smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC(=O)N[C@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl	ZINC000004529288	204050725	/nfs/dbraw/zinc/05/07/25/204050725.db2.gz	CJBWWPFIRGISAV-NSHDSACASA-N	-1	3	399.618	3.528	50	5		GHBAHM
C[C@@H](Sc1n[n-]c(-c2cccs2)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000007976485	204256195	/nfs/dbraw/zinc/25/61/95/204256195.db2.gz	JKRSNAVZEGXGAL-SECBINFHSA-N	-1	3	375.435	3.561	50	5		GHBAHM
O=C(COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)c1cccc([N+](=O)[O-])c1	ZINC000004824795	204079398	/nfs/dbraw/zinc/07/93/98/204079398.db2.gz	YZJNSTNSIMRACX-UHFFFAOYSA-N	-1	3	391.335	3.822	50	5		GHBAHM
O=C(COc1cc([O-])c2c(c1)oc1ccccc1c2=O)c1cccc([N+](=O)[O-])c1	ZINC000004824795	204079403	/nfs/dbraw/zinc/07/94/03/204079403.db2.gz	YZJNSTNSIMRACX-UHFFFAOYSA-N	-1	3	391.335	3.822	50	5		GHBAHM
O=[N+]([O-])c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000005570025	204140866	/nfs/dbraw/zinc/14/08/66/204140866.db2.gz	KSDJEIGXPBDDDH-UHFFFAOYSA-N	-1	3	391.630	3.812	50	5		GHBAHM
CCC[C@@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000006265239	204172058	/nfs/dbraw/zinc/17/20/58/204172058.db2.gz	OCODTJGXQSVHEI-MEBBXXQBSA-N	-1	3	376.438	3.633	50	5		GHBAHM
Cc1cc(OC(=O)CC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)[n-]1	ZINC000004248400	862902066	/nfs/dbraw/zinc/90/20/66/862902066.db2.gz	XKODTYDAWHVCAM-UHFFFAOYSA-N	-1	3	378.384	3.719	50	5		GHBAHM
O=C(NC(=S)[N-]c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000004058883	204025518	/nfs/dbraw/zinc/02/55/18/204025518.db2.gz	ZWNJCKBNBVLZIM-UHFFFAOYSA-N	-1	3	387.314	3.880	50	5		GHBAHM
CCC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000006265385	204173050	/nfs/dbraw/zinc/17/30/50/204173050.db2.gz	OCODTJGXQSVHEI-ZUZCIYMTSA-N	-1	3	376.438	3.633	50	5		GHBAHM
COc1ccc(/C=C/c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000017246366	570930149	/nfs/dbraw/zinc/93/01/49/570930149.db2.gz	UOAQVPQVROKRKU-NYYWCZLTSA-N	-1	3	382.401	3.878	50	5		GHBAHM
CC(C)OCc1ccccc1C[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000028043586	861242202	/nfs/dbraw/zinc/24/22/02/861242202.db2.gz	GAVDMDNBBIZLOF-UHFFFAOYSA-N	-1	3	398.868	3.652	50	5		GHBAHM
O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccc([O-])cc1	ZINC000000793763	570331178	/nfs/dbraw/zinc/33/11/78/570331178.db2.gz	NEJLUUAJKDBJIU-UHFFFAOYSA-N	-1	3	376.324	3.893	50	5		GHBAHM
Cc1nn([C@H](C)c2n[n-]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-]	ZINC000005425150	204131800	/nfs/dbraw/zinc/13/18/00/204131800.db2.gz	POZPFMJTVHRJFL-SNVBAGLBSA-N	-1	3	378.845	3.540	50	5		GHBAHM
COc1ccc(C(C)(C)C)cc1NC(=O)c1n[n-]c([N+](=O)[O-])c1Br	ZINC000005613740	204143059	/nfs/dbraw/zinc/14/30/59/204143059.db2.gz	CJZDXYQAPUSOFR-UHFFFAOYSA-N	-1	3	397.229	3.639	50	5		GHBAHM
COc1ccc(C(C)(C)C)cc1NC(=O)c1[n-]nc([N+](=O)[O-])c1Br	ZINC000005613740	204143064	/nfs/dbraw/zinc/14/30/64/204143064.db2.gz	CJZDXYQAPUSOFR-UHFFFAOYSA-N	-1	3	397.229	3.639	50	5		GHBAHM
Cc1c([C@@H]2CC(c3cccc([O-])c3)=NN2c2ccc([N+](=O)[O-])cc2)cnn1C	ZINC000071785169	205296736	/nfs/dbraw/zinc/29/67/36/205296736.db2.gz	SMFBZKWVKOHAEQ-FQEVSTJZSA-N	-1	3	377.404	3.698	50	5		GHBAHM
Cc1nc(N2CCOCC2)nc([N-]c2cc(Cl)ccc2Cl)c1[N+](=O)[O-]	ZINC000004819127	204080000	/nfs/dbraw/zinc/08/00/00/204080000.db2.gz	UAZZRPNVLHZJMD-UHFFFAOYSA-N	-1	3	384.223	3.580	50	5		GHBAHM
O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)S1	ZINC000001172696	570787639	/nfs/dbraw/zinc/78/76/39/570787639.db2.gz	LWSNWZCXWXXUDO-WUXMJOGZSA-N	-1	3	395.190	3.941	50	5		GHBAHM
CCC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000006265379	204172943	/nfs/dbraw/zinc/17/29/43/204172943.db2.gz	OCODTJGXQSVHEI-BONVTDFDSA-N	-1	3	376.438	3.633	50	5		GHBAHM
O=C(COc1ccc([N+](=O)[O-])cc1)[N-]c1cc(-c2ccc(F)c(F)c2)no1	ZINC000012111655	204371721	/nfs/dbraw/zinc/37/17/21/204371721.db2.gz	MCFWRPLLXAMQDE-UHFFFAOYSA-N	-1	3	375.287	3.546	50	5		GHBAHM
CCn1nccc1[C@@H]1CC(c2cccc([O-])c2)=NN1c1ccc([N+](=O)[O-])cc1	ZINC000071785162	205296587	/nfs/dbraw/zinc/29/65/87/205296587.db2.gz	OUSHGGJUXLTJKI-FQEVSTJZSA-N	-1	3	377.404	3.873	50	5		GHBAHM
