smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCC(=C[N+](=O)[O-])CC1	198020177	538182697	/nfs/dbraw/zinc/18/26/97/538182697.db2.gz	VTFBXJOHCHWVTC-UHFFFAOYSA-N	1	0	156.185	0.873	50	5		ACBARO
O=[N+]([O-])C=C1CC[NH2+]CC1	675062529	538449903	/nfs/dbraw/zinc/44/99/03/538449903.db2.gz	HLWBWBQFUXINOW-UHFFFAOYSA-N	1	0	142.158	0.530	50	5		ACBARO
COC(=O)[C@@H](C)C[N+](C)(C)C	3201971	560188858	/nfs/dbraw/zinc/18/88/58/560188858.db2.gz	WZGFELKFLFTBDN-ZETCQYMHSA-N	1	0	160.237	0.502	50	5	in-vitro	ACBARO
COC(=O)[C@H](C)C[N+](C)(C)C	3201973	560188872	/nfs/dbraw/zinc/18/88/72/560188872.db2.gz	WZGFELKFLFTBDN-SSDOTTSWSA-N	1	0	160.237	0.502	50	5	in-vitro	ACBARO
C[C@H]1O[C@@H](C[N+](C)(C)C)C[C@@H]1O	8602482	571692564	/nfs/dbraw/zinc/69/25/64/571692564.db2.gz	UQOFGTXDASPNLL-HLTSFMKQSA-N	1	0	174.264	0.231	50	5	endogenous,in-man	ACBARO
CC(=O)OCC[N+](C)(C)C	3079336	574411945	/nfs/dbraw/zinc/41/19/45/574411945.db2.gz	OIPILFWXSMYKGL-UHFFFAOYSA-N	1	0	146.210	0.256	50	5	endogenous,fda	ACBARO
C[C@@H]1O[C@@H](C[N+](C)(C)C)C[C@H]1O	8602481	574412922	/nfs/dbraw/zinc/41/29/22/574412922.db2.gz	UQOFGTXDASPNLL-DJLDLDEBSA-N	1	0	174.264	0.231	50	5	endogenous,in-man	ACBARO
C[N+]12CCC(CC1)[C@H](O)C2	502092	342940334	/nfs/dbraw/zinc/94/03/34/342940334.db2.gz	COGVKUASZSWOLT-QJAFJHJLSA-N	1	0	142.222	0.218	50	5	in-vitro	ACBARO
C[C@H]1C[N+](C)(C)CCC1=O	12418135	343030874	/nfs/dbraw/zinc/03/08/74/343030874.db2.gz	KVYVNJNCBAMSKA-ZETCQYMHSA-N	1	0	142.222	0.672	50	5		ACBARO
C=CC(=O)NCCC[N+](C)(C)C	2564790	166155795	/nfs/dbraw/zinc/15/57/95/166155795.db2.gz	RUACIFFMSHZUKZ-UHFFFAOYSA-O	1	0	171.264	0.385	50	5	in-vitro	ACBARO
C=CC(=O)OCC[N+](C)(C)C	2571944	166159673	/nfs/dbraw/zinc/15/96/73/166159673.db2.gz	AIUAMYPYEUQVEM-UHFFFAOYSA-N	1	0	158.221	0.422	50	5		ACBARO
C=C[N+](C)(C)C	1686874	166221982	/nfs/dbraw/zinc/22/19/82/166221982.db2.gz	PPJWCUOWPVSSSW-UHFFFAOYSA-N	1	0	86.158	0.836	50	5	endogenous,in-man	ACBARO
CC(=O)CC[N+](C)(C)C	1625668	166245331	/nfs/dbraw/zinc/24/53/31/166245331.db2.gz	NTWFHVOVQPKBES-UHFFFAOYSA-N	1	0	130.211	0.672	50	5	in-vitro	ACBARO
CC(=O)O[C@@H](C)C[N+](C)(C)C	3831050	166291299	/nfs/dbraw/zinc/29/12/99/166291299.db2.gz	NZWOPGCLSHLLPA-ZETCQYMHSA-N	1	0	160.237	0.644	50	5	fda	ACBARO
CC(=O)O[C@H](C)C[N+](C)(C)C	3831051	166292738	/nfs/dbraw/zinc/29/27/38/166292738.db2.gz	NZWOPGCLSHLLPA-SSDOTTSWSA-N	1	0	160.237	0.644	50	5	fda	ACBARO
CC(=O)SCC[N+](C)(C)C	163689	166296478	/nfs/dbraw/zinc/29/64/78/166296478.db2.gz	GFFIJCYHQYHUHB-UHFFFAOYSA-N	1	0	162.278	0.972	50	5	in-vitro	ACBARO
CC(C)(C)n1nnnc1C[N+](C)(C)C	499836	166392194	/nfs/dbraw/zinc/39/21/94/166392194.db2.gz	BBLKPSPIQRUNCJ-UHFFFAOYSA-N	1	0	198.294	0.634	50	5		ACBARO
