smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1[C@@H](CNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1)[NH+](C)C	ZINC000035681942	569048993	/nfs/dbraw/zinc/04/89/93/569048993.db2.gz	VEKJVHAQJYRCPK-OAHLLOKOSA-N	1	0	415.498	2.681	50	5		HFBARO
CNS(=O)(=O)c1ccc(NC[C@H]2CCC[N@@H+]2CC2CCCCC2)c([N+](=O)[O-])c1	ZINC000072273519	558699202	/nfs/dbraw/zinc/69/92/02/558699202.db2.gz	FPBMTYIIUCTFCY-MRXNPFEDSA-N	1	0	410.540	2.960	50	5		HFBARO
O=[N+]([O-])c1ccc(N2CCN(Cn3nc(C[NH+]4CCCCC4)oc3=S)CC2)cc1	ZINC000025046572	568735716	/nfs/dbraw/zinc/73/57/16/568735716.db2.gz	FTQVROIRBFAZAW-UHFFFAOYSA-N	1	0	418.523	2.879	50	5		HFBARO
COc1cc(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)c([N+](=O)[O-])c(OC)c1OC	ZINC000012772073	568952218	/nfs/dbraw/zinc/95/22/18/568952218.db2.gz	DBFATNGWVVKIBW-OAHLLOKOSA-N	1	0	421.425	2.792	50	5		HFBARO
COc1c2c(cc3c1[C@@H](C[C@@H](O)c1ccc4c(c1)OCO4)[N+](C)(C)CC3)OCO2	ZINC000001824626	569056225	/nfs/dbraw/zinc/05/62/25/569056225.db2.gz	JDIXVBCUSZMZDF-HZPDHXFCSA-N	1	0	400.451	2.950	50	5	biogenic	HFBARO
C[C@@H]1C[C@@H](C)C[NH+](CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1	ZINC000036397888	569171013	/nfs/dbraw/zinc/17/10/13/569171013.db2.gz	SOKHEIFVUHIISD-HZPDHXFCSA-N	1	0	410.540	2.769	50	5		HFBARO
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1[NH2+][C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000253428604	569368631	/nfs/dbraw/zinc/36/86/31/569368631.db2.gz	KHAUBUSPZMYHJE-FHLIZLRMSA-N	1	0	418.494	2.935	50	5		HFBARO
CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1	ZINC000010342219	571301119	/nfs/dbraw/zinc/30/11/19/571301119.db2.gz	CIICEFSCLHQIKF-UHFFFAOYSA-N	1	0	422.489	2.871	50	5		HFBARO
O=C(C[NH2+]C[C@H]1CCCO1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F	ZINC000004917693	559204452	/nfs/dbraw/zinc/20/44/52/559204452.db2.gz	NLJAXPLECHKRMT-CQSZACIVSA-N	1	0	416.409	2.693	50	5		HFBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@@H]1CC[N@@H+](C2CC2)C1	ZINC000048345068	568440945	/nfs/dbraw/zinc/44/09/45/568440945.db2.gz	FPUDHOJMTCQBRF-OAHLLOKOSA-N	1	0	408.524	2.808	50	5		HFBARO
C[NH+](C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000008374056	568995708	/nfs/dbraw/zinc/99/57/08/568995708.db2.gz	YEWBOBUAZANWGS-SFHVURJKSA-N	1	0	411.389	2.947	50	5		HFBARO
C[NH+](C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000008374011	568995713	/nfs/dbraw/zinc/99/57/13/568995713.db2.gz	PLBBENKTWOWIDZ-GOSISDBHSA-N	1	0	411.389	2.947	50	5		HFBARO
CCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000036340232	569141446	/nfs/dbraw/zinc/14/14/46/569141446.db2.gz	SERPOPDKEJRNJA-FQEVSTJZSA-N	1	0	413.522	2.875	50	5		HFBARO
CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3n2C)CC1	ZINC000010342221	571301139	/nfs/dbraw/zinc/30/11/39/571301139.db2.gz	ZLCQMHPFNNJDTR-UHFFFAOYSA-N	1	0	422.489	2.871	50	5		HFBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@@H](O)C[NH+]2CCCCC2)c2ccccc2)cc1	ZINC000004951729	559215671	/nfs/dbraw/zinc/21/56/71/559215671.db2.gz	SKHSYQGEZBRUSI-IBGZPJMESA-N	1	0	419.503	2.637	50	5		HFBARO
CC(=O)Nc1ccc(N[N+](=O)c2ccc(NC(C)=O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]	ZINC000409415936	559250364	/nfs/dbraw/zinc/25/03/64/559250364.db2.gz	NHIPLZABOQSNLA-UHFFFAOYSA-O	1	0	403.331	2.857	50	5		HFBARO
CC[NH+](CC)CCn1c(NC(=O)c2[nH]nc([N+](=O)[O-])c2Cl)nc2ccccc21	ZINC000002764640	568807491	/nfs/dbraw/zinc/80/74/91/568807491.db2.gz	YXJIAIQPVPNFOY-UHFFFAOYSA-N	1	0	405.846	2.915	50	5		HFBARO
COCCNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C	ZINC000012565377	568860025	/nfs/dbraw/zinc/86/00/25/568860025.db2.gz	XSCYYVIUJGVHBL-LJQANCHMSA-N	1	0	404.442	2.825	50	5		HFBARO
Cc1nn(CC(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1[N+](=O)[O-]	ZINC000004127021	568915355	/nfs/dbraw/zinc/91/53/55/568915355.db2.gz	CXSZQZVEAQEGAC-UHFFFAOYSA-N	1	0	401.511	2.521	50	5		HFBARO
COc1ccc(NC(=O)NCCN2CC[N@H+](C)C[C@@H]2c2ccccc2)c([N+](=O)[O-])c1	ZINC000031794271	568931504	/nfs/dbraw/zinc/93/15/04/568931504.db2.gz	DDKSHDYHBQKUCH-HXUWFJFHSA-N	1	0	413.478	2.714	50	5		HFBARO
CC[NH+](CC)C[C@@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1	ZINC000001900871	569057317	/nfs/dbraw/zinc/05/73/17/569057317.db2.gz	IURCDXBVRVEDOC-LJQANCHMSA-N	1	0	421.519	2.801	50	5		HFBARO
CC1CCC(NS(=O)(=O)c2ccc(NCC[NH+]3CCCC3)c([N+](=O)[O-])c2)CC1	ZINC000007187834	569227743	/nfs/dbraw/zinc/22/77/43/569227743.db2.gz	ZYJCETKBLZLVJA-UHFFFAOYSA-N	1	0	410.540	2.960	50	5		HFBARO
