474	569169626	/nfs/dbraw/zinc/16/96/26/569169626.db2.gz	PSMDJUMPQOYKQQ-MRXNPFEDSA-N	0	2	415.427	3.029	50	5		HGBALN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1cccc(C)c1	ZINC000009234663	569391979	/nfs/dbraw/zinc/39/19/79/569391979.db2.gz	GPWYDNNIGMJTMB-VQHVLOKHSA-N	0	2	423.425	3.428	50	5		HGBALN
Cc1cc(NS(=O)(=O)c2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)no1	ZINC000012275568	569399961	/nfs/dbraw/zinc/39/99/61/569399961.db2.gz	PCUQUOHMUABWDD-UHFFFAOYSA-N	0	2	419.375	3.344	50	5		HGBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1	ZINC000002646688	568795376	/nfs/dbraw/zinc/79/53/76/568795376.db2.gz	RUJIEOKWPQAKCC-UHFFFAOYSA-N	0	2	419.459	3.030	50	5		HGBALN
CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000008920063	571155276	/nfs/dbraw/zinc/15/52/76/571155276.db2.gz	YQIOPCAXGAXWEX-RHSMWYFYSA-N	0	2	418.427	3.001	50	5		HGBALN
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1[N+](=O)[O-]	ZINC000001771524	571308171	/nfs/dbraw/zinc/30/81/71/571308171.db2.gz	LGHQGQPZYBTEES-UHFFFAOYSA-N	0	2	418.456	3.413	50	5		HGBALN
Cn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101495354	560796397	/nfs/dbraw/zinc/79/63/97/560796397.db2.gz	QKDVXUUZJUYWJM-INIZCTEOSA-N	0	2	424.438	3.045	50	5		HGBALN
Cn1c(=O)[nH]c(=O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c1O	ZINC000101495354	560796398	/nfs/dbraw/zinc/79/63/98/560796398.db2.gz	QKDVXUUZJUYWJM-INIZCTEOSA-N	0	2	424.438	3.045	50	5		HGBALN
CCOc1ccc2nc(NS(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)sc2c1	ZINC000024773536	568462286	/nfs/dbraw/zinc/46/22/86/568462286.db2.gz	QMAYFUNVHUSASE-UHFFFAOYSA-N	0	2	409.445	3.413	50	5		HGBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCc1ccccc1	ZINC000004173506	568922101	/nfs/dbraw/zinc/92/21/01/568922101.db2.gz	IQCOYHDUIDQJPA-VQHVLOKHSA-N	0	2	409.398	3.184	50	5		HGBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(COc3cccc(Cl)c3)c2)c1	ZINC000006270376	569036234	/nfs/dbraw/zinc/03/62/34/569036234.db2.gz	DHVWUYFDCBKWTJ-UHFFFAOYSA-N	0	2	408.823	3.282	50	5		HGBALN
O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000037342264	569261375	/nfs/dbraw/zinc/26/13/75/569261375.db2.gz	JHPYOKPTYDOYLW-OVCLIPMQSA-N	0	2	401.356	3.445	50	5		HGBALN
COCCNc1cc(C(=O)c2cc(Cl)ccc2O)cn2c(=O)c3ccccc3nc12	ZINC000009578691	571270143	/nfs/dbraw/zinc/27/01/43/571270143.db2.gz	ACKSIVJIZDCJRS-UHFFFAOYSA-N	0	2	423.856	3.496	50	5		HGBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1[N+](=O)[O-]	ZINC000002074711	571307416	/nfs/dbraw/zinc/30/74/16/571307416.db2.gz	ALDJFDHGODKXSF-UHFFFAOYSA-N	0	2	404.429	3.104	50	5		HGBALN
COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc([N+](=O)[O-])c(C)c1	ZINC000013961488	559013034	/nfs/dbraw/zinc/01/30/34/559013034.db2.gz	BHWUYDNBPCLKOD-MAUKXSAKSA-N	0	2	404.444	3.279	50	5		HGBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cc1	ZINC000002767743	568807632	/nfs/dbraw/zinc/80/76/32/568807632.db2.gz	CVIVCFPMZODEFL-UHFFFAOYSA-N	0	2	410.814	3.433	50	5		HGBALN
COC(=O)Cn1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)c2cc([N+](=O)[O-])ccc21	ZINC000020558032	523402451	/nfs/dbraw/zinc/40/24/51/523402451.db2.gz	QTUSABNVFCKKIP-UHFFFAOYSA-N	0	2	417.443	3.140	50	5		HGBALN
CNc1nc(Nc2ccccc2[N+](=O)[O-])nc(OC(C(F)(F)F)C(F)(F)F)n1	ZINC000009554179	557701790	/nfs/dbraw/zinc/70/17/90/557701790.db2.gz	NKIBMAZAZPPCAP-UHFFFAOYSA-N	0	2	412.250	3.437	50	5		HGBALN
Cc1c([N+](=O)[O-])cnn1CCc1nnc(Nc2ccn(Cc3ccccc3)n2)s1	ZINC000002731049	568804378	/nfs/dbraw/zinc/80/43/78/568804378.db2.gz	WVAWZYLYGQKSJH-UHFFFAOYSA-N	0	2	410.463	3.182	50	5		HGBALN
O=[N+]([O-])c1cnn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c1	ZINC000002731151	568804423	/nfs/dbraw/zinc/80/44/23/568804423.db2.gz	QZOWVNKNSXOYCZ-UHFFFAOYSA-N	0	2	416.854	3.333	50	5		HGBALN
CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000008920067	571155196	/nfs/dbraw/zinc/15/51/96/571155196.db2.gz	YQIOPCAXGAXWEX-PBHICJAKSA-N	0	2	418.427	3.001	50	5		HGBALN
COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc([N+](=O)[O-])c(C)c1	ZINC000013961487	559012004	/nfs/dbraw/zinc/01/20/04/559012004.db2.gz	BHWUYDNBPCLKOD-QAPCUYQASA-N	0	2	404.444	3.279	50	5		HGBALN
Cc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000002762844	568807105	/nfs/dbraw/zinc/80/71/05/568807105.db2.gz	BRFRNNRNIWKASG-UHFFFAOYSA-N	0	2	404.423	3.396	50	5		HGBALN
Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1	ZINC000036144289	569097721	/nfs/dbraw/zinc/09/77/21/569097721.db2.gz	MNJOBZVDZSUCLN-SXGWCWSVSA-N	0	2	413.411	3.284	50	5		HGBALN
COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccccn1	ZINC000005392683	560625490	/nfs/dbraw/zinc/62/54/90/560625490.db2.gz	IEKJPDAZTZVGKH-UHFFFAOYSA-N	0	2	413.411	3.030	50	5		HGBALN
Cn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101495357	560796354	/nfs/dbraw/zinc/79/63/54/560796354.db2.gz	QKDVXUUZJUYWJM-MRXNPFEDSA-N	0	2	424.438	3.045	50	5		HGBALN
Cn1c(=O)[nH]c(=O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1O	ZINC000101495357	560796355	/nfs/dbraw/zinc/79/63/55/560796355.db2.gz	QKDVXUUZJUYWJM-MRXNPFEDSA-N	0	2	424.438	3.045	50	5		HGBALN
CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)s2)on1	ZINC000020994801	568656501	/nfs/dbraw/zinc/65/65/01/568656501.db2.gz	XGXCDWLEEDGFFX-UHFFFAOYSA-N	0	2	423.428	3.289	50	5		HGBALN
COc1cccc(C2=NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S2)c1	ZINC000006510437	569062104	/nfs/dbraw/zinc/06/21/04/569062104.db2.gz	NAPLPFMAMQEVEA-MRXNPFEDSA-N	0	2	415.427	3.029	50	5		HGBALN
COc1ccc(C2=NC(=O)[C@H](CC(=O)Nc3cc([N+](=O)[O-])ccc3OC)S2)cc1	ZINC000006886473	569169654	/nfs/dbraw/zinc/16/96/54/569169654.db2.gz	PSMDJUMPQOYKQQ-INIZCTEOSA-N	0	2	415.427	3.029	50	5		HGBALN
COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1cc(C)ccc1[N+](=O)[O-]	ZINC000036612365	569208897	/nfs/dbraw/zinc/20/88/97/569208897.db2.gz	KZSTUVREULLFRV-KDOFPFPSSA-N	0	2	404.444	3.279	50	5		HGBALN
CC(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)s1	ZINC000089856622	569267299	/nfs/dbraw/zinc/26/72/99/569267299.db2.gz	BTVJSNGQOLZVIW-UHFFFAOYSA-N	0	2	421.298	3.208	50	5		HGBALN
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc([N+](=O)[O-])c(O)c1	ZINC000017863429	560729775	/nfs/dbraw/zinc/72/97/75/560729775.db2.gz	YKJCMRVVTYPJNS-UHFFFAOYSA-N	0	2	422.235	3.082	50	5		HGBALN
Cc1cc([N+](=O)[O-])nn1CCc1nnc(Nc2ccn(Cc3ccccc3)n2)s1	ZINC000002730838	568804835	/nfs/dbraw/zinc/80/48/35/568804835.db2.gz	VVHZZNMHGCPMSS-UHFFFAOYSA-N	0	2	410.463	3.182	50	5		HGBALN
CCOC(=O)CCCOc1cc([N+](=O)[O-])c([C@@H](C)NC(=O)C(F)(F)F)cc1OC	ZINC000043214662	569012954	/nfs/dbraw/zinc/01/29/54/569012954.db2.gz	VJJPGRANBSTQRO-SNVBAGLBSA-N	0	2	422.356	3.065	50	5		HGBALN
O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000036046696	569081477	/nfs/dbraw/zinc/08/14/77/569081477.db2.gz	MLRDPANLJCFTAT-NVNXTCNLSA-N	0	2	401.356	3.445	50	5		HGBALN
O=C(NC1CCCCC1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O	ZINC000004551090	558685384	/nfs/dbraw/zinc/68/53/84/558685384.db2.gz	CDWOQYBFMWFVAI-GOSISDBHSA-N	0	2	417.849	3.283	50	5		HGBALN
Nc1ccc(NS(=O)(=O)c2c(Cl)ccc([N+](=O)[O-])c2Cl)cc1[N+](=O)[O-]	ZINC000408518598	559213557	/nfs/dbraw/zinc/21/35/57/559213557.db2.gz	PQDYYNRFTCUMCX-UHFFFAOYSA-N	0	2	407.191	3.193	50	5		HGBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnn(COc3cccc(Cl)c3)c2)cc1	ZINC000002804124	568811429	/nfs/dbraw/zinc/81/14/29/568811429.db2.gz	AHXPIPNTIYUGNW-UHFFFAOYSA-N	0	2	408.823	3.282	50	5		HGBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)cc1	ZINC000002804707	568811572	/nfs/dbraw/zinc/81/15/72/568811572.db2.gz	HONGJULLJVFXJV-UHFFFAOYSA-N	0	2	410.814	3.433	50	5		HGBALN