CC1(C)[C@@H]([N+](C)(C)C)CS1(=O)=O	5052417	166700648	/nfs/dbraw/zinc/70/06/48/166700648.db2.gz	DAAMLCAHNHHOSF-ZETCQYMHSA-N	1	0	192.304	0.268	50	5		ACBARO
CCC[N+]12CCC(CC1)[C@H](O)C2	547215	167096963	/nfs/dbraw/zinc/09/69/63/167096963.db2.gz	TXNQRNVKZKTNDK-HSOILSAZSA-N	1	0	170.276	0.998	50	5		ACBARO
CCC[N+]12CCC(CC1)[C@@H](O)C2	547216	167097528	/nfs/dbraw/zinc/09/75/28/167097528.db2.gz	TXNQRNVKZKTNDK-YVNMAJEFSA-N	1	0	170.276	0.998	50	5		ACBARO
CC[N+]12CCC(CC1)[C@H](O)C2	547262	167713119	/nfs/dbraw/zinc/71/31/19/167713119.db2.gz	FPWWFVLCKJHJDG-HWOCKDDLSA-N	1	0	156.249	0.608	50	5		ACBARO
C[NH2+]C[C@@H](O)c1ccc([N+](=O)[O-])cc1	162397	168008095	/nfs/dbraw/zinc/00/80/95/168008095.db2.gz	CCRPAZWXXRIRRS-SECBINFHSA-N	1	0	196.206	0.848	50	5		ACBARO
C[NH2+]C[C@H](O)c1ccc([N+](=O)[O-])cc1	162395	168012861	/nfs/dbraw/zinc/01/28/61/168012861.db2.gz	CCRPAZWXXRIRRS-VIFPVBQESA-N	1	0	196.206	0.848	50	5		ACBARO
C[NH2+]Cc1cc([N+](=O)[O-])nn1C	72209732	168016603	/nfs/dbraw/zinc/01/66/03/168016603.db2.gz	QIQXZXOBJQXCMD-UHFFFAOYSA-N	1	0	170.172	0.048	50	5		ACBARO
C[NH2+]Cc1ccc([N+](=O)[O-])o1	37184176	168017536	/nfs/dbraw/zinc/01/75/36/168017536.db2.gz	WPJBNWPRNSFKDW-UHFFFAOYSA-N	1	0	156.141	0.907	50	5		ACBARO
COC(=O)C1CC[N+](C)(C)CC1	2900784	168083898	/nfs/dbraw/zinc/08/38/98/168083898.db2.gz	IBZUPTLHHRYQJZ-UHFFFAOYSA-N	1	0	172.248	0.646	50	5		ACBARO
COC(=O)[C@@H]1C[N+]2(C)CCC1CC2	6469490	168114589	/nfs/dbraw/zinc/11/45/89/168114589.db2.gz	BKJGNKLGBXHKTH-INWMGODYSA-N	1	0	184.259	0.646	50	5		ACBARO
COC(=O)[C@H]1C[N+]2(C)CCC1CC2	2519008	168123092	/nfs/dbraw/zinc/12/30/92/168123092.db2.gz	BKJGNKLGBXHKTH-YUCVTWSNSA-N	1	0	184.259	0.646	50	5		ACBARO
COCC[N+]1(C)CCCC1	90555924	168174903	/nfs/dbraw/zinc/17/49/03/168174903.db2.gz	IDTCZPKYVMKLRZ-UHFFFAOYSA-N	1	0	144.238	0.873	50	5	in-vitro	ACBARO
C[C@@H](C[NH+](C)C)[N+](=O)[O-]	39077972	168341007	/nfs/dbraw/zinc/34/10/07/168341007.db2.gz	DXZMDABJBOTWTA-YFKPBYRVSA-N	1	0	132.163	0.213	50	5	in-vitro	ACBARO
C[C@@H](C[N+](C)(C)C)OC(N)=O	83	168352397	/nfs/dbraw/zinc/35/23/97/168352397.db2.gz	NZUPCNDJBJXXRF-LURJTMIESA-O	1	0	161.225	0.176	50	5	fda	ACBARO
C[C@@H](O)C[N+](C)(C)C	901306	168397417	/nfs/dbraw/zinc/39/74/17/168397417.db2.gz	JPKKMFOXWKNEEN-ZCFIWIBFSA-N	1	0	118.200	0.073	50	5	in-vitro	ACBARO
C[C@@H]1C[N+](C)(C)C[C@@H](C)C1=O	1721941	168480911	/nfs/dbraw/zinc/48/09/11/168480911.db2.gz	FKHHEULYQKTXQD-HTQZYQBOSA-N	1	0	156.249	0.918	50	5		ACBARO
C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O	2516022	168489542	/nfs/dbraw/zinc/48/95/42/168489542.db2.gz	UQOFGTXDASPNLL-XHNCKOQMSA-N	1	0	174.264	0.231	50	5	endogenous,in-man	ACBARO
C[C@@H]1O[C@@H](C[N+](C)(C)C)C[C@@H]1O	8584727	168489622	/nfs/dbraw/zinc/48/96/22/168489622.db2.gz	UQOFGTXDASPNLL-YIZRAAEISA-N	1	0	174.264	0.231	50	5	endogenous,in-man	ACBARO