Cc1c([C@H]2CC(c3cccc([O-])c3)=NN2c2ccc([N+](=O)[O-])cc2)cnn1C	ZINC000071785170	205297762	/nfs/dbraw/zinc/29/77/62/205297762.db2.gz	SMFBZKWVKOHAEQ-HXUWFJFHSA-N	-1	3	377.404	3.698	50	5		GHBAHM
CCOC(=O)c1c(C)c(C(C)=O)sc1[N-]C(=O)c1ccccc1[N+](=O)[O-]	ZINC000001930561	570450013	/nfs/dbraw/zinc/45/00/13/570450013.db2.gz	XQKUZJNNAPIMFE-UHFFFAOYSA-N	-1	3	376.390	3.596	50	5		GHBAHM
O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccccc1[O-]	ZINC000000754579	570313265	/nfs/dbraw/zinc/31/32/65/570313265.db2.gz	JDADADLFGLSIRG-UHFFFAOYSA-N	-1	3	376.324	3.893	50	5		GHBAHM
CC(=O)Nc1cccc([C@@H](C)OC(=O)c2cnc(-c3cccc([N+](=O)[O-])c3)[n-]2)c1	ZINC000097096143	570892086	/nfs/dbraw/zinc/89/20/86/570892086.db2.gz	ARXFLLAYWXUUJS-GFCCVEGCSA-N	-1	3	394.387	3.861	50	5		GHBAHM
CC(=O)Nc1cccc([C@@H](C)OC(=O)c2c[n-]c(-c3cccc([N+](=O)[O-])c3)n2)c1	ZINC000097096143	570892088	/nfs/dbraw/zinc/89/20/88/570892088.db2.gz	ARXFLLAYWXUUJS-GFCCVEGCSA-N	-1	3	394.387	3.861	50	5		GHBAHM
CCc1cc(=O)[n-]c(-c2cccc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)c2)n1	ZINC000040145475	895167238	/nfs/dbraw/zinc/16/72/38/895167238.db2.gz	FMDKETMEXVRWQU-MDZDMXLPSA-N	-1	3	390.399	3.559	50	5		GHBAHM
O=C1[N-]C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1c1ccccc1	ZINC000004698976	204065526	/nfs/dbraw/zinc/06/55/26/204065526.db2.gz	QQAPUEBVWSGAMA-VBKFSLOCSA-N	-1	3	375.340	3.952	50	5		GHBAHM
COc1ccc([N-]S(=O)(=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)cc1	ZINC000005601766	204141561	/nfs/dbraw/zinc/14/15/61/204141561.db2.gz	OIHUCMKXIXSMKW-UHFFFAOYSA-N	-1	3	391.449	3.759	50	5		GHBAHM
C[C@H](Sc1n[n-]c(-c2cccs2)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000007976482	204256345	/nfs/dbraw/zinc/25/63/45/204256345.db2.gz	JKRSNAVZEGXGAL-VIFPVBQESA-N	-1	3	375.435	3.561	50	5		GHBAHM
CCOc1ccc(-n2nc3ccc([N-]C(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1	ZINC000000830457	570380639	/nfs/dbraw/zinc/38/06/39/570380639.db2.gz	PQSZFCOWIWLBPJ-UHFFFAOYSA-N	-1	3	393.359	3.573	50	5		GHBAHM
C[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	ZINC000013330027	570489867	/nfs/dbraw/zinc/48/98/67/570489867.db2.gz	XOAJVKNOLIWTPH-SECBINFHSA-N	-1	3	375.233	3.941	50	5		GHBAHM
COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(Nc3ccc(C)cc3)n2)c1	ZINC000005177017	204116366	/nfs/dbraw/zinc/11/63/66/204116366.db2.gz	JVHJGSTTZARFCY-UHFFFAOYSA-N	-1	3	396.407	3.780	50	5		GHBAHM
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccncc2)c([N+](=O)[O-])c1[N-]c1ccncc1	ZINC000100446126	570362103	/nfs/dbraw/zinc/36/21/03/570362103.db2.gz	VMHTZVQITDAJSN-UHFFFAOYSA-N	-1	3	397.307	3.688	50	5		GHBAHM
O=C(CSc1n[n-]c(-c2cccs2)n1)Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000005018105	570397419	/nfs/dbraw/zinc/39/74/19/570397419.db2.gz	SASZOAXKKMTAQP-UHFFFAOYSA-N	-1	3	395.853	3.826	50	5		GHBAHM
CCOC(=O)c1c(C)c(C)sc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003075937	862172606	/nfs/dbraw/zinc/17/26/06/862172606.db2.gz	BQUSAWMJNQLFLX-UHFFFAOYSA-N	-1	3	393.377	3.610	50	5		GHBAHM
CCN(CC)c1ccc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)/c(=N/[O-])oc2c1	ZINC000004663578	204060484	/nfs/dbraw/zinc/06/04/84/204060484.db2.gz	IVQIAIOEAFBEFW-XDOYNYLZSA-N	-1	3	396.403	3.729	50	5		GHBAHM
COc1ccc2c(c1OC)C(=O)O[C@H]2[N-]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000005139449	204113626	/nfs/dbraw/zinc/11/36/26/204113626.db2.gz	RNNLNRNOVHPNEB-OAHLLOKOSA-N	-1	3	398.293	3.912	50	5		GHBAHM
CCC[C@@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000006265235	570352457	/nfs/dbraw/zinc/35/24/57/570352457.db2.gz	VLJJZILGQRJLBP-BMIGLBTASA-N	-1	3	376.438	3.870	50	5		GHBAHM
Cc1nn([C@@H](C)c2n[n-]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-]	ZINC000005425108	570588799	/nfs/dbraw/zinc/58/87/99/570588799.db2.gz	POZPFMJTVHRJFL-JTQLQIEISA-N	-1	3	378.845	3.540	50	5		GHBAHM
O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccccc1[O-]	ZINC000004812004	570999156	/nfs/dbraw/zinc/99/91/56/570999156.db2.gz	NELCHDHVXRNTSZ-PKNBQFBNSA-N	-1	3	375.340	3.763	50	5		GHBAHM
