smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+]1CCC(=C[N+](=O)[O-])CC1	675062608	538450004	/nfs/dbraw/zinc/45/00/04/538450004.db2.gz	JKJZGEJUAMSBCH-UHFFFAOYSA-N	1	0	170.212	1.263	50	5		ADBARO
Cc1nn(C)c(C)c1[N+](C)(C)C	33902790	486715463	/nfs/dbraw/zinc/71/54/63/486715463.db2.gz	OSAXXOCIARPTQY-UHFFFAOYSA-N	1	0	168.264	1.234	50	5		ADBARO
C[N@@+]1(c2ccccc2)CCC(N)=N1	245225987	582484075	/nfs/dbraw/zinc/48/40/75/582484075.db2.gz	CQFCMCLJTPNDPB-ZDUSSCGKSA-N	1	0	176.243	1.300	50	5		ADBARO
CC[NH+](CC)CC(C)(C)[N+](=O)[O-]	526059800	582655026	/nfs/dbraw/zinc/65/50/26/582655026.db2.gz	IAIDUZCCMHNVHM-UHFFFAOYSA-N	1	0	174.244	1.384	50	5		ADBARO
CCCC(=O)OCC[N+](C)(C)C	1696214	491020868	/nfs/dbraw/zinc/02/08/68/491020868.db2.gz	YRIBGSCJIMXMPJ-UHFFFAOYSA-N	1	0	174.264	1.036	50	5	endogenous,in-man	ADBARO
C[C@@H](C[NH3+])c1ccccc1[N+](=O)[O-]	83964204	491025957	/nfs/dbraw/zinc/02/59/57/491025957.db2.gz	BTPIVOZKGRJHFY-ZETCQYMHSA-N	1	0	180.207	1.657	50	5		ADBARO
C[C@H](C[NH3+])c1ccccc1[N+](=O)[O-]	83964205	491025958	/nfs/dbraw/zinc/02/59/58/491025958.db2.gz	BTPIVOZKGRJHFY-SSDOTTSWSA-N	1	0	180.207	1.657	50	5		ADBARO
C[N+]1(C)CCN(c2ccccc2)CC1	155006	132178543	/nfs/dbraw/zinc/17/85/43/132178543.db2.gz	MKGIQRNAGSSHRV-UHFFFAOYSA-N	1	0	191.298	1.583	50	5	investigational	ADBARO
CC[N@+]12CCCC[C@@H]1[C@H](CO)CCC2	245311033	136418747	/nfs/dbraw/zinc/41/87/47/136418747.db2.gz	LRRPUHCKSUVOBQ-YNEHKIRRSA-N	1	0	198.330	1.778	50	5	biogenic	ADBARO
CC[N@@+]12CCCC[C@@H]1[C@H](CO)CCC2	245311031	136418748	/nfs/dbraw/zinc/41/87/48/136418748.db2.gz	LRRPUHCKSUVOBQ-XQQFMLRXSA-N	1	0	198.330	1.778	50	5	biogenic	ADBARO
C[N+]12CCC(CC1)C1=C[C@@H](O)CC[C@H]12	403628	342938534	/nfs/dbraw/zinc/93/85/34/342938534.db2.gz	YKFILFDJENPVBD-CXFXUWLJSA-N	1	0	194.298	1.306	50	5		ADBARO
C[N+]1(C)CCCCC1	1504039	342945701	/nfs/dbraw/zinc/94/57/01/342945701.db2.gz	NNCAWEWCFVZOGF-UHFFFAOYSA-N	1	0	114.212	1.247	50	5	in-vitro	ADBARO
C[N+](C)(C)Cc1cccc([N+](=O)[O-])c1	1555280	342946994	/nfs/dbraw/zinc/94/69/94/342946994.db2.gz	ZRSCTBANCBGJHT-UHFFFAOYSA-N	1	0	195.242	1.801	50	5		ADBARO
C[N+](C)(C)Cc1ccccc1	1555236	342947019	/nfs/dbraw/zinc/94/70/19/342947019.db2.gz	YOUGRGFIHBUKRS-UHFFFAOYSA-N	1	0	150.245	1.893	50	5	in-vitro	ADBARO
CCC(=O)SCC[N+](C)(C)C	1627126	342952971	/nfs/dbraw/zinc/95/29/71/342952971.db2.gz	ILWCNQXVCCMVCY-UHFFFAOYSA-N	1	0	176.305	1.362	50	5	in-vitro	ADBARO
C[N+](C)(C)CCC(=O)c1ccccc1	1665472	342955178	/nfs/dbraw/zinc/95/51/78/342955178.db2.gz	NCTDMVAFTYBEOP-UHFFFAOYSA-N	1	0	192.282	1.966	50	5		ADBARO