C[C@H]1C[N+](C)(C)C[C@@H](C)C1=O	16952643	168665511	/nfs/dbraw/zinc/66/55/11/168665511.db2.gz	FKHHEULYQKTXQD-OCAPTIKFSA-N	1	0	156.249	0.918	50	5		ACBARO
C[N+](C)(C)CCCO	1566370	168692294	/nfs/dbraw/zinc/69/22/94/168692294.db2.gz	AACHVWXCVWWMSI-UHFFFAOYSA-N	1	0	118.200	0.075	50	5		ACBARO
C[N+](C)(C)CCCC[C@H]([NH3+])C(=O)[O-]	1529747	168692466	/nfs/dbraw/zinc/69/24/66/168692466.db2.gz	MXNRLFUSFKVQSK-QMMMGPOBSA-O	1	0	189.279	0.275	50	5	endogenous,in-man	ACBARO
C[N+](C)(C)CC1(CO)CC1	71777958	168692651	/nfs/dbraw/zinc/69/26/51/168692651.db2.gz	FRFRFCARJKGWLR-UHFFFAOYSA-N	1	0	144.238	0.465	50	5		ACBARO
C[N@@+]12CCC[C@H]1CC(=O)NCC2	247652241	168693478	/nfs/dbraw/zinc/69/34/78/168693478.db2.gz	NSJNXTNRNAJDOT-KWQFWETISA-O	1	0	169.248	0.115	50	5		ACBARO
C[N@@+]12CCCC[C@@H]1CNC(=O)CC2	247693924	168693563	/nfs/dbraw/zinc/69/35/63/168693563.db2.gz	XZANKJFLTAKDDW-SKDRFNHKSA-O	1	0	183.275	0.505	50	5		ACBARO
C[N@+]12CCCC[C@H]1CC(=O)NCC2	247639514	168693572	/nfs/dbraw/zinc/69/35/72/168693572.db2.gz	GCEWMGFMEGCHQV-JOYOIKCWSA-O	1	0	183.275	0.505	50	5		ACBARO
C[N@@+]12CCCC[C@H]1CNC(=O)CC2	247693461	168693608	/nfs/dbraw/zinc/69/36/08/168693608.db2.gz	XZANKJFLTAKDDW-CABZTGNLSA-O	1	0	183.275	0.505	50	5		ACBARO
Cc1ncc([N+](=O)[O-])n1CC[NH3+]	2539640	168968436	/nfs/dbraw/zinc/96/84/36/168968436.db2.gz	FTZVRGDRIAPBKO-UHFFFAOYSA-N	1	0	170.172	0.058	50	5	in-vitro	ACBARO
NC(=[NH2+])Sc1ccc([N+](=O)[O-])cn1	21985579	169139816	/nfs/dbraw/zinc/13/98/16/169139816.db2.gz	TZZIFXUSGCBWBR-UHFFFAOYSA-N	1	0	198.207	0.975	50	5		ACBARO
NC(=[NH2+])c1ccccc1[N+](=O)[O-]	39243736	169140727	/nfs/dbraw/zinc/14/07/27/169140727.db2.gz	JBNVRLURWDLBOD-UHFFFAOYSA-N	1	0	165.152	0.879	50	5		ACBARO
NC(=[NH2+])c1cccc([N+](=O)[O-])c1	155927	169141027	/nfs/dbraw/zinc/14/10/27/169141027.db2.gz	BAAYGBNLZPDGJS-UHFFFAOYSA-N	1	0	165.152	0.879	50	5	in-vitro	ACBARO
NC(=[NH2+])c1ccc(N)c([N+](=O)[O-])c1	34499967	169141144	/nfs/dbraw/zinc/14/11/44/169141144.db2.gz	WMOWOFZBSGDDLY-UHFFFAOYSA-N	1	0	180.167	0.461	50	5		ACBARO
NC(=[NH2+])c1ccc([N+](=O)[O-])cc1	2565176	169141162	/nfs/dbraw/zinc/14/11/62/169141162.db2.gz	RNYJYWQMEZWWPT-UHFFFAOYSA-N	1	0	165.152	0.879	50	5	in-vitro	ACBARO
[NH3+]CCCn1cc([N+](=O)[O-])cn1	2558408	169187213	/nfs/dbraw/zinc/18/72/13/169187213.db2.gz	ZRJCSYHOBOKAOR-UHFFFAOYSA-N	1	0	170.172	0.140	50	5		ACBARO
[NH3+]CCCn1ccc([N+](=O)[O-])n1	2558405	169187743	/nfs/dbraw/zinc/18/77/43/169187743.db2.gz	GVIIIFHNKZRDAN-UHFFFAOYSA-N	1	0	170.172	0.140	50	5		ACBARO
[NH3+]CCNc1ccccc1[N+](=O)[O-]	3888832	169189215	/nfs/dbraw/zinc/18/92/15/169189215.db2.gz	OQOLYTBWYAUNJX-UHFFFAOYSA-N	1	0	181.195	0.965	50	5	in-vitro	ACBARO