CCOC(=O)C1=C(C[N@H+]2C[C@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000032459145	520517153	/nfs/dbraw/zinc/51/71/53/520517153.db2.gz	LJLIJZXNGHHLPB-BIENJYKASA-N	1	0	416.478	2.744	50	5		HFBARO
CC[NH+](CC)[C@H](CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])Cc1ccccc1	ZINC000032814793	520869474	/nfs/dbraw/zinc/86/94/74/520869474.db2.gz	WCDFSFHMVTUYOD-KRWDZBQOSA-N	1	0	420.535	2.868	50	5		HFBARO
CC1(C)CC(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)CC(C)(C)[NH2+]1	ZINC000002800732	568810735	/nfs/dbraw/zinc/81/07/35/568810735.db2.gz	SRHIACMHPAUISZ-UHFFFAOYSA-N	1	0	401.467	2.867	50	5		HFBARO
C[NH+](C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000008374060	568995788	/nfs/dbraw/zinc/99/57/88/568995788.db2.gz	PLBBENKTWOWIDZ-SFHVURJKSA-N	1	0	411.389	2.947	50	5		HFBARO
Cc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc(N2CCCCC2)[nH+]1	ZINC000015838318	569013680	/nfs/dbraw/zinc/01/36/80/569013680.db2.gz	ASPAVVGQAISSMU-UHFFFAOYSA-N	1	0	410.478	2.646	50	5		HFBARO
Cn1cnc([N+](=O)[O-])c1NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000040087067	571157633	/nfs/dbraw/zinc/15/76/33/571157633.db2.gz	JYHXOHHXLTXCSS-UHFFFAOYSA-N	1	0	412.416	2.971	50	5		HFBARO
COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc([N+](=O)[O-])cc2)N(CC[NH+](C)C)C1=O	ZINC000009041752	571214954	/nfs/dbraw/zinc/21/49/54/571214954.db2.gz	ZNWXXNPNQIJFOQ-IBGZPJMESA-N	1	0	423.425	2.817	50	5		HFBARO
O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000230127590	568849609	/nfs/dbraw/zinc/84/96/09/568849609.db2.gz	ITKNGRNWIZTUFD-IFMALSPDSA-N	1	0	424.476	2.876	50	5		HFBARO
CC[N+]1(C[C@H](O)COc2ccc(Br)cc2Br)CCOCC1	ZINC000003180171	568860098	/nfs/dbraw/zinc/86/00/98/568860098.db2.gz	PUORYIGDPXUYRY-ZDUSSCGKSA-N	1	0	424.153	2.818	50	5		HFBARO
CC(C)[C@H](CNC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)[NH+]1CCC(C)CC1	ZINC000031158202	568916171	/nfs/dbraw/zinc/91/61/71/568916171.db2.gz	MBKZPJMUGUHLJW-IBGZPJMESA-N	1	0	418.542	2.578	50	5		HFBARO
Cc1cc[n+](C2=NC(=O)SC2=CNNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000038191547	568977318	/nfs/dbraw/zinc/97/73/18/568977318.db2.gz	AOUHNYZWTCGOFB-UHFFFAOYSA-O	1	0	401.384	2.670	50	5		HFBARO
C[NH+]1CCN(c2nc3ccccc3c(NCCNc3ccc([N+](=O)[O-])cc3)n2)CC1	ZINC000004703348	132283824	/nfs/dbraw/zinc/28/38/24/132283824.db2.gz	JVRHGEVECXBUIE-UHFFFAOYSA-N	1	0	407.478	2.814	50	5		HFBARO
CC[NH+](CC)[C@@H](CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])Cc1ccccc1	ZINC000032814791	520839241	/nfs/dbraw/zinc/83/92/41/520839241.db2.gz	WCDFSFHMVTUYOD-QGZVFWFLSA-N	1	0	420.535	2.868	50	5		HFBARO
Cc1c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C	ZINC000023281501	559078854	/nfs/dbraw/zinc/07/88/54/559078854.db2.gz	WNBHMATWZWWGKF-UHFFFAOYSA-N	1	0	407.474	2.715	50	5		HFBARO
CC(=O)Nc1ccc(C(=O)NCCC[NH+](C)C)c([N+](=O)[O-])c1OCc1ccccc1	ZINC000669369564	569039205	/nfs/dbraw/zinc/03/92/05/569039205.db2.gz	AJJMLFLPHYQYHB-UHFFFAOYSA-N	1	0	414.462	2.814	50	5		HFBARO
CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12	ZINC000169681792	569127747	/nfs/dbraw/zinc/12/77/47/569127747.db2.gz	FBQSPXWNFIGBIB-FPOVZHCZSA-N	1	0	400.523	2.973	50	5		HFBARO
[NH3+]C[C@H](Cc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170606452	569244409	/nfs/dbraw/zinc/24/44/09/569244409.db2.gz	WEGWGVBNAUAERZ-PXNSSMCTSA-N	1	0	403.504	2.956	50	5		HFBARO
COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)N(CC[NH+](C)C)C1=O	ZINC000009215842	571237139	/nfs/dbraw/zinc/23/71/39/571237139.db2.gz	RJIJWOYXODVFAL-IBGZPJMESA-N	1	0	423.425	2.817	50	5		HFBARO
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)N1C=Cc3ccccc3[C@H]21	ZINC000016027770	569027891	/nfs/dbraw/zinc/02/78/91/569027891.db2.gz	LFBANCJFDNIJKX-WCIQWLHISA-N	1	0	417.421	2.808	50	5	biogenic	HFBARO
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H]([NH2+]CCN1CCOCC1)c1ccccc1	ZINC000006785616	569121701	/nfs/dbraw/zinc/12/17/01/569121701.db2.gz	JCJLDFNQQJRTIA-IBGZPJMESA-N	1	0	418.881	2.850	50	5		HFBARO
O=[N+]([O-])c1ccc(N(C[C@@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)cc1	ZINC000004951953	559215629	/nfs/dbraw/zinc/21/56/29/559215629.db2.gz	UUUQDROCQQKEJG-IBGZPJMESA-N	1	0	419.503	2.637	50	5		HFBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@H](O)C[NH+]2CCCCC2)c2ccccc2)cc1	ZINC000004951725	559215638	/nfs/dbraw/zinc/21/56/38/559215638.db2.gz	SKHSYQGEZBRUSI-LJQANCHMSA-N	1	0	419.503	2.637	50	5		HFBARO