C[N+](C)(C)CC1CC1	1699083	342959983	/nfs/dbraw/zinc/95/99/83/342959983.db2.gz	ZLMGSEMYQRJWCM-UHFFFAOYSA-N	1	0	114.212	1.103	50	5		ADBARO
C[N+]1(C)CCCCCC1	1666118	342955590	/nfs/dbraw/zinc/95/55/90/342955590.db2.gz	DTAFFHPSEGEQRY-UHFFFAOYSA-N	1	0	128.239	1.637	50	5		ADBARO
C[N+](C)(C)Cc1cccs1	6941003	343016776	/nfs/dbraw/zinc/01/67/76/343016776.db2.gz	XEMORIDZDJGMSC-UHFFFAOYSA-N	1	0	156.274	1.954	50	5		ADBARO
C[N+](C)(C)Cc1cnc2ccccn12	22016706	343077583	/nfs/dbraw/zinc/07/75/83/343077583.db2.gz	SFGIDEJASBILNZ-UHFFFAOYSA-N	1	0	190.270	1.541	50	5		ADBARO
C1=CC[C@@H]2C[N+]3(CCOCC3)CC2=C1	493081	166075442	/nfs/dbraw/zinc/07/54/42/166075442.db2.gz	DELUQFWRUJQBIN-GFCCVEGCSA-N	1	0	192.282	1.350	50	5		ADBARO
C1=CC[C@H]2C[N+]3(CCOCC3)CC2=C1	493082	166075509	/nfs/dbraw/zinc/07/55/09/166075509.db2.gz	DELUQFWRUJQBIN-LBPRGKRZSA-N	1	0	192.282	1.350	50	5		ADBARO
C1CC[N+]2(C1)CCCC2	1646411	166094663	/nfs/dbraw/zinc/09/46/63/166094663.db2.gz	NZSICTQUKULOSA-UHFFFAOYSA-N	1	0	126.223	1.391	50	5	in-vitro	ADBARO
C1CC[N+]2(CC1)CCCC2	15781993	166094904	/nfs/dbraw/zinc/09/49/04/166094904.db2.gz	XEYHFNNNWRPOHF-UHFFFAOYSA-N	1	0	140.250	1.781	50	5		ADBARO
CC(C)(C[NH+]1CCCC1)[N+](=O)[O-]	34338729	166397436	/nfs/dbraw/zinc/39/74/36/166397436.db2.gz	YBXUADBJRHSXIK-UHFFFAOYSA-N	1	0	172.228	1.138	50	5		ADBARO
CC(C)([NH3+])c1ccccc1[N+](=O)[O-]	166178318	166405943	/nfs/dbraw/zinc/40/59/43/166405943.db2.gz	FBMDJSSRYKBKQJ-UHFFFAOYSA-N	1	0	180.207	1.789	50	5		ADBARO
CCCC(=O)SCC[N+](C)(C)C	1592591	166831889	/nfs/dbraw/zinc/83/18/89/166831889.db2.gz	AWBGQVBMGBZGLS-UHFFFAOYSA-N	1	0	190.332	1.753	50	5	in-vivo	ADBARO
CCCC[N+](C)(C)C	1841116	166930580	/nfs/dbraw/zinc/93/05/80/166930580.db2.gz	IUNCEDRRUNZACO-UHFFFAOYSA-N	1	0	116.228	1.493	50	5	in-vitro	ADBARO
CCC[N+](C)(CC)CC	3199978	167095341	/nfs/dbraw/zinc/09/53/41/167095341.db2.gz	KSRKBDUROZKZBR-UHFFFAOYSA-N	1	0	130.255	1.883	50	5	in-vitro	ADBARO
CCC[N+]1(C)CCCC1	38844066	167095949	/nfs/dbraw/zinc/09/59/49/167095949.db2.gz	YQFWGCSKGJMGHE-UHFFFAOYSA-N	1	0	128.239	1.637	50	5	in-vitro	ADBARO
CCC[N+](C)(C)C	1627227	167096045	/nfs/dbraw/zinc/09/60/45/167096045.db2.gz	GSBKRFGXEJLVMI-UHFFFAOYSA-N	1	0	102.201	1.103	50	5	endogenous,in-man	ADBARO
CCC[N+](C)(C)CC	1709045	167097625	/nfs/dbraw/zinc/09/76/25/167097625.db2.gz	ZOZZQPFBMNNPPO-UHFFFAOYSA-N	1	0	116.228	1.493	50	5		ADBARO
CCNC(=[NH2+])c1ccc([N+](=O)[O-])cc1	4181911	167231415	/nfs/dbraw/zinc/23/14/15/167231415.db2.gz	CZTQQGGVPBZUND-UHFFFAOYSA-N	1	0	193.206	1.530	50	5		ADBARO