[NH3+]CCNc1ccc([N+](=O)[O-])cc1	3877833	169189278	/nfs/dbraw/zinc/18/92/78/169189278.db2.gz	CGTJUSQJKFEMEI-UHFFFAOYSA-N	1	0	181.195	0.965	50	5	in-vitro	ACBARO
[NH3+]CCNCc1ccccc1[N+](=O)[O-]	37712617	169190269	/nfs/dbraw/zinc/19/02/69/169190269.db2.gz	AEVYOOWHCJTENF-UHFFFAOYSA-N	1	0	195.222	0.643	50	5	in-vitro	ACBARO
[NH3+]CCNc1ccc([N+](=O)[O-])cn1	3860908	169191050	/nfs/dbraw/zinc/19/10/50/169191050.db2.gz	ODHSPTHLPCXPTL-UHFFFAOYSA-N	1	0	182.183	0.360	50	5		ACBARO
[NH3+]CCOc1ccccc1[N+](=O)[O-]	34071221	169191759	/nfs/dbraw/zinc/19/17/59/169191759.db2.gz	OGGXRSWZKCEKMX-UHFFFAOYSA-N	1	0	182.179	0.932	50	5	in-vitro	ACBARO
[NH3+]CCOc1ccc([N+](=O)[O-])cc1	15021079	169192011	/nfs/dbraw/zinc/19/20/11/169192011.db2.gz	HIEVUCALPWFEFA-UHFFFAOYSA-N	1	0	182.179	0.932	50	5	in-vitro	ACBARO
[NH3+]CCOc1cccc([N+](=O)[O-])c1	38079712	169192061	/nfs/dbraw/zinc/19/20/61/169192061.db2.gz	HJGILQJJFYDIRR-UHFFFAOYSA-N	1	0	182.179	0.932	50	5		ACBARO
[NH3+]CCOc1ccc([N+](=O)[O-])cn1	51870250	169192152	/nfs/dbraw/zinc/19/21/52/169192152.db2.gz	HCMGBIOHBAZQGM-UHFFFAOYSA-N	1	0	183.167	0.327	50	5		ACBARO
[NH3+]CCSc1n[nH]cc1[N+](=O)[O-]	6953616	169192694	/nfs/dbraw/zinc/19/26/94/169192694.db2.gz	QWINZSZOQJTVGZ-UHFFFAOYSA-N	1	0	188.212	0.369	50	5		ACBARO
[NH3+]CCn1cc(Cl)c([N+](=O)[O-])n1	2535105	169201664	/nfs/dbraw/zinc/20/16/64/169201664.db2.gz	FQAXTOFRRIAXOJ-UHFFFAOYSA-N	1	0	190.590	0.403	50	5		ACBARO
[NH3+]C[C@@H](O)c1ccc([N+](=O)[O-])cc1	374248	169204601	/nfs/dbraw/zinc/20/46/01/169204601.db2.gz	DZOWZBGCZPHHLM-MRVPVSSYSA-N	1	0	182.179	0.587	50	5	in-vitro	ACBARO
[NH3+]C[C@@H](O)c1cccc([N+](=O)[O-])c1	59700730	169205552	/nfs/dbraw/zinc/20/55/52/169205552.db2.gz	RQHJQKOWMLMDBL-MRVPVSSYSA-N	1	0	182.179	0.587	50	5	in-vitro	ACBARO
[NH3+]C[C@H](O)c1cccc([N+](=O)[O-])c1	59700731	169214426	/nfs/dbraw/zinc/21/44/26/169214426.db2.gz	RQHJQKOWMLMDBL-QMMMGPOBSA-N	1	0	182.179	0.587	50	5	in-vitro	ACBARO
[NH3+]C[C@H](O)c1ccc([N+](=O)[O-])cc1	374249	169214459	/nfs/dbraw/zinc/21/44/59/169214459.db2.gz	DZOWZBGCZPHHLM-QMMMGPOBSA-N	1	0	182.179	0.587	50	5	in-vitro	ACBARO
Nc1ccc([N+](=O)[O-])cc1C[NH3+]	43160254	169220124	/nfs/dbraw/zinc/22/01/24/169220124.db2.gz	UZDTZHVLWHURHZ-UHFFFAOYSA-N	1	0	167.168	0.636	50	5	in-vitro	ACBARO
[NH3+]Cc1cc([N+](=O)[O-])ccn1	39090990	169220607	/nfs/dbraw/zinc/22/06/07/169220607.db2.gz	IRXZAESUDRFBDZ-UHFFFAOYSA-N	1	0	153.141	0.449	50	5	in-vitro	ACBARO
[NH3+]Cc1ccc([N+](=O)[O-])o1	37184011	169223332	/nfs/dbraw/zinc/22/33/32/169223332.db2.gz	IQVPHXCRBFPVQJ-UHFFFAOYSA-N	1	0	142.114	0.647	50	5	in-vitro	ACBARO
Nc1ccc(C[NH3+])cc1[N+](=O)[O-]	15446049	169223787	/nfs/dbraw/zinc/22/37/87/169223787.db2.gz	VYPGEDMAENMAAQ-UHFFFAOYSA-N	1	0	167.168	0.636	50	5	in-vitro	ACBARO