CNc1ccc(C(=O)NCCC[N@@H+]2CCN(C)C[C@H]2c2ccccc2)cc1[N+](=O)[O-]	ZINC000248021144	559259956	/nfs/dbraw/zinc/25/99/56/559259956.db2.gz	HZRRYHMFRFAACV-NRFANRHFSA-N	1	0	411.506	2.745	50	5		HFBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N(C[C@@H](O)C[NH+]1CCCCC1)c1ccccc1	ZINC000000864148	568713651	/nfs/dbraw/zinc/71/36/51/568713651.db2.gz	UYVLCSCMMQANCE-SFHVURJKSA-N	1	0	419.503	2.637	50	5		HFBARO
CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12	ZINC000169681791	569127820	/nfs/dbraw/zinc/12/78/20/569127820.db2.gz	FBQSPXWNFIGBIB-CTNGQTDRSA-N	1	0	400.523	2.973	50	5		HFBARO
COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N(CC[NH+](C)C)C1=O	ZINC000008772027	571117209	/nfs/dbraw/zinc/11/72/09/571117209.db2.gz	RJIJWOYXODVFAL-LJQANCHMSA-N	1	0	423.425	2.817	50	5		HFBARO
CCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21	ZINC000020677745	568639673	/nfs/dbraw/zinc/63/96/73/568639673.db2.gz	ZMAMDXJHKUZMMF-UHFFFAOYSA-N	1	0	422.489	2.964	50	5		HFBARO
COc1c2c(cc3c1[C@H](c1nnnn1-c1c(C)cccc1C)[N+](C)(C)CC3)OCO2	ZINC000004028910	568934296	/nfs/dbraw/zinc/93/42/96/568934296.db2.gz	VJJNOKPDUVUYNE-LJQANCHMSA-N	1	0	408.482	2.738	50	5	biogenic	HFBARO
COc1ccc(CN2CC[NH+](CCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1F	ZINC000026257170	569030717	/nfs/dbraw/zinc/03/07/17/569030717.db2.gz	BGCBKMMLNYHMSJ-UHFFFAOYSA-N	1	0	416.453	2.889	50	5		HFBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1	ZINC000017083209	569273031	/nfs/dbraw/zinc/27/30/31/569273031.db2.gz	FDJYVKSKWUNOMD-UHFFFAOYSA-N	1	0	405.520	2.870	50	5		HFBARO
C[NH+](C)[C@@H](CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(F)c1	ZINC000027145237	569283082	/nfs/dbraw/zinc/28/30/82/569283082.db2.gz	KMROKBGRBUDZLG-FQEVSTJZSA-N	1	0	416.453	2.603	50	5		HFBARO
CCOC(=O)C1=C(C[NH+]2C[C@H](C)C[C@@H](C)C2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000252430810	569285500	/nfs/dbraw/zinc/28/55/00/569285500.db2.gz	LJLIJZXNGHHLPB-LPMFXHHGSA-N	1	0	416.478	2.744	50	5		HFBARO
CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000004711714	132285314	/nfs/dbraw/zinc/28/53/14/132285314.db2.gz	HMOSLQLBFCWWOX-UHFFFAOYSA-N	1	0	412.446	2.776	50	5		HFBARO
CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000004712235	132285561	/nfs/dbraw/zinc/28/55/61/132285561.db2.gz	OFBHQIUKAYGLCS-UHFFFAOYSA-N	1	0	412.446	2.776	50	5		HFBARO
O=C(NC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000247379018	559039625	/nfs/dbraw/zinc/03/96/25/559039625.db2.gz	ITKNGRNWIZTUFD-RBBKRZOGSA-N	1	0	424.476	2.876	50	5		HFBARO
C[NH+](C)CCCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000004844314	559179181	/nfs/dbraw/zinc/17/91/81/559179181.db2.gz	BSEGQPBXJHNEMQ-RWCNVDKMSA-N	1	0	422.485	2.990	50	5		HFBARO
C[NH+](C)[C@@H](CNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccco1	ZINC000005688279	560784074	/nfs/dbraw/zinc/78/40/74/560784074.db2.gz	HJMDSBDAQOLIDB-KRWDZBQOSA-N	1	0	408.480	2.687	50	5		HFBARO
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ncccc1[C@H]1CCC[N@H+]1C	ZINC000001102692	568770142	/nfs/dbraw/zinc/77/01/42/568770142.db2.gz	GYSBPRNPMCEKJM-GFCCVEGCSA-N	1	0	423.271	2.663	50	5		HFBARO
CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169681874	569127942	/nfs/dbraw/zinc/12/79/42/569127942.db2.gz	YNIOLZUUIMRWHV-CTNGQTDRSA-N	1	0	412.465	2.733	50	5		HFBARO
CCOC(=O)C1=C(C[N@H+]2C[C@H](C)C[C@H](C)C2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000055226456	569395020	/nfs/dbraw/zinc/39/50/20/569395020.db2.gz	LJLIJZXNGHHLPB-KSMMKXTCSA-N	1	0	416.478	2.744	50	5		HFBARO
CC1(C)CN(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)CC[N@@H+]1Cc1ccccc1	ZINC000095351030	568600983	/nfs/dbraw/zinc/60/09/83/568600983.db2.gz	ZHKMDQZVZPKPEC-UHFFFAOYSA-N	1	0	424.501	2.838	50	5		HFBARO
C[NH+](C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000008374007	568995677	/nfs/dbraw/zinc/99/56/77/568995677.db2.gz	YEWBOBUAZANWGS-GOSISDBHSA-N	1	0	411.389	2.947	50	5		HFBARO
COc1ccc(OC)c(CN2CCN(Cc3cc([N+](=O)[O-])ccc3OC)CC2)c1	ZINC000012909964	569021399	/nfs/dbraw/zinc/02/13/99/569021399.db2.gz	NFOYCVGGUJBOCI-UHFFFAOYSA-N	1	0	401.463	2.938	50	5		HFBARO
O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)cc1NCCOc1ccc(Cl)cc1	ZINC000019537074	569422335	/nfs/dbraw/zinc/42/23/35/569422335.db2.gz	OVHPUJQKOYXOCV-UHFFFAOYSA-N	1	0	420.897	2.853	50	5		HFBARO
