smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(N2CC[NH+](Cc3csc4ccccc34)CC2)c2ncccc12	ZINC000032908993	527362487	/nfs/dbraw/zinc/36/24/87/527362487.db2.gz	VTWNKJXRQSRYDZ-UHFFFAOYSA-N	1	0	404.495	4.680	50	5		HJBARO
Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@H](C)C[NH+]5CCCCC5)nc34)c21	ZINC000033327010	559059706	/nfs/dbraw/zinc/05/97/06/559059706.db2.gz	KZORSRBQRDCUGE-GFCCVEGCSA-N	1	0	416.501	4.723	50	5		HJBARO
CCc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000034678773	568726888	/nfs/dbraw/zinc/72/68/88/568726888.db2.gz	ACIFNFNFUPHVHK-UHFFFAOYSA-N	1	0	409.530	4.811	50	5		HJBARO
COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(CC(C)C)cc1)[N+](C)(C)CC3)OCO2	ZINC000001280176	568910634	/nfs/dbraw/zinc/91/06/34/568910634.db2.gz	SXVBRXBANMNIDB-HXUWFJFHSA-N	1	0	410.534	4.569	50	5	biogenic	HJBARO
CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1	ZINC000008928047	571160190	/nfs/dbraw/zinc/16/01/90/571160190.db2.gz	IRRMBPAWXGFCAY-LJQANCHMSA-N	1	0	424.482	4.723	50	5		HJBARO
C[C@@H](Nc1cc(N2C[C@@H](C)[NH2+][C@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2	ZINC000013361693	132455249	/nfs/dbraw/zinc/45/52/49/132455249.db2.gz	KWHRYUWXQQAQKL-KDXMYJBKSA-N	1	0	412.578	4.798	50	5		HJBARO
Cc1cc(C)c2c(n1)sc1c3nc(-c4ccc(C[NH+]5CCCCC5)o4)nn3cnc12	ZINC000033326955	559059651	/nfs/dbraw/zinc/05/96/51/559059651.db2.gz	FBVXMRVMTYOUAL-UHFFFAOYSA-N	1	0	418.526	4.750	50	5		HJBARO
COc1ccc(C[C@@H](C)[NH2+][C@@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)cc1OC	ZINC000005032050	559230714	/nfs/dbraw/zinc/23/07/14/559230714.db2.gz	FCLQLFNDYSYTIK-JLTOFOAXSA-N	1	0	409.486	4.692	50	5		HJBARO
CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1	ZINC000003020228	568838099	/nfs/dbraw/zinc/83/80/99/568838099.db2.gz	JVIVUSCHJWLOEZ-HNNXBMFYSA-N	1	0	419.934	4.614	50	5		HJBARO
c1ccc(N2CC[NH+](CCn3c4ccccc4c4nc5ccccc5nc43)CC2)cc1	ZINC000054220060	569061221	/nfs/dbraw/zinc/06/12/21/569061221.db2.gz	SEUSYFOLYUFZLD-UHFFFAOYSA-N	1	0	407.521	4.560	50	5		HJBARO
Cc1ccc([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+]2CCCCCC2)cc1	ZINC000027795386	569395267	/nfs/dbraw/zinc/39/52/67/569395267.db2.gz	JTNXXSQXROTVLA-OAQYLSRUSA-N	1	0	415.921	4.904	50	5		HJBARO
C[C@H](Nc1cc(N2C[C@@H](C)[NH2+][C@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2	ZINC000004143251	132272120	/nfs/dbraw/zinc/27/21/20/132272120.db2.gz	KWHRYUWXQQAQKL-VWIHTPTLSA-N	1	0	412.578	4.798	50	5		HJBARO
Cc1cccc(NC(=O)c2ccc(NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)c1	ZINC000004668824	558876890	/nfs/dbraw/zinc/87/68/90/558876890.db2.gz	VVASMGJCSKHFGR-RTBURBONSA-N	1	0	424.545	4.935	50	5		HJBARO
Cc1ccc(NC(=O)c2ccc(NCCC[NH+]3CCC(C)CC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000004668814	558876913	/nfs/dbraw/zinc/87/69/13/558876913.db2.gz	MKEYZTZVPFTZHC-UHFFFAOYSA-N	1	0	424.545	4.998	50	5		HJBARO
Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1cccc2nc3ccccc3nc21	ZINC000005524956	560604873	/nfs/dbraw/zinc/60/48/73/560604873.db2.gz	NBFWQHUSMJBCCD-CYFREDJKSA-N	1	0	408.505	4.540	50	5		HJBARO
CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1	ZINC000004555217	558720624	/nfs/dbraw/zinc/72/06/24/558720624.db2.gz	HRNDKIVQOUJNTC-INIZCTEOSA-N	1	0	406.895	4.505	50	5		HJBARO
COc1ccc(C[C@H](C)[NH2+][C@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)cc1OC	ZINC000005032053	559230732	/nfs/dbraw/zinc/23/07/32/559230732.db2.gz	FCLQLFNDYSYTIK-XOBRGWDASA-N	1	0	409.486	4.692	50	5		HJBARO
CC(C)CC(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000037587921	569308201	/nfs/dbraw/zinc/30/82/01/569308201.db2.gz	YDIFEXWOIDNVQV-UHFFFAOYSA-N	1	0	413.493	4.778	50	5		HJBARO
CC(C)c1ccc(CNCC2([NH2+][C@@H](C)c3ccccc3)CCOCC2)cc1[N+](=O)[O-]	ZINC000097002572	558987634	/nfs/dbraw/zinc/98/76/34/558987634.db2.gz	HKFSPTZROSWMKR-IBGZPJMESA-N	1	0	411.546	4.708	50	5		HJBARO
COCCC[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccc([N+](=O)[O-])cc1	ZINC000096299888	568722956	/nfs/dbraw/zinc/72/29/56/568722956.db2.gz	NKQUDDKAARAJSO-UHFFFAOYSA-N	1	0	411.477	4.622	50	5		HJBARO
O=[N+]([O-])c1ccccc1-c1ccc(CN2CC[N@@H+]3CCC[C@H]3[C@H]2C2CCCCC2)o1	ZINC000239378269	569233230	/nfs/dbraw/zinc/23/32/30/569233230.db2.gz	OMSQHOIMBIFLFS-LADGPHEKSA-N	1	0	409.530	5.084	50	5		HJBARO
Cc1ccc(N(C(=O)c2ccco2)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000037580759	569308157	/nfs/dbraw/zinc/30/81/57/569308157.db2.gz	BPSWUTBCOHMGDN-UHFFFAOYSA-N	1	0	419.481	4.808	50	5		HJBARO
Clc1ccc(-c2nn3c4cc(N5CC[NH2+]CC5)ccc4nc3c3ccccc32)cc1	ZINC000004622460	132280327	/nfs/dbraw/zinc/28/03/27/132280327.db2.gz	LHOSLHUMWQBJPR-UHFFFAOYSA-N	1	0	413.912	4.766	50	5		HJBARO
Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc21	ZINC000010067842	571294687	/nfs/dbraw/zinc/29/46/87/571294687.db2.gz	RHFQGHWECJQFII-RAXLEYEMSA-N	1	0	424.526	4.511	50	5		HJBARO
O=C(c1ccccc1)N(c1ccccc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000034678751	568726620	/nfs/dbraw/zinc/72/66/20/568726620.db2.gz	GXOBVWITPDNCTG-UHFFFAOYSA-N	1	0	415.493	4.906	50	5		HJBARO
c1cc2ccc3ccc(C[N@@H+]4CCN5CCC[C@H]5[C@@H]4C4CCCCC4)c4ccc(c1)c2c34	ZINC000239432980	569054347	/nfs/dbraw/zinc/05/43/47/569054347.db2.gz	XARCLUDUPOZWLO-FIBWVYCGSA-N	1	0	422.616	6.813	50	5		HJBARO
C[C@@H](O)c1ccc(-c2ccc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1	ZINC000007541022	569248727	/nfs/dbraw/zinc/24/87/27/569248727.db2.gz	NLJQCNDFKOBOSP-CQSZACIVSA-N	1	0	415.877	4.763	50	5		HJBARO
C[C@H](Nc1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2	ZINC000004143249	132272150	/nfs/dbraw/zinc/27/21/50/132272150.db2.gz	KWHRYUWXQQAQKL-LOJHZEPRSA-N	1	0	412.578	4.798	50	5		HJBARO