[NH3+]Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	22262372	169228907	/nfs/dbraw/zinc/22/89/07/169228907.db2.gz	BRGDBWNIKSYHTD-UHFFFAOYSA-N	1	0	192.178	0.930	50	5	in-vitro	ACBARO
[NH3+]Cc1ncccc1[N+](=O)[O-]	59823055	169231750	/nfs/dbraw/zinc/23/17/50/169231750.db2.gz	CCSXJBGBEXZUAD-UHFFFAOYSA-N	1	0	153.141	0.449	50	5	in-vitro	ACBARO
[NH3+][C@@H]1CCc2ncc([N+](=O)[O-])cc2C1	95347543	169256384	/nfs/dbraw/zinc/25/63/84/169256384.db2.gz	XKJLXWDSLQVQFY-SSDOTTSWSA-N	1	0	193.206	0.806	50	5	in-vitro	ACBARO
[NH3+][C@H](CO)Cc1ccc([N+](=O)[O-])cc1	38761734	169267441	/nfs/dbraw/zinc/26/74/41/169267441.db2.gz	PCLGMKWXPXAGEO-QMMMGPOBSA-N	1	0	196.206	0.457	50	5		ACBARO
[NH3+][C@H]1CCc2ncc([N+](=O)[O-])cc2C1	95347544	169277270	/nfs/dbraw/zinc/27/72/70/169277270.db2.gz	XKJLXWDSLQVQFY-ZETCQYMHSA-N	1	0	193.206	0.806	50	5	in-vitro	ACBARO
[NH3+][C@H]1C[C@H](n2cnc([N+](=O)[O-])c2)C1	101003754	169278192	/nfs/dbraw/zinc/27/81/92/169278192.db2.gz	RNVXOAVJOJVPQT-OLQVQODUSA-N	1	0	182.183	0.454	50	5		ACBARO
[NH3+][C@H]1C[C@@H](n2cnc([N+](=O)[O-])c2)C1	100017894	169278465	/nfs/dbraw/zinc/27/84/65/169278465.db2.gz	RNVXOAVJOJVPQT-IZLXSQMJSA-N	1	0	182.183	0.454	50	5		ACBARO
O=[N+]([O-])c1cnc2c(c1)CC[NH2+]C2	95642442	169415065	/nfs/dbraw/zinc/41/50/65/169415065.db2.gz	QJKGWLHMWFVSND-UHFFFAOYSA-N	1	0	179.179	0.636	50	5		ACBARO
C[N+]12CCC(CC1)[C@@H](O)C2	502093	170995454	/nfs/dbraw/zinc/99/54/54/170995454.db2.gz	COGVKUASZSWOLT-MGURRDGZSA-N	1	0	142.222	0.218	50	5	in-vitro	ACBARO
COC(=O)[C@H]1CCC[N+](C)(C)C1	1701694	171001315	/nfs/dbraw/zinc/00/13/15/171001315.db2.gz	WFSQXVBGPAYCDP-QMMMGPOBSA-N	1	0	172.248	0.646	50	5		ACBARO
C[N+]1(C)CCC(=O)CC1	1744525	171002207	/nfs/dbraw/zinc/00/22/07/171002207.db2.gz	XFTOTHNHXWGHQR-UHFFFAOYSA-N	1	0	128.195	0.426	50	5		ACBARO
COC(=O)[C@@H]1CCC[N+](C)(C)C1	2165320	171004808	/nfs/dbraw/zinc/00/48/08/171004808.db2.gz	WFSQXVBGPAYCDP-MRVPVSSYSA-N	1	0	172.248	0.646	50	5		ACBARO
[NH3+]CC(=O)Nc1ccc([N+](=O)[O-])cc1	4181880	171011204	/nfs/dbraw/zinc/01/12/04/171011204.db2.gz	VZZMNSJSZXVCCW-UHFFFAOYSA-N	1	0	195.178	0.492	50	5	in-vitro	ACBARO
[NH3+]CC(=O)Nc1ccccc1[N+](=O)[O-]	6095379	171019395	/nfs/dbraw/zinc/01/93/95/171019395.db2.gz	YLOOYNJUAMLMAA-UHFFFAOYSA-N	1	0	195.178	0.492	50	5	in-vitro	ACBARO
O=[N+]([O-])C1CC[NH2+]CC1	73658740	171112159	/nfs/dbraw/zinc/11/21/59/171112159.db2.gz	OWXZCNQZUBIVHN-UHFFFAOYSA-N	1	0	130.147	0.015	50	5		ACBARO
[NH3+]C1(c2cccc([N+](=O)[O-])c2)COC1	95630852	171136476	/nfs/dbraw/zinc/13/64/76/171136476.db2.gz	SFNGYCGXEXXQOK-UHFFFAOYSA-N	1	0	194.190	0.779	50	5		ACBARO
CC1(C)[C@H]([N+](C)(C)C)CS1(=O)=O	1725395	171207820	/nfs/dbraw/zinc/20/78/20/171207820.db2.gz	DAAMLCAHNHHOSF-SSDOTTSWSA-N	1	0	192.304	0.268	50	5		ACBARO