O=[N+]([O-])c1cccc(OC[C@H](O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1	ZINC000032769116	527391732	/nfs/dbraw/zinc/39/17/32/527391732.db2.gz	VMCMRLXAJNQLMR-IEBWSBKVSA-N	1	0	400.431	2.943	50	5		HFBARO
CCOC(=O)C1=C(C[NH2+]C2CCCCC2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000004690024	558899527	/nfs/dbraw/zinc/89/95/27/558899527.db2.gz	GFCZIBIAPBZACK-GOSISDBHSA-N	1	0	402.451	2.688	50	5		HFBARO
Cc1ccc(S(=O)(=O)N(C[C@H](O)C[NH+]2CCCC2)c2cccc([N+](=O)[O-])c2)cc1	ZINC000004819767	559068993	/nfs/dbraw/zinc/06/89/93/559068993.db2.gz	OHOHGNWBROFUDY-LJQANCHMSA-N	1	0	419.503	2.555	50	5		HFBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N(C[C@H](O)C[NH+]1CCCCC1)c1ccccc1	ZINC000000864146	568713648	/nfs/dbraw/zinc/71/36/48/568713648.db2.gz	UYVLCSCMMQANCE-GOSISDBHSA-N	1	0	419.503	2.637	50	5		HFBARO
COc1c2c(cc3c1[C@@H](C[C@H](O)c1ccc4c(c1)OCO4)[N+](C)(C)CC3)OCO2	ZINC000001824624	569056231	/nfs/dbraw/zinc/05/62/31/569056231.db2.gz	JDIXVBCUSZMZDF-CVEARBPZSA-N	1	0	400.451	2.950	50	5	biogenic	HFBARO
O=C(NC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000035870216	569063971	/nfs/dbraw/zinc/06/39/71/569063971.db2.gz	BQFUUWIRERBTNI-UNMCSNQZSA-N	1	0	406.486	2.737	50	5		HFBARO
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1[NH2+][C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000253428617	569368611	/nfs/dbraw/zinc/36/86/11/569368611.db2.gz	KHAUBUSPZMYHJE-ZTFGCOKTSA-N	1	0	418.494	2.935	50	5		HFBARO
Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1	ZINC000004686111	558895487	/nfs/dbraw/zinc/89/54/87/558895487.db2.gz	PIDAKPFYXFZVOB-UHFFFAOYSA-N	1	0	421.929	2.866	50	5		HFBARO
COc1ccc(NC(=O)NCCN2CC[N@H+](C)C[C@H]2c2ccccc2)c([N+](=O)[O-])c1	ZINC000034863415	568829771	/nfs/dbraw/zinc/82/97/71/568829771.db2.gz	DDKSHDYHBQKUCH-FQEVSTJZSA-N	1	0	413.478	2.714	50	5		HFBARO
CC(C)[C@@H](CNC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)[NH+]1CCC(C)CC1	ZINC000031158208	568916114	/nfs/dbraw/zinc/91/61/14/568916114.db2.gz	MBKZPJMUGUHLJW-LJQANCHMSA-N	1	0	418.542	2.578	50	5		HFBARO
CC(C)[NH+](CCNS(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(C)C	ZINC000084597265	568951852	/nfs/dbraw/zinc/95/18/52/568951852.db2.gz	LRMPITOYTWSXCU-UHFFFAOYSA-N	1	0	408.318	2.754	50	5		HFBARO
C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC(C)(C)[N@@H+]1CCc2ccccc2C1	ZINC000040080553	571155751	/nfs/dbraw/zinc/15/57/51/571155751.db2.gz	APMQBLCXLLMRAH-MRXNPFEDSA-N	1	0	424.501	2.666	50	5		HFBARO
C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])o1)c1nc2cc3c(cc2s1)OCO3	ZINC000010065947	571294696	/nfs/dbraw/zinc/29/46/96/571294696.db2.gz	SPKPEIPYKYUSGK-UHFFFAOYSA-N	1	0	404.404	2.735	50	5		HFBARO
C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])o1)c1nc2cc3c(cc2s1)OCCO3	ZINC000010065997	571294760	/nfs/dbraw/zinc/29/47/60/571294760.db2.gz	LTTINWWRXQFTTL-UHFFFAOYSA-N	1	0	418.431	2.777	50	5		HFBARO
O=[N+]([O-])c1ccc(N(C[C@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)cc1	ZINC000004951949	559215659	/nfs/dbraw/zinc/21/56/59/559215659.db2.gz	UUUQDROCQQKEJG-LJQANCHMSA-N	1	0	419.503	2.637	50	5		HFBARO
CNc1ccc(C(=O)NCCC[N@@H+]2CCN(C)C[C@@H]2c2ccccc2)cc1[N+](=O)[O-]	ZINC000029999896	568855098	/nfs/dbraw/zinc/85/50/98/568855098.db2.gz	HZRRYHMFRFAACV-OAQYLSRUSA-N	1	0	411.506	2.745	50	5		HFBARO
CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12	ZINC000035894846	569065119	/nfs/dbraw/zinc/06/51/19/569065119.db2.gz	FBQSPXWNFIGBIB-PZJWPPBQSA-N	1	0	400.523	2.973	50	5		HFBARO
C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC(C)(C)[N@@H+]1CCc2ccccc2C1	ZINC000040080551	571155740	/nfs/dbraw/zinc/15/57/40/571155740.db2.gz	APMQBLCXLLMRAH-INIZCTEOSA-N	1	0	424.501	2.666	50	5		HFBARO
COc1ccccc1[C@H](CNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1)[NH+](C)C	ZINC000035681941	132802820	/nfs/dbraw/zinc/80/28/20/132802820.db2.gz	VEKJVHAQJYRCPK-HNNXBMFYSA-N	1	0	415.498	2.681	50	5		HFBARO
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1	ZINC000013946150	558984952	/nfs/dbraw/zinc/98/49/52/558984952.db2.gz	QBHLJDIPRMWSJN-UHFFFAOYSA-N	1	0	412.446	2.694	50	5		HFBARO
CC1CC[NH+](CCCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1	ZINC000018063052	560774520	/nfs/dbraw/zinc/77/45/20/560774520.db2.gz	OUZTXUKXNQRGGS-UHFFFAOYSA-N	1	0	410.540	2.913	50	5		HFBARO
O=C(NCC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000104915166	560856624	/nfs/dbraw/zinc/85/66/24/560856624.db2.gz	UFGBLJSUQVPNNM-JTHBVZDNSA-N	1	0	420.513	2.984	50	5		HFBARO