COc1ccc(C[C@H](C)[NH2+][C@@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)cc1OC	ZINC000005032047	559230685	/nfs/dbraw/zinc/23/06/85/559230685.db2.gz	FCLQLFNDYSYTIK-VBKZILBWSA-N	1	0	409.486	4.692	50	5		HJBARO
Cc1onc(-c2ccccc2Cl)c1C(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12	ZINC000253389782	569364979	/nfs/dbraw/zinc/36/49/79/569364979.db2.gz	FPVGTJGAJPZJET-IRYIGKPUSA-N	1	0	403.930	4.869	50	5	biogenic	HJBARO
Cc1c2c(cc3c4ccccc4c(=O)oc13)CN(C1CC(C)(C)[NH2+]C(C)(C)C1)CO2	ZINC000006661981	569085482	/nfs/dbraw/zinc/08/54/82/569085482.db2.gz	NUAOBVBJGJIWKX-UHFFFAOYSA-N	1	0	406.526	4.716	50	5		HJBARO
O=[N+]([O-])c1cccc(-c2ccc(CN3CC[N@@H+]4CCC[C@@H]4[C@H]3C3CCCCC3)o2)c1	ZINC000239305937	569232483	/nfs/dbraw/zinc/23/24/83/569232483.db2.gz	GFPBECZUZRCWCM-ISKFKSNPSA-N	1	0	409.530	5.084	50	5		HJBARO
CCc1ccccc1NC(=O)c1ccc(NCCC[NH+]2CCC(C)CC2)c([N+](=O)[O-])c1	ZINC000004668826	558876916	/nfs/dbraw/zinc/87/69/16/558876916.db2.gz	XBDHKJQSKPCTJC-UHFFFAOYSA-N	1	0	424.545	4.943	50	5		HJBARO
CC[NH+]1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c(C)c2)CC1	ZINC000022067960	568764573	/nfs/dbraw/zinc/76/45/73/568764573.db2.gz	OGSNMRLVTGJXMJ-UHFFFAOYSA-N	1	0	424.526	4.512	50	5		HJBARO
CCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21	ZINC000009958776	571291744	/nfs/dbraw/zinc/29/17/44/571291744.db2.gz	HXZCOQOIWODPNJ-UHFFFAOYSA-N	1	0	421.501	4.593	50	5		HJBARO
Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1c(F)cccc1Br	ZINC000004678537	558889792	/nfs/dbraw/zinc/88/97/92/558889792.db2.gz	JOELJGKPLDGQPI-UHFFFAOYSA-N	1	0	405.227	4.509	50	5		HJBARO
CCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21	ZINC000009958772	571291762	/nfs/dbraw/zinc/29/17/62/571291762.db2.gz	FIQMETOFQPAVSQ-UHFFFAOYSA-N	1	0	421.501	4.593	50	5		HJBARO
Cc1cc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c2ccccc2[nH+]1	ZINC000004065363	132270867	/nfs/dbraw/zinc/27/08/67/132270867.db2.gz	JHFSCODFHNZLRH-UHFFFAOYSA-N	1	0	416.403	4.797	50	5		HJBARO
CN(C)c1ccc(C(=O)Nc2ccccc2C[N@H+](C)C2CCCCC2)cc1[N+](=O)[O-]	ZINC000032900662	522153726	/nfs/dbraw/zinc/15/37/26/522153726.db2.gz	ZXVHZGSNUVXWSP-UHFFFAOYSA-N	1	0	410.518	4.678	50	5		HJBARO
CC(C)CC[NH+](CCC(C)C)C[C@@H](O)Cn1c2ccccc2c(=O)c2ccccc21	ZINC000004811495	559069212	/nfs/dbraw/zinc/06/92/12/559069212.db2.gz	SGQRHPWXJXKYCQ-OAQYLSRUSA-N	1	0	408.586	4.910	50	5		HJBARO
CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc(C[NH+]2CCCCC2)cc1	ZINC000010902897	558556233	/nfs/dbraw/zinc/55/62/33/558556233.db2.gz	FCUATHKGYWBOEE-UHFFFAOYSA-N	1	0	401.894	4.506	50	5		HJBARO
COc1c2c(cc3c1[C@H](CC(=O)c1ccc(CC(C)C)cc1)[N+](C)(C)CC3)OCO2	ZINC000001280175	568910641	/nfs/dbraw/zinc/91/06/41/568910641.db2.gz	SXVBRXBANMNIDB-FQEVSTJZSA-N	1	0	410.534	4.569	50	5	biogenic	HJBARO