C[N+](C)(C)[C@H]1CCC=CNC(=O)C1	71786991	325606053	/nfs/dbraw/zinc/60/60/53/325606053.db2.gz	JUUNEDJRNWDKKQ-VIFPVBQESA-O	1	0	183.275	0.875	50	5		ACBARO
C[N+](C)(C)c1cnc(N)nc1	80311	342925787	/nfs/dbraw/zinc/92/57/87/342925787.db2.gz	GOKKMIAVUQFSIK-UHFFFAOYSA-N	1	0	153.209	0.256	50	5		ACBARO
CC[N+](CC)(CC)CCO	394634	342937446	/nfs/dbraw/zinc/93/74/46/342937446.db2.gz	GZBUMTPCIKCWFW-UHFFFAOYSA-N	1	0	146.254	0.855	50	5	in-vitro	ACBARO
CC[N+]12CCC(CC1)[C@@H](O)C2	547263	342940789	/nfs/dbraw/zinc/94/07/89/342940789.db2.gz	FPWWFVLCKJHJDG-KYHHOPLUSA-N	1	0	156.249	0.608	50	5		ACBARO
C[C@H](O)C[N+](C)(C)C	901304	342942070	/nfs/dbraw/zinc/94/20/70/342942070.db2.gz	JPKKMFOXWKNEEN-LURJTMIESA-N	1	0	118.200	0.073	50	5	in-vitro	ACBARO
C[N+](C)(C)C	967771	342942287	/nfs/dbraw/zinc/94/22/87/342942287.db2.gz	QEMXHQIAXOOASZ-UHFFFAOYSA-N	1	0	74.147	0.322	50	5	in-vivo	ACBARO
CC[N+]1(C)CCOCC1	1681600	342957849	/nfs/dbraw/zinc/95/78/49/342957849.db2.gz	NWORVTSPNLVHSH-UHFFFAOYSA-N	1	0	130.211	0.483	50	5	in-vitro	ACBARO
C[N+](C)(C)C[C@H]1CO1	1682434	342958022	/nfs/dbraw/zinc/95/80/22/342958022.db2.gz	LRQFRDLKOBFOSG-LURJTMIESA-N	1	0	116.184	0.091	50	5	in-vitro	ACBARO
CC[N+](C)(C)C	1720764	342962090	/nfs/dbraw/zinc/96/20/90/342962090.db2.gz	YOMFVLRTMZWACQ-UHFFFAOYSA-N	1	0	88.174	0.713	50	5	world	ACBARO
C[C@H]1C[N+](C)(C)C[C@H](C)C1=O	1721942	342962457	/nfs/dbraw/zinc/96/24/57/342962457.db2.gz	FKHHEULYQKTXQD-YUMQZZPRSA-N	1	0	156.249	0.918	50	5		ACBARO
CCC(=O)OCC[N+](C)(C)C	1736021	342963403	/nfs/dbraw/zinc/96/34/03/342963403.db2.gz	VVQZRZCFJJZEKN-UHFFFAOYSA-N	1	0	160.237	0.646	50	5	endogenous,in-man	ACBARO
C[N+](C)(C)C[C@@H]1CO1	2033074	342967524	/nfs/dbraw/zinc/96/75/24/342967524.db2.gz	LRQFRDLKOBFOSG-ZCFIWIBFSA-N	1	0	116.184	0.091	50	5	in-vitro	ACBARO
Cc1nn(CC[NH3+])c(C)c1[N+](=O)[O-]	2534306	342975116	/nfs/dbraw/zinc/97/51/16/342975116.db2.gz	GOCIJNUPEKWKQA-UHFFFAOYSA-N	1	0	184.199	0.367	50	5		ACBARO
Cc1cc([N+](=O)[O-])nn1CC[NH3+]	2535106	342975184	/nfs/dbraw/zinc/97/51/84/342975184.db2.gz	AGYDMAYMTURUBH-UHFFFAOYSA-N	1	0	170.172	0.058	50	5		ACBARO
Cc1nn(CCC[NH3+])c(C)c1[N+](=O)[O-]	2558404	342976623	/nfs/dbraw/zinc/97/66/23/342976623.db2.gz	BMJJDBPIECAJGR-UHFFFAOYSA-N	1	0	198.226	0.757	50	5		ACBARO
C[C@H](C[N+](C)(C)C)OC(N)=O	3830314	342984761	/nfs/dbraw/zinc/98/47/61/342984761.db2.gz	NZUPCNDJBJXXRF-ZCFIWIBFSA-O	1	0	161.225	0.176	50	5	fda	ACBARO
CC1=Cn2c(C)nc([N+](=O)[O-])c2N[NH2+]1	4074240	342987179	/nfs/dbraw/zinc/98/71/79/342987179.db2.gz	VDXQWTGSSPTYAJ-UHFFFAOYSA-N	1	0	195.182	0.901	50	5		ACBARO
CC[N+](CC)(CC)CC(=N)NO	6507035	343015037	/nfs/dbraw/zinc/01/50/37/343015037.db2.gz	XAQBCKJTEKMTCQ-UHFFFAOYSA-N	1	0	174.268	0.819	50	5		ACBARO