C[NH+](C)CCNC(=O)c1cccc(CNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	ZINC000058305048	568910179	/nfs/dbraw/zinc/91/01/79/568910179.db2.gz	DMCSMSDMJUCBFM-UHFFFAOYSA-N	1	0	419.869	2.861	50	5		HFBARO
COc1ccc(S(=O)(=O)N(CC[NH+]2CCCC2)Cc2ccccc2)c([N+](=O)[O-])c1	ZINC000083937251	568926650	/nfs/dbraw/zinc/92/66/50/568926650.db2.gz	CGYMODUMBAEFMO-UHFFFAOYSA-N	1	0	419.503	2.890	50	5		HFBARO
Cc1ccc[n+](C2=NC(=O)SC2=CNNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000038191522	568977341	/nfs/dbraw/zinc/97/73/41/568977341.db2.gz	QJZAVPHRUAAORY-UHFFFAOYSA-O	1	0	401.384	2.670	50	5		HFBARO
Cc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc(N2CCCCC2)[nH+]1	ZINC000015838320	569013723	/nfs/dbraw/zinc/01/37/23/569013723.db2.gz	HWRXXJAGFQHVAH-UHFFFAOYSA-N	1	0	410.478	2.646	50	5		HFBARO
CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000035870392	569063942	/nfs/dbraw/zinc/06/39/42/569063942.db2.gz	YNIOLZUUIMRWHV-PZJWPPBQSA-N	1	0	412.465	2.733	50	5		HFBARO
CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169681875	569127831	/nfs/dbraw/zinc/12/78/31/569127831.db2.gz	YNIOLZUUIMRWHV-FPOVZHCZSA-N	1	0	412.465	2.733	50	5		HFBARO
C[C@@H]1C[C@H](C)C[N@@H+](CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1	ZINC000036397886	569171069	/nfs/dbraw/zinc/17/10/69/569171069.db2.gz	SOKHEIFVUHIISD-IYBDPMFKSA-N	1	0	410.540	2.769	50	5		HFBARO
O=[N+]([O-])c1cccc(OC[C@@H](O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c1	ZINC000242038558	569314669	/nfs/dbraw/zinc/31/46/69/569314669.db2.gz	VMCMRLXAJNQLMR-HKUYNNGSSA-N	1	0	400.431	2.943	50	5		HFBARO
C[NH+](C)[C@H](CNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccco1	ZINC000005688280	560784078	/nfs/dbraw/zinc/78/40/78/560784078.db2.gz	HJMDSBDAQOLIDB-QGZVFWFLSA-N	1	0	408.480	2.687	50	5		HFBARO
CCOC(=O)C1=C(C(N)=O)NC2=C(C(=[NH2+])CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000005790024	568733316	/nfs/dbraw/zinc/73/33/16/568733316.db2.gz	ILDRLZWDHOHVOV-HNNXBMFYSA-N	1	0	412.446	2.678	50	5		HFBARO
COCCNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C	ZINC000012565379	568860045	/nfs/dbraw/zinc/86/00/45/568860045.db2.gz	XSCYYVIUJGVHBL-IBGZPJMESA-N	1	0	404.442	2.825	50	5		HFBARO
COc1cc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)c([N+](=O)[O-])c(OC)c1OC	ZINC000012772076	568952170	/nfs/dbraw/zinc/95/21/70/568952170.db2.gz	DBFATNGWVVKIBW-HNNXBMFYSA-N	1	0	421.425	2.792	50	5		HFBARO
CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000035870391	569063923	/nfs/dbraw/zinc/06/39/23/569063923.db2.gz	YNIOLZUUIMRWHV-TZIWHRDSSA-N	1	0	412.465	2.733	50	5		HFBARO
[NH2+]=C1NC(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)=N[C@H](c2c[nH]c3ccccc32)N1	ZINC000013579220	569256436	/nfs/dbraw/zinc/25/64/36/569256436.db2.gz	CFPCJXBTYKAATJ-QGZVFWFLSA-N	1	0	423.458	2.721	50	5		HFBARO
CCOC(=O)c1c2cc(O)c(Br)cc2n(C)c1C[N+]1(C)CCOCC1	ZINC000002233726	569320080	/nfs/dbraw/zinc/32/00/80/569320080.db2.gz	OUMZDAFUYMQSQU-UHFFFAOYSA-O	1	0	412.304	2.800	50	5		HFBARO
CC[NH+]1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1	ZINC000020155193	568591075	/nfs/dbraw/zinc/59/10/75/568591075.db2.gz	CFFXRIUELQDINN-UHFFFAOYSA-N	1	0	411.437	2.571	50	5		HFBARO
Cc1nc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc(N2CCCCC2)[nH+]1	ZINC000015671199	568961635	/nfs/dbraw/zinc/96/16/35/568961635.db2.gz	OPZOVMYBBAYOKP-UHFFFAOYSA-N	1	0	410.478	2.646	50	5		HFBARO
Cc1ccc(Sc2ccc(C(=O)NCCN3CC[NH2+]CC3)cc2[N+](=O)[O-])cc1	ZINC000237871144	569061363	/nfs/dbraw/zinc/06/13/63/569061363.db2.gz	XFAZVMNVDXTOHN-UHFFFAOYSA-N	1	0	400.504	2.689	50	5		HFBARO
CCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000036340233	569141467	/nfs/dbraw/zinc/14/14/67/569141467.db2.gz	SERPOPDKEJRNJA-HXUWFJFHSA-N	1	0	413.522	2.875	50	5		HFBARO
O=[N+]([O-])c1cccc(OC[C@H](O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c1	ZINC000242038559	569314581	/nfs/dbraw/zinc/31/45/81/569314581.db2.gz	VMCMRLXAJNQLMR-MJGOQNOKSA-N	1	0	400.431	2.943	50	5		HFBARO
Cc1ccccc1OCCNc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-]	ZINC000019537078	569422340	/nfs/dbraw/zinc/42/23/40/569422340.db2.gz	HLGGOSPQKXWACV-UHFFFAOYSA-N	1	0	400.479	2.508	50	5		HFBARO
O=[N+]([O-])c1cccc(N(C[C@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)c1	ZINC000004951944	559215668	/nfs/dbraw/zinc/21/56/68/559215668.db2.gz	QKVYGEBUKSCOJK-LJQANCHMSA-N	1	0	419.503	2.637	50	5		HFBARO