CCC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000006265387	570352379	/nfs/dbraw/zinc/35/23/79/570352379.db2.gz	VLJJZILGQRJLBP-ZUZCIYMTSA-N	-1	3	376.438	3.870	50	5		GHBAHM
COc1ccc(C(=O)COc2cc(=O)c3c([O-])c4ccccc4oc-3c2)cc1	ZINC000008487414	570381021	/nfs/dbraw/zinc/38/10/21/570381021.db2.gz	PYWOFTSVPNXJRF-UHFFFAOYSA-N	-1	3	376.364	3.922	50	5	biogenic	GHBAHM
COc1ccc(C(=O)COc2cc([O-])c3c(c2)oc2ccccc2c3=O)cc1	ZINC000008487414	570381022	/nfs/dbraw/zinc/38/10/22/570381022.db2.gz	PYWOFTSVPNXJRF-UHFFFAOYSA-N	-1	3	376.364	3.922	50	5	biogenic	GHBAHM
O=c1[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc2c1cnn2-c1ccccc1	ZINC000002717732	861529952	/nfs/dbraw/zinc/52/99/52/861529952.db2.gz	QNBOILLXJCHVHJ-UHFFFAOYSA-N	-1	3	379.401	3.722	50	5		GHBAHM
COc1ccccc1Cc1nnc([N-]C(=O)c2cccc(C)c2[N+](=O)[O-])s1	ZINC000009489228	898689578	/nfs/dbraw/zinc/68/95/78/898689578.db2.gz	LASSTVUABYXTMN-UHFFFAOYSA-N	-1	3	384.417	3.606	50	5		GHBAHM
O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc([O-])cc1	ZINC000000850640	206328038	/nfs/dbraw/zinc/32/80/38/206328038.db2.gz	HXSOZEPWPTVYBO-UHFFFAOYSA-N	-1	3	376.324	3.893	50	5		GHBAHM
CCOCc1ccc(C[N-]S(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2Cl)cc1	ZINC000095986250	208248326	/nfs/dbraw/zinc/24/83/26/208248326.db2.gz	ZXUDIBHMKMBBLI-UHFFFAOYSA-N	-1	3	398.868	3.572	50	5		GHBAHM
C[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	ZINC000013330029	570489886	/nfs/dbraw/zinc/48/98/86/570489886.db2.gz	XOAJVKNOLIWTPH-VIFPVBQESA-N	-1	3	375.233	3.941	50	5		GHBAHM
O=[N+]([O-])c1cc(CSc2n[n-]c(-c3cccs3)n2)c2c(c1)COCO2	ZINC000006883979	570679258	/nfs/dbraw/zinc/67/92/58/570679258.db2.gz	URDUVOUBTAXGAI-UHFFFAOYSA-N	-1	3	376.419	3.600	50	5		GHBAHM
O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1cccc([O-])c1	ZINC000004371354	570724638	/nfs/dbraw/zinc/72/46/38/570724638.db2.gz	NEPVSKGTUMGMPB-CSKARUKUSA-N	-1	3	375.340	3.763	50	5		GHBAHM
CCOC(=O)c1ccc([N-]c2nc(C)c([N+](=O)[O-])c(NCc3ccco3)n2)cc1	ZINC000038488512	207306653	/nfs/dbraw/zinc/30/66/53/207306653.db2.gz	PTKQVILHAARBCN-UHFFFAOYSA-N	-1	3	397.391	3.819	50	5		GHBAHM
Cc1cc(C(=O)[N-]c2nn3cc(-c4ccccc4)nc3s2)ccc1[N+](=O)[O-]	ZINC000006651262	570520133	/nfs/dbraw/zinc/52/01/33/570520133.db2.gz	WORQSGAXZBFYQF-UHFFFAOYSA-N	-1	3	379.401	3.927	50	5		GHBAHM
O=C([N-]c1ccc(Br)cc1F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000005670914	570796091	/nfs/dbraw/zinc/79/60/91/570796091.db2.gz	WPCJMQLDOCTQHG-UHFFFAOYSA-N	-1	3	384.117	3.657	50	5		GHBAHM
O=C(c1cccc([N+](=O)[O-])c1)N1NC(C2CCCCC2)=C[C@]1([O-])C(F)(F)F	ZINC000004163631	570968133	/nfs/dbraw/zinc/96/81/33/570968133.db2.gz	FNSPRIDGSYIFLI-INIZCTEOSA-N	-1	3	385.342	3.628	50	5		GHBAHM
COc1cc(OC)c([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl	ZINC000104217663	870604637	/nfs/dbraw/zinc/60/46/37/870604637.db2.gz	QHDDUOTUXYMDIV-UHFFFAOYSA-N	-1	3	398.715	3.825	50	5		GHBAHM
COc1cc(/C=C2/CCn3c2nc2ccc([N+](=O)[O-])cc2c3=O)cc(Cl)c1[O-]	ZINC000096759284	206301398	/nfs/dbraw/zinc/30/13/98/206301398.db2.gz	RNDWPIGPUHOIPY-WDZFZDKYSA-N	-1	3	399.790	3.617	50	5		GHBAHM
COc1cc(/C=C2\CCn3c2nc2ccc([N+](=O)[O-])cc2c3=O)cc(Cl)c1[O-]	ZINC000007700603	919804717	/nfs/dbraw/zinc/80/47/17/919804717.db2.gz	RNDWPIGPUHOIPY-IZZDOVSWSA-N	-1	3	399.790	3.617	50	5		GHBAHM
O=C(COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)OCc1ccccc1	ZINC000004083994	206293781	/nfs/dbraw/zinc/29/37/81/206293781.db2.gz	JJQXIGGGPVIKQS-UHFFFAOYSA-N	-1	3	376.364	3.774	50	5	biogenic	GHBAHM
O=C(COc1cc([O-])c2c(c1)oc1ccccc1c2=O)OCc1ccccc1	ZINC000004083994	206293785	/nfs/dbraw/zinc/29/37/85/206293785.db2.gz	JJQXIGGGPVIKQS-UHFFFAOYSA-N	-1	3	376.364	3.774	50	5	biogenic	GHBAHM
O=C([N-]c1nnc(Cc2c[nH]c3ccccc23)s1)c1ccccc1[N+](=O)[O-]	ZINC000001147468	206359586	/nfs/dbraw/zinc/35/95/86/206359586.db2.gz	CBBBNEDZUISKOK-UHFFFAOYSA-N	-1	3	379.401	3.771	50	5		GHBAHM
CCOc1ccc([N-]C(=S)NC(=O)C=Cc2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000003878133	206494737	/nfs/dbraw/zinc/49/47/37/206494737.db2.gz	RJWXQVLZDKIJBS-BJMVGYQFSA-N	-1	3	389.408	3.659	50	5		GHBAHM
COc1cc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)cc2c1OCO2	ZINC000217613187	570371587	/nfs/dbraw/zinc/37/15/87/570371587.db2.gz	OTFWZHKEUPDZKB-UHFFFAOYSA-N	-1	3	375.340	3.967	50	5	biogenic	GHBAHM