CCCC(=O)N(c1ccc(C)c(F)c1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000037587779	569308189	/nfs/dbraw/zinc/30/81/89/569308189.db2.gz	ADXVVXKIUGNANB-UHFFFAOYSA-N	1	0	413.493	4.840	50	5		HJBARO
O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1NCc1ccccc1	ZINC000055211427	569393840	/nfs/dbraw/zinc/39/38/40/569393840.db2.gz	YSEAZYZDAPJYIX-UHFFFAOYSA-N	1	0	402.498	4.529	50	5		HJBARO
CC(C)CC[NH+](CCC(C)C)C[C@H](O)Cn1c2ccccc2c(=O)c2ccccc21	ZINC000004811494	559069206	/nfs/dbraw/zinc/06/92/06/559069206.db2.gz	SGQRHPWXJXKYCQ-NRFANRHFSA-N	1	0	408.586	4.910	50	5		HJBARO
C[NH+](C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@@H]1c1cccs1	ZINC000011614635	559114496	/nfs/dbraw/zinc/11/44/96/559114496.db2.gz	FDIKOGXLCXHVAR-FQEVSTJZSA-N	1	0	418.518	4.505	50	5		HJBARO
COc1c2c(cc3c1[C@H](CC(=O)c1cc(Cl)ccc1Cl)[N+](C)(C)CC3)OCO2	ZINC000001323077	568914885	/nfs/dbraw/zinc/91/48/85/568914885.db2.gz	NWPWOAGXJYNWJY-INIZCTEOSA-N	1	0	423.316	4.677	50	5	biogenic	HJBARO
O=C(CC[NH+](CCc1ccccc1)CCc1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000002633265	568791276	/nfs/dbraw/zinc/79/12/76/568791276.db2.gz	AZTXEJWYXVTZRU-UHFFFAOYSA-N	1	0	402.494	4.955	50	5		HJBARO
C[C@@H](Nc1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2	ZINC000013361695	569411566	/nfs/dbraw/zinc/41/15/66/569411566.db2.gz	KWHRYUWXQQAQKL-QTWZFXRHSA-N	1	0	412.578	4.798	50	5		HJBARO
[NH3+]CCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34	ZINC000039369050	558820653	/nfs/dbraw/zinc/82/06/53/558820653.db2.gz	CFKHJPVXOHCPKT-UHFFFAOYSA-N	1	0	402.519	4.840	50	5		HJBARO
Cc1c(C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCCC2)cccc1[N+](=O)[O-]	ZINC000010330566	571300468	/nfs/dbraw/zinc/30/04/68/571300468.db2.gz	NTGJEXJMEGPRHT-QHCPKHFHSA-N	1	0	403.482	4.623	50	5		HJBARO
CC[NH+](CC)[C@H](CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl	ZINC000032316011	520866546	/nfs/dbraw/zinc/86/65/46/520866546.db2.gz	WKDMMPHZJQRSCW-GOSISDBHSA-N	1	0	410.301	4.715	50	5		HJBARO
O=C(c1ccccc1)N1CCCCC[C@H]1C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000071889319	557294180	/nfs/dbraw/zinc/29/41/80/557294180.db2.gz	VQBFIDWHRNEARO-DEOSSOPVSA-N	1	0	421.541	4.892	50	5		HJBARO
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1	ZINC000020363548	568600434	/nfs/dbraw/zinc/60/04/34/568600434.db2.gz	CLSFVMWBQKWXIJ-UHFFFAOYSA-N	1	0	401.466	4.714	50	5		HJBARO
O=C(c1ccccc1)N1CCCCC[C@@H]1C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000071889318	557294303	/nfs/dbraw/zinc/29/43/03/557294303.db2.gz	VQBFIDWHRNEARO-XMMPIXPASA-N	1	0	421.541	4.892	50	5		HJBARO
Cc1cccc(NC(=O)c2ccc(NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)c1	ZINC000004668823	558876887	/nfs/dbraw/zinc/87/68/87/558876887.db2.gz	VVASMGJCSKHFGR-OALUTQOASA-N	1	0	424.545	4.935	50	5		HJBARO
Cc1ccc([C@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+]2CCCCCC2)cc1	ZINC000027795389	569395290	/nfs/dbraw/zinc/39/52/90/569395290.db2.gz	JTNXXSQXROTVLA-NRFANRHFSA-N	1	0	415.921	4.904	50	5		HJBARO
Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1cccc2nc3ccccc3nc21	ZINC000241401111	569054782	/nfs/dbraw/zinc/05/47/82/569054782.db2.gz	NBFWQHUSMJBCCD-NTKDMRAZSA-N	1	0	408.505	4.540	50	5		HJBARO
COc1ccc(C[C@@H](C)[NH2+][C@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)cc1OC	ZINC000005032054	559230720	/nfs/dbraw/zinc/23/07/20/559230720.db2.gz	FCLQLFNDYSYTIK-VLIAUNLRSA-N	1	0	409.486	4.692	50	5		HJBARO
Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc21	ZINC000012140965	560890354	/nfs/dbraw/zinc/89/03/54/560890354.db2.gz	HMENGZROGXAAEP-VAWYXSNFSA-N	1	0	424.526	4.511	50	5		HJBARO
CCc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000037587676	569308255	/nfs/dbraw/zinc/30/82/55/569308255.db2.gz	IVJIKUWVJWBXII-UHFFFAOYSA-N	1	0	409.530	4.811	50	5		HJBARO
C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NC(c3ccccc3)c3ccccc3)c2)CC1	ZINC000004687377	132282945	/nfs/dbraw/zinc/28/29/45/132282945.db2.gz	RHCKSABVOKGXBN-UHFFFAOYSA-N	1	0	402.498	4.548	50	5		HJBARO
Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1cccc2nc3ccccc3nc21	ZINC000015906317	558761732	/nfs/dbraw/zinc/76/17/32/558761732.db2.gz	NBFWQHUSMJBCCD-YADARESESA-N	1	0	408.505	4.540	50	5		HJBARO
Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@@H](C)C[NH+]5CCCCC5)nc34)c21	ZINC000033327009	559059661	/nfs/dbraw/zinc/05/96/61/559059661.db2.gz	KZORSRBQRDCUGE-LBPRGKRZSA-N	1	0	416.501	4.723	50	5		HJBARO
O=c1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c2c(ccc3ccccc32)o1	ZINC000054106009	569057578	/nfs/dbraw/zinc/05/75/78/569057578.db2.gz	OZNGWFRTVWMNNH-UHFFFAOYSA-N	1	0	404.897	4.922	50	5		HJBARO
CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1	ZINC000004555218	558721234	/nfs/dbraw/zinc/72/12/34/558721234.db2.gz	HRNDKIVQOUJNTC-MRXNPFEDSA-N	1	0	406.895	4.505	50	5		HJBARO
C[C@H](O)c1ccc(-c2ccc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1	ZINC000007541017	569248716	/nfs/dbraw/zinc/24/87/16/569248716.db2.gz	NLJQCNDFKOBOSP-AWEZNQCLSA-N	1	0	415.877	4.763	50	5		HJBARO
Cc1cccc(NC(=O)c2ccc(NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)c1	ZINC000004668821	558876961	/nfs/dbraw/zinc/87/69/61/558876961.db2.gz	VVASMGJCSKHFGR-KDURUIRLSA-N	1	0	424.545	4.935	50	5		HJBARO
Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1cccc2nc3ccccc3nc21	ZINC000005524959	560604904	/nfs/dbraw/zinc/60/49/04/560604904.db2.gz	NBFWQHUSMJBCCD-DVECYGJZSA-N	1	0	408.505	4.540	50	5		HJBARO
O=[N+]([O-])c1cccc(-c2ccc(CN3CC[N@@H+]4CCC[C@H]4[C@H]3C3CCCCC3)o2)c1	ZINC000239305938	569232471	/nfs/dbraw/zinc/23/24/71/569232471.db2.gz	GFPBECZUZRCWCM-LADGPHEKSA-N	1	0	409.530	5.084	50	5		HJBARO
Cc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1F	ZINC000037580740	569308082	/nfs/dbraw/zinc/30/80/82/569308082.db2.gz	NVTODPGTWIPJJO-UHFFFAOYSA-N	1	0	413.493	4.696	50	5		HJBARO