CN(Cc1ccccc1)C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000057672183	568858030	/nfs/dbraw/zinc/85/80/30/568858030.db2.gz	VDZLEQAIVRFNIC-UHFFFAOYSA-N	1	0	419.485	2.924	50	5		HFBARO
COc1c2c(cc3c1[C@H](C[C@@H](O)c1ccc4c(c1)OCO4)[N+](C)(C)CC3)OCO2	ZINC000001824627	569056226	/nfs/dbraw/zinc/05/62/26/569056226.db2.gz	JDIXVBCUSZMZDF-JKSUJKDBSA-N	1	0	400.451	2.950	50	5	biogenic	HFBARO
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]([NH2+]CCN1CCOCC1)c1ccccc1	ZINC000006785620	569121639	/nfs/dbraw/zinc/12/16/39/569121639.db2.gz	JCJLDFNQQJRTIA-LJQANCHMSA-N	1	0	418.881	2.850	50	5		HFBARO
CC1CCN(S(=O)(=O)c2ccc(NCCC[NH+]3CCCC3)c([N+](=O)[O-])c2)CC1	ZINC000008725864	571108246	/nfs/dbraw/zinc/10/82/46/571108246.db2.gz	QYACGVRKEMHNHR-UHFFFAOYSA-N	1	0	410.540	2.913	50	5		HFBARO
CCOC(=O)C1=C(C[NH+]2C[C@H](C)C[C@@H](C)C2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000015319600	558732361	/nfs/dbraw/zinc/73/23/61/558732361.db2.gz	LJLIJZXNGHHLPB-PJIJBLCYSA-N	1	0	416.478	2.744	50	5		HFBARO
O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000104915270	560856671	/nfs/dbraw/zinc/85/66/71/560856671.db2.gz	ITKNGRNWIZTUFD-IRLDBZIGSA-N	1	0	424.476	2.876	50	5		HFBARO
CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12	ZINC000035894844	569065124	/nfs/dbraw/zinc/06/51/24/569065124.db2.gz	FBQSPXWNFIGBIB-TZIWHRDSSA-N	1	0	400.523	2.973	50	5		HFBARO
[NH3+]C[C@@H](Cc1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170606455	569244369	/nfs/dbraw/zinc/24/43/69/569244369.db2.gz	WEGWGVBNAUAERZ-YLJYHZDGSA-N	1	0	403.504	2.956	50	5		HFBARO
C[NH+](C)[C@H](CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(F)c1	ZINC000027145242	569283111	/nfs/dbraw/zinc/28/31/11/569283111.db2.gz	KMROKBGRBUDZLG-HXUWFJFHSA-N	1	0	416.453	2.603	50	5		HFBARO
Cc1cccc(OCCNc2cc(N3CC[NH+](CCO)CC3)ccc2[N+](=O)[O-])c1	ZINC000019848221	569431056	/nfs/dbraw/zinc/43/10/56/569431056.db2.gz	DREQRVVOFYKFNV-UHFFFAOYSA-N	1	0	400.479	2.508	50	5		HFBARO
CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000004711663	132285128	/nfs/dbraw/zinc/28/51/28/132285128.db2.gz	QCEXAUURCHVGJK-UHFFFAOYSA-N	1	0	412.446	2.776	50	5		HFBARO
O=[N+]([O-])c1cccc(OC[C@@H](O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1	ZINC000032769117	527391019	/nfs/dbraw/zinc/39/10/19/527391019.db2.gz	VMCMRLXAJNQLMR-PKOBYXMFSA-N	1	0	400.431	2.943	50	5		HFBARO
Cc1ccc(S(=O)(=O)N(C[C@@H](O)C[NH+]2CCCC2)c2cccc([N+](=O)[O-])c2)cc1	ZINC000004819768	559068967	/nfs/dbraw/zinc/06/89/67/559068967.db2.gz	OHOHGNWBROFUDY-IBGZPJMESA-N	1	0	419.503	2.555	50	5		HFBARO
CC(=O)Nc1ccc(NC(=O)C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1	ZINC000005631923	560635259	/nfs/dbraw/zinc/63/52/59/560635259.db2.gz	IBPYOEDGUFJLGR-UHFFFAOYSA-N	1	0	405.842	2.847	50	5		HFBARO
O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000169677228	569125245	/nfs/dbraw/zinc/12/52/45/569125245.db2.gz	BQFUUWIRERBTNI-IRLDBZIGSA-N	1	0	406.486	2.737	50	5		HFBARO
Cc1c(NC(=O)CC[NH+]2CCC(c3nc(N(C)C)no3)CC2)cccc1[N+](=O)[O-]	ZINC000170601542	569243172	/nfs/dbraw/zinc/24/31/72/569243172.db2.gz	RVBYZFLLLZCVOA-UHFFFAOYSA-N	1	0	402.455	2.560	50	5		HFBARO
CC[N+]1(C[C@@H](O)COc2ccc(Br)cc2Br)CCOCC1	ZINC000003180172	568860117	/nfs/dbraw/zinc/86/01/17/568860117.db2.gz	PUORYIGDPXUYRY-CYBMUJFWSA-N	1	0	424.153	2.818	50	5		HFBARO
Cc1cccc(-n2nc([N+](=O)[O-])c(NC3CC[NH+](Cc4ccccc4)CC3)[n+]2[O-])c1	ZINC000004922510	559207164	/nfs/dbraw/zinc/20/71/64/559207164.db2.gz	YWIAIAUFWCOZIR-UHFFFAOYSA-N	1	0	408.462	2.799	50	5		HFBARO
C[NH+](C)CCCNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000005125616	559247729	/nfs/dbraw/zinc/24/77/29/559247729.db2.gz	FLUSMUDYLSCLCG-XMHGGMMESA-N	1	0	414.437	2.573	50	5		HFBARO
O=C(NC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000035870393	569063939	/nfs/dbraw/zinc/06/39/39/569063939.db2.gz	ITKNGRNWIZTUFD-UNMCSNQZSA-N	1	0	424.476	2.876	50	5		HFBARO
C[NH+](C)CCCNS(=O)(=O)c1ccc(NCc2ccccc2F)c([N+](=O)[O-])c1	ZINC000006831343	569147615	/nfs/dbraw/zinc/14/76/15/569147615.db2.gz	VDXDAQFGPRXEDI-UHFFFAOYSA-N	1	0	410.471	2.576	50	5		HFBARO
C[C@H]1C[C@H](C)C[NH+](CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1	ZINC000036397887	569171057	/nfs/dbraw/zinc/17/10/57/569171057.db2.gz	SOKHEIFVUHIISD-HOTGVXAUSA-N	1	0	410.540	2.769	50	5		HFBARO
[NH2+]=C1NC(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)=N[C@@H](c2c[nH]c3ccccc32)N1	ZINC000013579219	569256432	/nfs/dbraw/zinc/25/64/32/569256432.db2.gz	CFPCJXBTYKAATJ-KRWDZBQOSA-N	1	0	423.458	2.721	50	5		HFBARO