O=C(Nc1ccccc1[O-])C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000012564774	570869759	/nfs/dbraw/zinc/86/97/59/570869759.db2.gz	TYCGIWARCGSMSD-UHFFFAOYSA-N	-1	3	375.812	3.809	50	5		GHBAHM
COc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])o3)n2)c(OC)c1	ZINC000004174120	862840671	/nfs/dbraw/zinc/84/06/71/862840671.db2.gz	FXQGGLCGJAWQGO-UHFFFAOYSA-N	-1	3	375.362	3.581	50	5		GHBAHM
Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)cc(-c2nc3ncccc3o2)c1[O-]	ZINC000013946342	207005565	/nfs/dbraw/zinc/00/55/65/207005565.db2.gz	JMHZGTAPBSBYMX-UHFFFAOYSA-N	-1	3	380.316	3.657	50	5		GHBAHM
O=c1[n-]c(=O)c2c([nH]1)OC(c1ccccc1)=C[C@H]2c1cc([N+](=O)[O-])ccc1Cl	ZINC000016477956	208150214	/nfs/dbraw/zinc/15/02/14/208150214.db2.gz	ISSVJQALNOFXIT-ZDUSSCGKSA-N	-1	3	397.774	3.603	50	5		GHBAHM
CC(=O)Nc1cccc([C@H](C)OC(=O)c2cnc(-c3cccc([N+](=O)[O-])c3)[n-]2)c1	ZINC000097096141	208337255	/nfs/dbraw/zinc/33/72/55/208337255.db2.gz	ARXFLLAYWXUUJS-LBPRGKRZSA-N	-1	3	394.387	3.861	50	5		GHBAHM
CC(=O)Nc1cccc([C@H](C)OC(=O)c2c[n-]c(-c3cccc([N+](=O)[O-])c3)n2)c1	ZINC000097096141	208337267	/nfs/dbraw/zinc/33/72/67/208337267.db2.gz	ARXFLLAYWXUUJS-LBPRGKRZSA-N	-1	3	394.387	3.861	50	5		GHBAHM
COc1ccc2c(c1OC)C(=O)O[C@@H]2[N-]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000005139433	570425181	/nfs/dbraw/zinc/42/51/81/570425181.db2.gz	RNNLNRNOVHPNEB-HNNXBMFYSA-N	-1	3	398.293	3.912	50	5		GHBAHM
O=C(Nc1ccc(Cl)cc1Cl)c1n[n-]c([N+](=O)[O-])c1Br	ZINC000005642277	570678289	/nfs/dbraw/zinc/67/82/89/570678289.db2.gz	LPURMQBFCZIIKS-UHFFFAOYSA-N	-1	3	379.985	3.640	50	5		GHBAHM
O=C(Nc1ccc(Cl)cc1Cl)c1[n-]nc([N+](=O)[O-])c1Br	ZINC000005642277	570678294	/nfs/dbraw/zinc/67/82/94/570678294.db2.gz	LPURMQBFCZIIKS-UHFFFAOYSA-N	-1	3	379.985	3.640	50	5		GHBAHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]	ZINC000004140198	570961369	/nfs/dbraw/zinc/96/13/69/570961369.db2.gz	KYMJPRSUWSCQHC-UHFFFAOYSA-N	-1	3	375.450	3.694	50	5		GHBAHM
O=[N+]([O-])c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(OCC(F)F)cc2)c1	ZINC000096013506	208253437	/nfs/dbraw/zinc/25/34/37/208253437.db2.gz	OMXVDQXBCLZOTK-UHFFFAOYSA-N	-1	3	392.767	3.693	50	5		GHBAHM
CCOc1ccc(Nc2nc([N-]c3ccccc3F)nc(N)c2[N+](=O)[O-])cc1	ZINC000005177451	570494043	/nfs/dbraw/zinc/49/40/43/570494043.db2.gz	KRDOKGLTMQGYGU-UHFFFAOYSA-N	-1	3	384.371	3.992	50	5		GHBAHM
O=c1[n-]n(C2CCCCC2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)SCC(=O)N2	ZINC000005632956	570676455	/nfs/dbraw/zinc/67/64/55/570676455.db2.gz	HICMTOVVJSFNBN-MRXNPFEDSA-N	-1	3	388.449	3.777	50	5		GHBAHM
CCc1ccccc1OCc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1	ZINC000005013261	570395396	/nfs/dbraw/zinc/39/53/96/570395396.db2.gz	YLGHMCSLBHDHML-UHFFFAOYSA-N	-1	3	384.417	3.840	50	5		GHBAHM
O=c1[n-]c(Sc2cc(Cl)c3nsnc3c2[N+](=O)[O-])nc2ccccc12	ZINC000005129394	570420496	/nfs/dbraw/zinc/42/04/96/570420496.db2.gz	DNUZZOSVQJYDRB-UHFFFAOYSA-N	-1	3	391.821	3.641	50	5		GHBAHM
CCCc1nnsc1C(=O)[N-]c1nc(-c2cc([N+](=O)[O-])cs2)cs1	ZINC000036709427	570798304	/nfs/dbraw/zinc/79/83/04/570798304.db2.gz	KVACQCRAUJUAHH-UHFFFAOYSA-N	-1	3	381.464	3.836	50	5		GHBAHM
COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(Nc3cccc(C)c3)n2)c1	ZINC000005067201	570410217	/nfs/dbraw/zinc/41/02/17/570410217.db2.gz	JOOGKVHAZIGQSH-UHFFFAOYSA-N	-1	3	396.407	3.780	50	5		GHBAHM
CCOc1cc(OCC)cc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])c1	ZINC000005948433	570807419	/nfs/dbraw/zinc/80/74/19/570807419.db2.gz	TZVHWIYUYNTGDC-UHFFFAOYSA-N	-1	3	389.433	3.519	50	5		GHBAHM
Cc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2n[nH]c(=S)[n-]2)cc1	ZINC000005049320	843412886	/nfs/dbraw/zinc/41/28/86/843412886.db2.gz	NDYUITKNMUIORF-GDNBJRDFSA-N	-1	3	381.417	3.612	50	5		GHBAHM
CNC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCCCC2	ZINC000004326504	570571734	/nfs/dbraw/zinc/57/17/34/570571734.db2.gz	AALYVXBTHZXVAL-UHFFFAOYSA-N	-1	3	379.463	3.599	50	5		GHBAHM
Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCC[C@@H](C)C3)c([O-])n2n1	ZINC000023157574	570920382	/nfs/dbraw/zinc/92/03/82/570920382.db2.gz	ZEIJEQYZXPMRKI-ABAIWWIYSA-N	-1	3	387.465	3.534	50	5		GHBAHM
COc1ccc([N+](=O)[O-])cc1NC(=O)c1[n-]nc2c1CSc1ccccc1-2	ZINC000020902325	210368474	/nfs/dbraw/zinc/36/84/74/210368474.db2.gz	AZJAEFYASZGJDT-UHFFFAOYSA-N	-1	3	382.401	3.852	50	5		GHBAHM
COc1ccc([N+](=O)[O-])cc1NC(=O)c1n[n-]c2c1CSc1ccccc1-2	ZINC000020902325	210368478	/nfs/dbraw/zinc/36/84/78/210368478.db2.gz	AZJAEFYASZGJDT-UHFFFAOYSA-N	-1	3	382.401	3.852	50	5		GHBAHM
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)c1	ZINC000006547522	570472769	/nfs/dbraw/zinc/47/27/69/570472769.db2.gz	NZBLYFZVEJQCEV-UHFFFAOYSA-N	-1	3	394.758	3.746	50	5		GHBAHM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000101079802	570793040	/nfs/dbraw/zinc/79/30/40/570793040.db2.gz	XXTRIVLEFOABPM-UHFFFAOYSA-N	-1	3	383.114	3.917	50	5		GHBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000007776996	571035406	/nfs/dbraw/zinc/03/54/06/571035406.db2.gz	CXKTVDNKOVWHNJ-UHFFFAOYSA-N	-1	3	375.450	3.613	50	5		GHBAHM
O=C([N-]c1nnc(CCCOc2ccccc2)s1)c1ccccc1[N+](=O)[O-]	ZINC000009426449	898682805	/nfs/dbraw/zinc/68/28/05/898682805.db2.gz	GBTALNHFGAYDJT-UHFFFAOYSA-N	-1	3	384.417	3.710	50	5		GHBAHM
O=C([N-]c1nnc(-c2ccc(Br)cc2)o1)c1cccc([N+](=O)[O-])c1	ZINC000004479514	570802186	/nfs/dbraw/zinc/80/21/86/570802186.db2.gz	XWYUFCHFFKJPPT-UHFFFAOYSA-N	-1	3	389.165	3.660	50	5		GHBAHM
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]CC23CC4CC(CC(C4)C2)C3)c1	ZINC000004580380	570909506	/nfs/dbraw/zinc/90/95/06/570909506.db2.gz	KPJPQHHDKSRWGT-UHFFFAOYSA-N	-1	3	384.885	3.743	50	5		GHBAHM
COc1cc2ccccc2cc1C(=O)NC(=S)[N-]c1ccccc1[N+](=O)[O-]	ZINC000004754651	570963567	/nfs/dbraw/zinc/96/35/67/570963567.db2.gz	VNEFANRCHHWAAD-UHFFFAOYSA-N	-1	3	381.413	3.883	50	5		GHBAHM
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1nc(=O)c2c(C)c(C)sc2[n-]1	ZINC000005696291	888378564	/nfs/dbraw/zinc/37/85/64/888378564.db2.gz	SDXHBDGMJZCBKD-ZROIWOOFSA-N	-1	3	399.428	3.613	50	5		GHBAHM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)ccc1Cl	ZINC000007214220	209144877	/nfs/dbraw/zinc/14/48/77/209144877.db2.gz	PKCZBTDXBUUFEP-UHFFFAOYSA-N	-1	3	394.758	3.746	50	5		GHBAHM
CCC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000006265381	570352357	/nfs/dbraw/zinc/35/23/57/570352357.db2.gz	VLJJZILGQRJLBP-BONVTDFDSA-N	-1	3	376.438	3.870	50	5		GHBAHM
CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c([N-]c3ccccc3F)n2)cc1	ZINC000005033420	570401931	/nfs/dbraw/zinc/40/19/31/570401931.db2.gz	RYGYBPYTNGOYDZ-UHFFFAOYSA-N	-1	3	384.371	3.992	50	5		GHBAHM
CCOc1ccc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])cc1Cl	ZINC000004662919	570811528	/nfs/dbraw/zinc/81/15/28/570811528.db2.gz	HDGYXHAPWFXFRC-UHFFFAOYSA-N	-1	3	379.825	3.774	50	5		GHBAHM
Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC[C@@H](C)C3)c([O-])n2n1	ZINC000105732065	570932449	/nfs/dbraw/zinc/93/24/49/570932449.db2.gz	ZEIJEQYZXPMRKI-IAQYHMDHSA-N	-1	3	387.465	3.534	50	5		GHBAHM
O=C(c1cccc([N+](=O)[O-])c1)N1NC(C2CCCCC2)=C[C@@]1([O-])C(F)(F)F	ZINC000004163629	570968053	/nfs/dbraw/zinc/96/80/53/570968053.db2.gz	FNSPRIDGSYIFLI-MRXNPFEDSA-N	-1	3	385.342	3.628	50	5		GHBAHM
COc1ccc(Cc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])c(C)c3)s2)cc1	ZINC000001138489	209305352	/nfs/dbraw/zinc/30/53/52/209305352.db2.gz	VAKFMCPLCAVLFF-UHFFFAOYSA-N	-1	3	384.417	3.606	50	5		GHBAHM
O=c1[n-]c(=O)c2c([nH]1)OC(c1ccccc1)=C[C@@H]2c1cc([N+](=O)[O-])ccc1Cl	ZINC000016477959	211217167	/nfs/dbraw/zinc/21/71/67/211217167.db2.gz	ISSVJQALNOFXIT-CYBMUJFWSA-N	-1	3	397.774	3.603	50	5		GHBAHM
Cc1c([O-])ccc2c(COC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc(=O)oc12	ZINC000010665091	570217656	/nfs/dbraw/zinc/21/76/56/570217656.db2.gz	LIXAKUNWQQESQN-UHFFFAOYSA-N	-1	3	389.747	3.726	50	5		GHBAHM
O=c1[n-]n(C2CCCCC2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)SCC(=O)N2	ZINC000005632960	570676514	/nfs/dbraw/zinc/67/65/14/570676514.db2.gz	HICMTOVVJSFNBN-INIZCTEOSA-N	-1	3	388.449	3.777	50	5		GHBAHM
Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2nc(-c3cccc4ccccc43)cs2)n1	ZINC000005670068	570775937	/nfs/dbraw/zinc/77/59/37/570775937.db2.gz	PKDDHSOYBJXHPP-UHFFFAOYSA-N	-1	3	379.401	3.857	50	5		GHBAHM
Cc1ccccc1-n1c(=O)c2cn[n-]c2nc1SCc1cccc([N+](=O)[O-])c1	ZINC000020663351	210354856	/nfs/dbraw/zinc/35/48/56/210354856.db2.gz	BJOWGSQWALSCBQ-UHFFFAOYSA-N	-1	3	393.428	3.618	50	5		GHBAHM
Cc1ccccc1-n1c(=O)c2c[n-]nc2nc1SCc1cccc([N+](=O)[O-])c1	ZINC000020663351	210354858	/nfs/dbraw/zinc/35/48/58/210354858.db2.gz	BJOWGSQWALSCBQ-UHFFFAOYSA-N	-1	3	393.428	3.618	50	5		GHBAHM
COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1noc2c1COc1ccc(C)cc1-2	ZINC000020509873	210343673	/nfs/dbraw/zinc/34/36/73/210343673.db2.gz	ZKVRUORPLQWKKR-UHFFFAOYSA-N	-1	3	381.344	3.712	50	5		GHBAHM
Cc1ccc([O-])c(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c1	ZINC000020516254	210343199	/nfs/dbraw/zinc/34/31/99/210343199.db2.gz	ZTLHESHHOWPGBG-UHFFFAOYSA-N	-1	3	396.447	3.983	50	5		GHBAHM
O=C([N-]n1c(=O)c2ccccc2nc1C1CCCCC1)c1ccc([N+](=O)[O-])cc1	ZINC000005205975	570507698	/nfs/dbraw/zinc/50/76/98/570507698.db2.gz	UOCUOBMNVNTILH-UHFFFAOYSA-N	-1	3	392.415	3.736	50	5		GHBAHM
Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCC[C@H](C)C3)c([O-])n2n1	ZINC000023157577	570920511	/nfs/dbraw/zinc/92/05/11/570920511.db2.gz	ZEIJEQYZXPMRKI-NHYWBVRUSA-N	-1	3	387.465	3.534	50	5		GHBAHM
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1nc(=O)c2c(C)c(C)sc2[n-]1	ZINC000006419912	842516777	/nfs/dbraw/zinc/51/67/77/842516777.db2.gz	SDXHBDGMJZCBKD-NTEUORMPSA-N	-1	3	399.428	3.613	50	5		GHBAHM
Cc1nc([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc1-c1nccn1C(F)F	ZINC000012757122	210003829	/nfs/dbraw/zinc/00/38/29/210003829.db2.gz	QUPVOWASTBDIGF-UHFFFAOYSA-N	-1	3	385.377	3.932	50	5		GHBAHM
Cc1c(C(=O)[N-]c2nnc(CCC(=O)c3ccccc3)s2)cccc1[N+](=O)[O-]	ZINC000001153173	209307885	/nfs/dbraw/zinc/30/78/85/209307885.db2.gz	IZQUGFVABOXOIW-UHFFFAOYSA-N	-1	3	396.428	3.823	50	5		GHBAHM
COC(=O)c1c([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CCC2	ZINC000001113533	209302548	/nfs/dbraw/zinc/30/25/48/209302548.db2.gz	RQIIBNWPUZDVQE-UHFFFAOYSA-N	-1	3	380.809	3.837	50	5		GHBAHM
Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC(C)CC3)c([O-])n2n1	ZINC000023157582	570920211	/nfs/dbraw/zinc/92/02/11/570920211.db2.gz	QCZAPIVZVWZZGH-OAHLLOKOSA-N	-1	3	387.465	3.534	50	5		GHBAHM
Cc1ccc(-n2ncc3c2nc(SCc2ccc([N+](=O)[O-])cc2)[n-]c3=O)cc1	ZINC000002717883	209379774	/nfs/dbraw/zinc/37/97/74/209379774.db2.gz	TYXZHIFZUPAHRW-UHFFFAOYSA-N	-1	3	393.428	3.618	50	5		GHBAHM
COC(=O)c1cc(C(=O)[N-]c2nnc(C3CCCCC3)s2)cc([N+](=O)[O-])c1	ZINC000016722141	570907933	/nfs/dbraw/zinc/90/79/33/570907933.db2.gz	LXCZTCPXPQRYHB-UHFFFAOYSA-N	-1	3	390.421	3.533	50	5		GHBAHM
CCC(CC)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000006263736	570353631	/nfs/dbraw/zinc/35/36/31/570353631.db2.gz	NGNNQWFIDXYJBW-HNNXBMFYSA-N	-1	3	376.438	3.870	50	5		GHBAHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)cc1	ZINC000012548463	570850392	/nfs/dbraw/zinc/85/03/92/570850392.db2.gz	FODVVUKDKXIHQO-UHFFFAOYSA-N	-1	3	385.401	3.891	50	5		GHBAHM
O=C([N-]N1C(=O)c2ccccc2N[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000005800160	570693731	/nfs/dbraw/zinc/69/37/31/570693731.db2.gz	QKQUMJATQGIOIR-LJQANCHMSA-N	-1	3	388.383	3.506	50	5		GHBAHM
COc1cc(-c2c3cnn(C)c3nc3c4ccc([O-])cc4oc32)cc2c1OCO2	ZINC000253406567	209219760	/nfs/dbraw/zinc/21/97/60/209219760.db2.gz	JBPQEOBNYIAEKH-UHFFFAOYSA-N	-1	3	389.367	3.978	50	5	biogenic	GHBAHM
Cc1nn(C)cc1[C@@H]1CC(c2cccc([O-])c2)=NN1c1ccc([N+](=O)[O-])cc1	ZINC000071785153	211063201	/nfs/dbraw/zinc/06/32/01/211063201.db2.gz	MCLSWRALFABTQH-FQEVSTJZSA-N	-1	3	377.404	3.698	50	5		GHBAHM
CCC[C@@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000006265241	570352420	/nfs/dbraw/zinc/35/24/20/570352420.db2.gz	VLJJZILGQRJLBP-MEBBXXQBSA-N	-1	3	376.438	3.870	50	5		GHBAHM
COc1ccc([N-]S(=O)(=O)c2ccc(NCCC(C)C)c([N+](=O)[O-])c2)cc1	ZINC000089821163	570916286	/nfs/dbraw/zinc/91/62/86/570916286.db2.gz	NDGNMWJKSBEIPZ-UHFFFAOYSA-N	-1	3	393.465	3.862	50	5		GHBAHM
C[C@H](Sc1n[n-]c(-c2cccs2)n1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000008230833	221031931	/nfs/dbraw/zinc/03/19/31/221031931.db2.gz	UGVVNHJGXVJRJJ-QMMMGPOBSA-N	-1	3	393.425	3.700	50	5		GHBAHM