Cc1cc([N+](=O)[O-])nn1CCC[NH3+]	12357751	343028792	/nfs/dbraw/zinc/02/87/92/343028792.db2.gz	KXNWEYIERAXIBS-UHFFFAOYSA-N	1	0	184.199	0.449	50	5		ACBARO
CC[N+]1(C)CCC(=O)CC1	38241756	343185948	/nfs/dbraw/zinc/18/59/48/343185948.db2.gz	UATQXQCSMWRPEZ-UHFFFAOYSA-N	1	0	142.222	0.816	50	5		ACBARO
CN1C[C@H]2CC[C@@H](CC1=O)[N+]2(C)C	71786964	343558460	/nfs/dbraw/zinc/55/84/60/343558460.db2.gz	LBWVNOSPLXVSER-DTWKUNHWSA-N	1	0	183.275	0.456	50	5		ACBARO
C[NH+](C)CCn1cc([N+](=O)[O-])cn1	74938166	343575054	/nfs/dbraw/zinc/57/50/54/343575054.db2.gz	TWXOILOJQLTRJY-UHFFFAOYSA-N	1	0	184.199	0.353	50	5		ACBARO
C[N@+]12CCCC[C@@H]1CC(=O)NCC2	247639510	344826399	/nfs/dbraw/zinc/82/63/99/344826399.db2.gz	GCEWMGFMEGCHQV-BXKDBHETSA-O	1	0	183.275	0.505	50	5		ACBARO
C[N@+]12CCC[C@H]1CC(=O)NCC2	247652237	344826402	/nfs/dbraw/zinc/82/64/02/344826402.db2.gz	NSJNXTNRNAJDOT-GZMMTYOYSA-O	1	0	169.248	0.115	50	5		ACBARO
C[N@@+]12CCCC[C@H]1CC(=O)NCC2	247639512	344826426	/nfs/dbraw/zinc/82/64/26/344826426.db2.gz	GCEWMGFMEGCHQV-CABZTGNLSA-O	1	0	183.275	0.505	50	5		ACBARO
C[N@@+]12CCC[C@@H]1CC(=O)NCC2	247652239	344826436	/nfs/dbraw/zinc/82/64/36/344826436.db2.gz	NSJNXTNRNAJDOT-KCJUWKMLSA-O	1	0	169.248	0.115	50	5		ACBARO
C[N@+]12CCC[C@@H]1CC(=O)NCC2	247652243	344826439	/nfs/dbraw/zinc/82/64/39/344826439.db2.gz	NSJNXTNRNAJDOT-LDYMZIIASA-O	1	0	169.248	0.115	50	5		ACBARO
C[N@@+]12CCCC[C@@H]1CC(=O)NCC2	247639516	344826463	/nfs/dbraw/zinc/82/64/63/344826463.db2.gz	GCEWMGFMEGCHQV-SKDRFNHKSA-O	1	0	183.275	0.505	50	5		ACBARO
C[N@+]12CCCC[C@H]1CNC(=O)CC2	247693921	344826474	/nfs/dbraw/zinc/82/64/74/344826474.db2.gz	XZANKJFLTAKDDW-JOYOIKCWSA-O	1	0	183.275	0.505	50	5		ACBARO
C[N@+]12CCCC[C@@H]1CNC(=O)CC2	247693460	344826479	/nfs/dbraw/zinc/82/64/79/344826479.db2.gz	XZANKJFLTAKDDW-BXKDBHETSA-O	1	0	183.275	0.505	50	5		ACBARO
O=[N+]([O-])c1cccc(C2=[NH+]CCN2)c1	121568	351270459	/nfs/dbraw/zinc/27/04/59/351270459.db2.gz	YSCJJOXSVFNSPY-UHFFFAOYSA-N	1	0	191.190	0.945	50	5	in-vivo	ACBARO
CC(C)(CO)[N+](C)(C)C	402584	351279021	/nfs/dbraw/zinc/27/90/21/351279021.db2.gz	ROYKZFRTYJMWFE-UHFFFAOYSA-N	1	0	132.227	0.464	50	5		ACBARO
OC1C[N+]2(CCCCC2)C1	500705	351281347	/nfs/dbraw/zinc/28/13/47/351281347.db2.gz	XEHJOSYPNNEARP-UHFFFAOYSA-N	1	0	142.222	0.362	50	5	in-vitro	ACBARO
O=[N+]([O-])c1ccc(C2=[NH+]CCN2)cc1	608933	351281734	/nfs/dbraw/zinc/28/17/34/351281734.db2.gz	NOPHASKLMDZCSJ-UHFFFAOYSA-N	1	0	191.190	0.945	50	5		ACBARO
O=c1[nH]c2cccc[n+]2c2ncccc12	4629560	351330686	/nfs/dbraw/zinc/33/06/86/351330686.db2.gz	OEORDRHXNPLBAW-UHFFFAOYSA-O	1	0	198.205	0.662	50	5		ACBARO