CNS(=O)(=O)c1ccc(NC[C@@H]2CCC[N@@H+]2CC2CCCCC2)c([N+](=O)[O-])c1	ZINC000072273518	558699281	/nfs/dbraw/zinc/69/92/81/558699281.db2.gz	FPBMTYIIUCTFCY-INIZCTEOSA-N	1	0	410.540	2.960	50	5		HFBARO
CCOC(=O)C1=C(C[NH2+]C2CCCCC2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000004624192	558887767	/nfs/dbraw/zinc/88/77/67/558887767.db2.gz	GFCZIBIAPBZACK-SFHVURJKSA-N	1	0	402.451	2.688	50	5		HFBARO
CCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21	ZINC000020677750	568639838	/nfs/dbraw/zinc/63/98/38/568639838.db2.gz	VEFUZQQFTHBRLU-UHFFFAOYSA-N	1	0	422.489	2.964	50	5		HFBARO
O=[N+]([O-])c1ccc(NCC[NH2+]CCOc2nonc2-c2ccccc2)c([N+](=O)[O-])c1	ZINC000008398611	568999611	/nfs/dbraw/zinc/99/96/11/568999611.db2.gz	FNHPKKONZJVYMT-UHFFFAOYSA-N	1	0	414.378	2.634	50	5		HFBARO
CC[NH+](CC)C[C@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C)cc1	ZINC000001900870	569057367	/nfs/dbraw/zinc/05/73/67/569057367.db2.gz	IURCDXBVRVEDOC-IBGZPJMESA-N	1	0	421.519	2.801	50	5		HFBARO
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1[NH2+][C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000253428615	569368629	/nfs/dbraw/zinc/36/86/29/569368629.db2.gz	KHAUBUSPZMYHJE-OLMNPRSZSA-N	1	0	418.494	2.935	50	5		HFBARO
CC(C)[C@H]1C[N@H+](C)CCN1c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]	ZINC000078824960	569420815	/nfs/dbraw/zinc/42/08/15/569420815.db2.gz	RJMNBONACNGXKG-HXUWFJFHSA-N	1	0	424.567	2.936	50	5		HFBARO
CCc1ccc(OCCNc2cc(N3CC[NH+](CCO)CC3)ccc2[N+](=O)[O-])cc1	ZINC000019798440	569430336	/nfs/dbraw/zinc/43/03/36/569430336.db2.gz	MEOGKBZISRSFBI-UHFFFAOYSA-N	1	0	414.506	2.762	50	5		HFBARO
COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N(CC[NH+](C)C)C1=O	ZINC000009041748	571214931	/nfs/dbraw/zinc/21/49/31/571214931.db2.gz	ZNWXXNPNQIJFOQ-LJQANCHMSA-N	1	0	423.425	2.817	50	5		HFBARO
CC1(C)CC(Nc2c3c(ccc2[N+](=O)[O-])[N+](=O)C2(CCCCC2)[N-]3)CC(C)(C)[NH2+]1	ZINC000004616688	558852520	/nfs/dbraw/zinc/85/25/20/558852520.db2.gz	GUZWEHOVUKMANF-UHFFFAOYSA-N	1	0	401.511	2.598	50	5		HFBARO
O=C(NCC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000035870221	569063933	/nfs/dbraw/zinc/06/39/33/569063933.db2.gz	UFGBLJSUQVPNNM-GMAHTHKFSA-N	1	0	420.513	2.984	50	5		HFBARO
Cc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)NCCC[NH+](C)C)cc1	ZINC000002065404	569072950	/nfs/dbraw/zinc/07/29/50/569072950.db2.gz	WLBIVKBTUYVWSQ-HMMYKYKNSA-N	1	0	410.474	2.742	50	5		HFBARO
[NH3+]C[C@H](Cc1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170606454	569244333	/nfs/dbraw/zinc/24/43/33/569244333.db2.gz	WEGWGVBNAUAERZ-FXAWDEMLSA-N	1	0	403.504	2.956	50	5		HFBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)cc1	ZINC000017083208	569273142	/nfs/dbraw/zinc/27/31/42/569273142.db2.gz	XLIOWKZNXOUCEJ-UHFFFAOYSA-N	1	0	405.520	2.870	50	5		HFBARO
CN([C@@H]1CCCC[C@@H]1[N@H+](C)C1CCN(C)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000253369947	569364574	/nfs/dbraw/zinc/36/45/74/569364574.db2.gz	KJPLVBLDMVFXFT-ZWKOTPCHSA-N	1	0	424.567	2.553	50	5		HFBARO
COc1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(C[NH+]2CCC(C)CC2)cc1=O	ZINC000009621992	571274297	/nfs/dbraw/zinc/27/42/97/571274297.db2.gz	MJMPGFDBKCVMRE-UHFFFAOYSA-N	1	0	414.462	2.636	50	5		HFBARO
COc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+]1CCN(c2ccccc2OC)CC1	ZINC000004091104	132271003	/nfs/dbraw/zinc/27/10/03/132271003.db2.gz	BWQRKONAXBDRSQ-UHFFFAOYSA-N	1	0	414.462	2.763	50	5		HFBARO
CC[NH+]1CCC(N(C)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1	ZINC000012522824	568842286	/nfs/dbraw/zinc/84/22/86/568842286.db2.gz	DAFXSWOLDHNLAF-UHFFFAOYSA-N	1	0	424.567	2.936	50	5		HFBARO
CC(C)[C@@H]1C[N@H+](C)CCN1c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]	ZINC000078824951	569420798	/nfs/dbraw/zinc/42/07/98/569420798.db2.gz	RJMNBONACNGXKG-FQEVSTJZSA-N	1	0	424.567	2.936	50	5		HFBARO
CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C)CC1	ZINC000010342220	571301203	/nfs/dbraw/zinc/30/12/03/571301203.db2.gz	WJZTYWVDMXRIGD-UHFFFAOYSA-N	1	0	422.489	2.871	50	5		HFBARO
O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]	ZINC000016102220	132463553	/nfs/dbraw/zinc/46/35/53/132463553.db2.gz	JIAQSHVKLYXBLO-UHFFFAOYSA-N	1	0	424.501	2.957	50	5		HFBARO