CCOC(=O)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc32)cc1	ZINC000004420695	570755674	/nfs/dbraw/zinc/75/56/74/570755674.db2.gz	KHMFIESLBMIBDL-UHFFFAOYSA-N	-1	3	382.332	3.972	50	5		GHBAHM
Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCC(C)CC3)c([O-])n2n1	ZINC000023157579	570920519	/nfs/dbraw/zinc/92/05/19/570920519.db2.gz	QCZAPIVZVWZZGH-HNNXBMFYSA-N	-1	3	387.465	3.534	50	5		GHBAHM
Cc1ccc(NC(=O)COc2cc(=O)c3c([O-])c4ccccc4oc-3c2)cc1	ZINC000004808402	570406651	/nfs/dbraw/zinc/40/66/51/570406651.db2.gz	CAHPYVMYUREXIV-UHFFFAOYSA-N	-1	3	375.380	3.978	50	5		GHBAHM
Cc1ccc(NC(=O)COc2cc([O-])c3c(c2)oc2ccccc2c3=O)cc1	ZINC000004808402	570406655	/nfs/dbraw/zinc/40/66/55/570406655.db2.gz	CAHPYVMYUREXIV-UHFFFAOYSA-N	-1	3	375.380	3.978	50	5		GHBAHM
O=C([N-]c1nnc(COc2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1	ZINC000000715506	212177174	/nfs/dbraw/zinc/17/71/74/212177174.db2.gz	HNMDQDBTOHJNGX-UHFFFAOYSA-N	-1	3	390.808	3.931	50	5		GHBAHM
O=C([N-]c1nnc(-c2ccc(Br)cc2)o1)c1ccc([N+](=O)[O-])cc1	ZINC000005169699	570491166	/nfs/dbraw/zinc/49/11/66/570491166.db2.gz	OQLSYNBPVJHSOR-UHFFFAOYSA-N	-1	3	389.165	3.660	50	5		GHBAHM
CCn1cc([C@H]2CC(c3cccc([O-])c3)=NN2c2ccc([N+](=O)[O-])cc2)cn1	ZINC000006637209	570511463	/nfs/dbraw/zinc/51/14/63/570511463.db2.gz	LZGQANGVMWZYGK-HXUWFJFHSA-N	-1	3	377.404	3.873	50	5		GHBAHM
Cc1cc(C)n(-c2ccccc2NC(=O)c2n[n-]c3ccc([N+](=O)[O-])cc32)n1	ZINC000025014597	570663955	/nfs/dbraw/zinc/66/39/55/570663955.db2.gz	WSVDUXCEBNUVJM-UHFFFAOYSA-N	-1	3	376.376	3.526	50	5		GHBAHM
O=C1Nc2ccc([N+](=O)[O-])cc2C1(c1ccc([O-])c(F)c1)c1ccc(O)c(F)c1	ZINC000015017004	221326980	/nfs/dbraw/zinc/32/69/80/221326980.db2.gz	GRGRTTGBIAUAGU-UHFFFAOYSA-N	-1	3	398.321	3.571	50	5		GHBAHM
CCC(CC)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000006263739	570353748	/nfs/dbraw/zinc/35/37/48/570353748.db2.gz	NGNNQWFIDXYJBW-OAHLLOKOSA-N	-1	3	376.438	3.870	50	5		GHBAHM
CCc1cc(=O)[n-]c(-c2cccc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)c2)n1	ZINC000046067667	856466338	/nfs/dbraw/zinc/46/63/38/856466338.db2.gz	FMDKETMEXVRWQU-KTKRTIGZSA-N	-1	3	390.399	3.559	50	5		GHBAHM
O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)S1	ZINC000017058753	221376489	/nfs/dbraw/zinc/37/64/89/221376489.db2.gz	LWSNWZCXWXXUDO-SDQBBNPISA-N	-1	3	395.190	3.941	50	5		GHBAHM
Cc1nn(C)cc1[C@H]1CC(c2cccc([O-])c2)=NN1c1ccc([N+](=O)[O-])cc1	ZINC000071785154	222197285	/nfs/dbraw/zinc/19/72/85/222197285.db2.gz	MCLSWRALFABTQH-HXUWFJFHSA-N	-1	3	377.404	3.698	50	5		GHBAHM
Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C2(c3ccc(F)cc3)CCC2)cc1C	ZINC000063347090	222068019	/nfs/dbraw/zinc/06/80/19/222068019.db2.gz	MDCBTNRWFYCLFS-UHFFFAOYSA-N	-1	3	378.425	3.708	50	5		GHBAHM
O=C([N-]N1C(=O)c2ccccc2N[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000005800172	570693529	/nfs/dbraw/zinc/69/35/29/570693529.db2.gz	QKQUMJATQGIOIR-IBGZPJMESA-N	-1	3	388.383	3.506	50	5		GHBAHM
O=C([N-]c1nnc(COc2ccc(Cl)cc2)s1)c1cccc([N+](=O)[O-])c1	ZINC000004696176	570836636	/nfs/dbraw/zinc/83/66/36/570836636.db2.gz	ZLCFGIUTIVPIDX-UHFFFAOYSA-N	-1	3	390.808	3.931	50	5		GHBAHM
CCOc1ccc([N-]C(=S)NC(=O)C=Cc2ccc(C)cc2)c([N+](=O)[O-])c1	ZINC000004889354	570354562	/nfs/dbraw/zinc/35/45/62/570354562.db2.gz	IHOWGNSDOKKWMZ-DHZHZOJOSA-N	-1	3	385.445	3.828	50	5	aggregator	GHBAHM
O=[N+]([O-])c1cc(Br)cnc1Sc1nnc(-c2cccs2)[n-]1	ZINC000004366127	570708792	/nfs/dbraw/zinc/70/87/92/570708792.db2.gz	RKONCXFUWDWHBQ-UHFFFAOYSA-N	-1	3	384.240	3.750	50	5		GHBAHM
O=[N+]([O-])c1cc(Br)cnc1Sc1nc(-c2cccs2)n[n-]1	ZINC000004366127	570708797	/nfs/dbraw/zinc/70/87/97/570708797.db2.gz	RKONCXFUWDWHBQ-UHFFFAOYSA-N	-1	3	384.240	3.750	50	5		GHBAHM
O=[N+]([O-])c1cc(Br)cnc1Sc1n[n-]c(-c2cccs2)n1	ZINC000004366127	570708802	/nfs/dbraw/zinc/70/88/02/570708802.db2.gz	RKONCXFUWDWHBQ-UHFFFAOYSA-N	-1	3	384.240	3.750	50	5		GHBAHM
Cc1noc(C)c1[N-]C(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2onc(C)c21	ZINC000036618359	570759427	/nfs/dbraw/zinc/75/94/27/570759427.db2.gz	KOBKGMYNSNRZBQ-UHFFFAOYSA-N	-1	3	393.359	3.964	50	5		GHBAHM