Cc1onc(-c2ccccc2Cl)c1C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12	ZINC000253389783	569364982	/nfs/dbraw/zinc/36/49/82/569364982.db2.gz	FPVGTJGAJPZJET-WEVXLUSXSA-N	1	0	403.930	4.869	50	5	biogenic	HJBARO
CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1	ZINC000008928045	571160285	/nfs/dbraw/zinc/16/02/85/571160285.db2.gz	IRRMBPAWXGFCAY-IBGZPJMESA-N	1	0	424.482	4.723	50	5		HJBARO
Cc1c(C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCCC2)cccc1[N+](=O)[O-]	ZINC000010330567	571300570	/nfs/dbraw/zinc/30/05/70/571300570.db2.gz	NTGJEXJMEGPRHT-HSZRJFAPSA-N	1	0	403.482	4.623	50	5		HJBARO
CC[NH+](CC)[C@@H](CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl	ZINC000032316008	520837368	/nfs/dbraw/zinc/83/73/68/520837368.db2.gz	WKDMMPHZJQRSCW-SFHVURJKSA-N	1	0	410.301	4.715	50	5		HJBARO
CC(C)c1ccc(CNCC2([NH2+][C@H](C)c3ccccc3)CCOCC2)cc1[N+](=O)[O-]	ZINC000097002576	558987601	/nfs/dbraw/zinc/98/76/01/558987601.db2.gz	HKFSPTZROSWMKR-LJQANCHMSA-N	1	0	411.546	4.708	50	5		HJBARO
COc1cc(C[N@H+](CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000023281837	559078792	/nfs/dbraw/zinc/07/87/92/559078792.db2.gz	WQXWZXDZTSROFN-UHFFFAOYSA-N	1	0	406.482	4.857	50	5		HJBARO
CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1	ZINC000003020232	568838112	/nfs/dbraw/zinc/83/81/12/568838112.db2.gz	JVIVUSCHJWLOEZ-OAHLLOKOSA-N	1	0	419.934	4.614	50	5		HJBARO
COc1c2c(cc3c1[C@@H](CC(=O)c1cc(Cl)ccc1Cl)[N+](C)(C)CC3)OCO2	ZINC000001323076	568914924	/nfs/dbraw/zinc/91/49/24/568914924.db2.gz	NWPWOAGXJYNWJY-MRXNPFEDSA-N	1	0	423.316	4.677	50	5	biogenic	HJBARO
O=[N+]([O-])c1ccccc1-c1ccc(CN2CC[N@@H+]3CCC[C@H]3[C@@H]2C2CCCCC2)o1	ZINC000239378271	569233189	/nfs/dbraw/zinc/23/31/89/569233189.db2.gz	OMSQHOIMBIFLFS-UPVQGACJSA-N	1	0	409.530	5.084	50	5		HJBARO
C[NH+](C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1cccs1	ZINC000011614636	559114465	/nfs/dbraw/zinc/11/44/65/559114465.db2.gz	FDIKOGXLCXHVAR-HXUWFJFHSA-N	1	0	418.518	4.505	50	5		HJBARO
Clc1ccc2nc(C[N+]3(Cc4cn5cc(Cl)ccc5n4)CCCCC3)cn2c1	ZINC000032912497	526969978	/nfs/dbraw/zinc/96/99/78/526969978.db2.gz	RTOCMGNAXUWNJC-UHFFFAOYSA-N	1	0	415.348	4.990	50	5		HJBARO
C[N@H+](Cc1ccccc1NC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1	ZINC000002632745	568791377	/nfs/dbraw/zinc/79/13/77/568791377.db2.gz	PKGFFGSSCQJOPH-UHFFFAOYSA-N	1	0	409.486	4.571	50	5		HJBARO
Cc1cccc(C(=O)NCc2ccccc2-c2ccc(C[NH+](C)C)cc2)c1[N+](=O)[O-]	ZINC000012909108	569021675	/nfs/dbraw/zinc/02/16/75/569021675.db2.gz	CATBAPLFHGBTRI-UHFFFAOYSA-N	1	0	403.482	4.562	50	5		HJBARO
CCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21	ZINC000009958767	571291817	/nfs/dbraw/zinc/29/18/17/571291817.db2.gz	YKPVQDHLUKSAAL-UHFFFAOYSA-N	1	0	421.501	4.593	50	5		HJBARO