CC[NH+]1CCN(c2ccc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])cc2)CC1	ZINC000007273165	535748830	/nfs/dbraw/zinc/74/88/30/535748830.db2.gz	SSBGMCQKSUQOLR-UHFFFAOYSA-N	1	0	404.492	2.884	50	5		HFBARO
O=[N+]([O-])c1cccc(N(C[C@@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)c1	ZINC000004951947	559215624	/nfs/dbraw/zinc/21/56/24/559215624.db2.gz	QKVYGEBUKSCOJK-IBGZPJMESA-N	1	0	419.503	2.637	50	5		HFBARO
Cc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)NCCC[NH+](C)C)cc1	ZINC000005257394	560551021	/nfs/dbraw/zinc/55/10/21/560551021.db2.gz	WLBIVKBTUYVWSQ-HKWRFOASSA-N	1	0	410.474	2.742	50	5		HFBARO
CCOC(=O)C1=C(C(N)=O)NC2=C(C(=[NH2+])CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000005790025	568733332	/nfs/dbraw/zinc/73/33/32/568733332.db2.gz	ILDRLZWDHOHVOV-OAHLLOKOSA-N	1	0	412.446	2.678	50	5		HFBARO
O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c1	ZINC000017083210	569273125	/nfs/dbraw/zinc/27/31/25/569273125.db2.gz	KJMOXXOSQURFSR-UHFFFAOYSA-N	1	0	405.520	2.870	50	5		HFBARO
CN([C@H]1CCCC[C@H]1[N@H+](C)C1CCN(C)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000170690747	569298589	/nfs/dbraw/zinc/29/85/89/569298589.db2.gz	KJPLVBLDMVFXFT-MSOLQXFVSA-N	1	0	424.567	2.553	50	5		HFBARO
CCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21	ZINC000008606700	571092256	/nfs/dbraw/zinc/09/22/56/571092256.db2.gz	MDUSOBOGDOPDMB-UHFFFAOYSA-N	1	0	422.489	2.964	50	5		HFBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@H]1CC[N@@H+](C2CC2)C1	ZINC000048345070	568440929	/nfs/dbraw/zinc/44/09/29/568440929.db2.gz	FPUDHOJMTCQBRF-HNNXBMFYSA-N	1	0	408.524	2.808	50	5		HFBARO
C[N@H+](CCCO)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1	ZINC000095976279	568673049	/nfs/dbraw/zinc/67/30/49/568673049.db2.gz	DUFKOWJUIKOMKR-UHFFFAOYSA-N	1	0	404.511	2.504	50	5		HFBARO
CCC[NH+]1CCN(c2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])CC1	ZINC000008051175	568970836	/nfs/dbraw/zinc/97/08/36/568970836.db2.gz	HHRUAJDMQZYHNQ-UHFFFAOYSA-N	1	0	424.567	2.984	50	5		HFBARO
[NH3+]C[C@@H](Cc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170606453	569244411	/nfs/dbraw/zinc/24/44/11/569244411.db2.gz	WEGWGVBNAUAERZ-XLIONFOSSA-N	1	0	403.504	2.956	50	5		HFBARO
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1[NH2+][C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000253428610	569368592	/nfs/dbraw/zinc/36/85/92/569368592.db2.gz	KHAUBUSPZMYHJE-JLSDUUJJSA-N	1	0	418.494	2.935	50	5		HFBARO
Cn1c(CCN2CC[NH+](C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21	ZINC000002331685	569375934	/nfs/dbraw/zinc/37/59/34/569375934.db2.gz	CEIJRMKCOXPVKP-UHFFFAOYSA-N	1	0	422.489	2.524	50	5		HFBARO
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ncccc1[C@@H]1CCC[N@H+]1C	ZINC000008659876	571098531	/nfs/dbraw/zinc/09/85/31/571098531.db2.gz	GYSBPRNPMCEKJM-LBPRGKRZSA-N	1	0	423.271	2.663	50	5		HFBARO
O=C(C[NH2+]C[C@@H]1CCCO1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F	ZINC000004917686	559204469	/nfs/dbraw/zinc/20/44/69/559204469.db2.gz	NLJAXPLECHKRMT-AWEZNQCLSA-N	1	0	416.409	2.693	50	5		HFBARO
C[NH+](C)C1CN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1	ZINC000095448389	568612687	/nfs/dbraw/zinc/61/26/87/568612687.db2.gz	SYSQZDWNAHSUEN-UHFFFAOYSA-N	1	0	405.458	2.762	50	5		HFBARO
C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCC(Cc3ccccc3)CC2)n1	ZINC000005488627	132306336	/nfs/dbraw/zinc/30/63/36/132306336.db2.gz	IDNOXOQTGGVJPD-UHFFFAOYSA-N	1	0	413.526	2.790	50	5		HFBARO
O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000104915164	560856633	/nfs/dbraw/zinc/85/66/33/560856633.db2.gz	UFGBLJSUQVPNNM-FYYLOGMGSA-N	1	0	420.513	2.984	50	5		HFBARO
COc1c2c(cc3c1[C@@H](c1nnnn1-c1c(C)cccc1C)[N+](C)(C)CC3)OCO2	ZINC000004028909	568934338	/nfs/dbraw/zinc/93/43/38/568934338.db2.gz	VJJNOKPDUVUYNE-IBGZPJMESA-N	1	0	408.482	2.738	50	5	biogenic	HFBARO
COc1c2c(cc3c1[C@H](C[C@H](O)c1ccc4c(c1)OCO4)[N+](C)(C)CC3)OCO2	ZINC000001824625	569056202	/nfs/dbraw/zinc/05/62/02/569056202.db2.gz	JDIXVBCUSZMZDF-HOTGVXAUSA-N	1	0	400.451	2.950	50	5	biogenic	HFBARO
CN([C@H]1CCCC[C@@H]1[N@H+](C)C1CCN(C)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000170690751	569298602	/nfs/dbraw/zinc/29/86/02/569298602.db2.gz	KJPLVBLDMVFXFT-ROUUACIJSA-N	1	0	424.567	2.553	50	5		HFBARO
CN([C@@H]1CCCC[C@H]1[N@H+](C)C1CCN(C)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000253369946	569364559	/nfs/dbraw/zinc/36/45/59/569364559.db2.gz	KJPLVBLDMVFXFT-QZTJIDSGSA-N	1	0	424.567	2.553	50	5		HFBARO