C[C@@H]1C[N+](C)(C)CCC1=O	12418133	351365375	/nfs/dbraw/zinc/36/53/75/351365375.db2.gz	KVYVNJNCBAMSKA-SSDOTTSWSA-N	1	0	142.222	0.672	50	5		ACBARO
C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@@H]1O	13818253	351372803	/nfs/dbraw/zinc/37/28/03/351372803.db2.gz	UQOFGTXDASPNLL-CIUDSAMLSA-N	1	0	174.264	0.231	50	5	endogenous,in-man	ACBARO
O=[N+]([O-])c1cnc2c(c1)C[NH2+]CC2	34266239	351437547	/nfs/dbraw/zinc/43/75/47/351437547.db2.gz	JGYRPWPCCHANJO-UHFFFAOYSA-N	1	0	179.179	0.636	50	5	in-vitro	ACBARO
O=[N+]([O-])c1cccc(OC2C[NH2+]C2)c1	38580799	351482004	/nfs/dbraw/zinc/48/20/04/351482004.db2.gz	OBOGYFVCVNUEKT-UHFFFAOYSA-N	1	0	194.190	0.945	50	5	in-vitro	ACBARO
O=[N+]([O-])c1ccc(OC2C[NH2+]C2)nc1	42770141	351524761	/nfs/dbraw/zinc/52/47/61/351524761.db2.gz	QTSLAQHZNYRVPX-UHFFFAOYSA-N	1	0	195.178	0.340	50	5		ACBARO
O=[N+]([O-])c1ccc(OC2C[NH2+]C2)cc1	42770047	351524874	/nfs/dbraw/zinc/52/48/74/351524874.db2.gz	DPNOWKDVXBTCMX-UHFFFAOYSA-N	1	0	194.190	0.945	50	5	in-vitro	ACBARO
O=[N+]([O-])c1ccccc1OC1C[NH2+]C1	42770058	351525474	/nfs/dbraw/zinc/52/54/74/351525474.db2.gz	GQHOCWKTNHUTFL-UHFFFAOYSA-N	1	0	194.190	0.945	50	5		ACBARO
O=[N+]([O-])c1ccn(C2CC[NH2+]CC2)n1	43501226	351529494	/nfs/dbraw/zinc/52/94/94/351529494.db2.gz	JZASINRZAINZAP-UHFFFAOYSA-N	1	0	196.210	0.716	50	5	in-vitro	ACBARO
O=[N+]([O-])c1cnn([C@@H]2CCC[NH2+]C2)c1	43501479	351529797	/nfs/dbraw/zinc/52/97/97/351529797.db2.gz	JHBIUGWXJOTGAV-SSDOTTSWSA-N	1	0	196.210	0.716	50	5	in-vitro	ACBARO
O=[N+]([O-])c1cnn(C2CC[NH2+]CC2)c1	43501223	351529832	/nfs/dbraw/zinc/52/98/32/351529832.db2.gz	NGFBJMZEUWOGNH-UHFFFAOYSA-N	1	0	196.210	0.716	50	5		ACBARO
O=[N+]([O-])c1cnn([C@H]2CCC[NH2+]C2)c1	43501480	351529958	/nfs/dbraw/zinc/52/99/58/351529958.db2.gz	JHBIUGWXJOTGAV-ZETCQYMHSA-N	1	0	196.210	0.716	50	5	in-vitro	ACBARO
C[N+](C)(C)[C@@H]1CCC=CNC(=O)C1	71786989	351613738	/nfs/dbraw/zinc/61/37/38/351613738.db2.gz	JUUNEDJRNWDKKQ-SECBINFHSA-O	1	0	183.275	0.875	50	5		ACBARO
C[C@]([NH3+])(CO)c1cccc([N+](=O)[O-])c1	95758270	351673385	/nfs/dbraw/zinc/67/33/85/351673385.db2.gz	AUTVJHZGHBFRNV-VIFPVBQESA-N	1	0	196.206	0.761	50	5		ACBARO
C[C@@]([NH3+])(CO)c1cccc([N+](=O)[O-])c1	95748076	351673498	/nfs/dbraw/zinc/67/34/98/351673498.db2.gz	AUTVJHZGHBFRNV-SECBINFHSA-N	1	0	196.206	0.761	50	5		ACBARO
C[C@]12CN3C[C@](C)(C[N+](C)(C3)C1)C2=O	19323414	371625062	/nfs/dbraw/zinc/62/50/62/371625062.db2.gz	RZBNQZITRJYGRZ-QYJAPNMZSA-N	1	0	195.286	0.315	50	5		ACBARO
CC[N+](C)(C)CCOC	60248449	717132105	/nfs/dbraw/zinc/13/21/05/717132105.db2.gz	KIJWMNYEVKNAGY-UHFFFAOYSA-N	1	0	132.227	0.729	50	5	in-vitro	ACBARO
CC(C)[N+]12CCN(CC1)CC2	34751568	630879001	/nfs/dbraw/zinc/87/90/01/630879001.db2.gz	KYLVMSQHGNJYOH-UHFFFAOYSA-N	1	0	155.265	0.541	50	5		ACBARO