CCc1nn(Cc2ccccc2)c(CC)c1CNc1cc[n-]c(=O)c1[N+](=O)[O-]	ZINC000864096622	907565974	/nfs/dbraw/zinc/56/59/74/907565974.db2.gz	LUIDUZQGEGGQHO-UHFFFAOYSA-N	-1	3	381.436	3.677	50	5		GHBAHM
Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC[C@H](C)C3)c([O-])n2n1	ZINC000034694746	212162493	/nfs/dbraw/zinc/16/24/93/212162493.db2.gz	ZEIJEQYZXPMRKI-XHDPSFHLSA-N	-1	3	387.465	3.534	50	5		GHBAHM
O=[N+]([O-])c1cccc([N-]c2ncc([N+](=O)[O-])c(Nc3cccc([N+](=O)[O-])c3)n2)c1	ZINC000136958252	570275258	/nfs/dbraw/zinc/27/52/58/570275258.db2.gz	PQRCBZQKQGROMO-UHFFFAOYSA-N	-1	3	397.307	3.688	50	5		GHBAHM
O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccccc1[O-]	ZINC000000975844	212201690	/nfs/dbraw/zinc/20/16/90/212201690.db2.gz	BPJHOUAABXYQDV-UHFFFAOYSA-N	-1	3	376.324	3.893	50	5		GHBAHM
O=C(Nc1ccccc1[O-])C1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000012593553	221211056	/nfs/dbraw/zinc/21/10/56/221211056.db2.gz	LWGKJUSFHZMHQV-UHFFFAOYSA-N	-1	3	375.812	3.809	50	5		GHBAHM
COc1ccc(CCc2nnc([N-]C(=O)c3cccc(C)c3[N+](=O)[O-])s2)cc1	ZINC000009426494	221079741	/nfs/dbraw/zinc/07/97/41/221079741.db2.gz	HLLCYXWISUAROB-UHFFFAOYSA-N	-1	3	398.444	3.801	50	5		GHBAHM
CCC[C@@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000006265233	570353509	/nfs/dbraw/zinc/35/35/09/570353509.db2.gz	OCODTJGXQSVHEI-BMIGLBTASA-N	-1	3	376.438	3.633	50	5		GHBAHM
COc1ccc(Cc2nnc([N-]C(=O)c3cccc(C)c3[N+](=O)[O-])s2)cc1	ZINC000001124608	212219855	/nfs/dbraw/zinc/21/98/55/212219855.db2.gz	VTRJGWLNJCKXAG-UHFFFAOYSA-N	-1	3	384.417	3.606	50	5		GHBAHM
CCOc1ccc2nc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc2c1	ZINC000006270837	570356631	/nfs/dbraw/zinc/35/66/31/570356631.db2.gz	CRGVAIWRSHTTDP-UHFFFAOYSA-N	-1	3	388.361	3.764	50	5		GHBAHM
Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1	ZINC000006828103	570625814	/nfs/dbraw/zinc/62/58/14/570625814.db2.gz	SIHFVHAUDUQOLV-UHFFFAOYSA-N	-1	3	387.465	3.505	50	5		GHBAHM
CN(C)c1cc(F)c(C(=O)[N-]c2nnc(-c3ccsc3)s2)cc1[N+](=O)[O-]	ZINC000253429850	916000059	/nfs/dbraw/zinc/00/00/59/916000059.db2.gz	GYHLLBPUXWBSNP-UHFFFAOYSA-N	-1	3	393.425	3.632	50	5		GHBAHM
NC(=O)c1oc2ccccc2c1[N-]C(=O)c1cc2cc([N+](=O)[O-])ccc2s1	ZINC000004135099	570962346	/nfs/dbraw/zinc/96/23/46/570962346.db2.gz	KQXUEBUVFPMPPH-UHFFFAOYSA-N	-1	3	381.369	3.907	50	5		GHBAHM
O=C([N-]c1cc([N+](=O)[O-])ccc1Br)c1ccc(Br)o1	ZINC000003181301	862238464	/nfs/dbraw/zinc/23/84/64/862238464.db2.gz	VSDPWLMSHIQNHV-UHFFFAOYSA-N	-1	3	389.987	3.965	50	5		GHBAHM
CCn1cc([C@@H]2CC(c3cccc([O-])c3)=NN2c2ccc([N+](=O)[O-])cc2)cn1	ZINC000006637169	570511565	/nfs/dbraw/zinc/51/15/65/570511565.db2.gz	LZGQANGVMWZYGK-FQEVSTJZSA-N	-1	3	377.404	3.873	50	5		GHBAHM
CCCC(=O)N[C@@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl	ZINC000004529290	570841045	/nfs/dbraw/zinc/84/10/45/570841045.db2.gz	CJBWWPFIRGISAV-LLVKDONJSA-N	-1	3	399.618	3.528	50	5		GHBAHM
COc1ccc(OC)c(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])o3)n2)c1	ZINC000004200623	862862188	/nfs/dbraw/zinc/86/21/88/862862188.db2.gz	COUMNKUTQBVRKD-UHFFFAOYSA-N	-1	3	375.362	3.581	50	5		GHBAHM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]Cc1cccc2ccccc21	ZINC000002512873	860222852	/nfs/dbraw/zinc/22/28/52/860222852.db2.gz	SCDUCSSBPVTYAP-UHFFFAOYSA-N	-1	3	376.821	3.880	50	5		GHBAHM
COc1cccc(C(=O)COc2cc([O-])c3c(c2)oc2ccccc2c3=O)c1	ZINC000004083616	212146801	/nfs/dbraw/zinc/14/68/01/212146801.db2.gz	TWQPZNFOCLIDJW-UHFFFAOYSA-N	-1	3	376.364	3.922	50	5	biogenic	GHBAHM
COc1cccc(C(=O)COc2cc(=O)c3c([O-])c4ccccc4oc-3c2)c1	ZINC000004083616	212146799	/nfs/dbraw/zinc/14/67/99/212146799.db2.gz	TWQPZNFOCLIDJW-UHFFFAOYSA-N	-1	3	376.364	3.922	50	5	biogenic	GHBAHM
O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1cnn2c1nc(C1CC1)cc2C(F)F	ZINC000002779281	220564738	/nfs/dbraw/zinc/56/47/38/220564738.db2.gz	YETNCBYKFCCPRN-UHFFFAOYSA-N	-1	3	391.309	3.844	50	5		GHBAHM
Cc1nc(N2CCOCC2)nc([N-]c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]	ZINC000004371289	570724006	/nfs/dbraw/zinc/72/40/06/570724006.db2.gz	OWKBBXMYXXSXCI-UHFFFAOYSA-N	-1	3	384.223	3.580	50	5		GHBAHM