CC[NH2+]Cc1ccc([N+](=O)[O-])cc1	8227291	167274349	/nfs/dbraw/zinc/27/43/49/167274349.db2.gz	CRBKFFVPLITHLR-UHFFFAOYSA-N	1	0	180.207	1.704	50	5	in-vitro	ADBARO
CC[NH2+]Cc1c(F)cccc1[N+](=O)[O-]	261493876	167275943	/nfs/dbraw/zinc/27/59/43/167275943.db2.gz	LDYLVCYVZYPUJK-UHFFFAOYSA-N	1	0	198.197	1.843	50	5		ADBARO
CC[NH2+]Cc1cccc([N+](=O)[O-])c1	6385346	167277580	/nfs/dbraw/zinc/27/75/80/167277580.db2.gz	VVXKCFGNOOAFGU-UHFFFAOYSA-N	1	0	180.207	1.704	50	5	in-vitro	ADBARO
CC[NH2+]Cc1ccccc1[N+](=O)[O-]	19386399	167278573	/nfs/dbraw/zinc/27/85/73/167278573.db2.gz	OBWDZKHLYOUOCP-UHFFFAOYSA-N	1	0	180.207	1.704	50	5	in-vitro	ADBARO
CCOC(=O)CCC[N+](C)(C)C	2015773	167330825	/nfs/dbraw/zinc/33/08/25/167330825.db2.gz	NFQSXHRKWCFVHZ-UHFFFAOYSA-N	1	0	174.264	1.036	50	5		ADBARO
CC[N+](C)(CC)CCOC	59684573	167712494	/nfs/dbraw/zinc/71/24/94/167712494.db2.gz	BXHHZLMBMOBPEH-UHFFFAOYSA-N	1	0	146.254	1.119	50	5	in-vitro	ADBARO
CC[N+]1(C)CCCCC1	1559720	167713422	/nfs/dbraw/zinc/71/34/22/167713422.db2.gz	WACRAFUNNYGNEQ-UHFFFAOYSA-N	1	0	128.239	1.637	50	5		ADBARO
CC[N+](CC)(CC)COCCOC	2527991	167713575	/nfs/dbraw/zinc/71/35/75/167713575.db2.gz	PPUSAUHBQQGYQC-UHFFFAOYSA-N	1	0	190.307	1.483	50	5	in-vitro	ADBARO
CC[N+](C)(C)CC	1627226	167714063	/nfs/dbraw/zinc/71/40/63/167714063.db2.gz	ZJHQDSMOYNLVLX-UHFFFAOYSA-N	1	0	102.201	1.103	50	5		ADBARO
CC[N+]1(C)CCCC1	2384151	167714300	/nfs/dbraw/zinc/71/43/00/167714300.db2.gz	NIHOUJYFWMURBG-UHFFFAOYSA-N	1	0	114.212	1.247	50	5	in-vitro	ADBARO
C[NH+](C)CCc1ccc([N+](=O)[O-])cc1	1666787	167839687	/nfs/dbraw/zinc/83/96/87/167839687.db2.gz	QRJSXWJAUQIENU-UHFFFAOYSA-N	1	0	194.234	1.699	50	5	in-vitro	ADBARO
C[NH+](C)Cc1ccc(N)c([N+](=O)[O-])c1	50792921	167845125	/nfs/dbraw/zinc/84/51/25/167845125.db2.gz	ZVIOAVVHBYSARU-UHFFFAOYSA-N	1	0	195.222	1.239	50	5	in-vitro	ADBARO
CN1C[C@H]([N+](C)(C)C)CCCCC1=O	71786977	167942786	/nfs/dbraw/zinc/94/27/86/167942786.db2.gz	LUVOOERLFFWHJH-SNVBAGLBSA-N	1	0	199.318	1.094	50	5		ADBARO
CNC(=[NH2+])c1ccc([N+](=O)[O-])cc1	4014343	167948191	/nfs/dbraw/zinc/94/81/91/167948191.db2.gz	OZDQTTLBGSSLIW-UHFFFAOYSA-N	1	0	179.179	1.140	50	5		ADBARO
CNC(=[NH2+])c1cccc([N+](=O)[O-])c1	4013972	167950313	/nfs/dbraw/zinc/95/03/13/167950313.db2.gz	BFPUUDONWTZTRE-UHFFFAOYSA-N	1	0	179.179	1.140	50	5		ADBARO
C[NH2+]CCOc1ccccc1[N+](=O)[O-]	19776824	167998717	/nfs/dbraw/zinc/99/87/17/167998717.db2.gz	YWTUCZRYMNKHKT-UHFFFAOYSA-N	1	0	196.206	1.193	50	5	in-vitro	ADBARO
C[NH2+]CCc1ccccc1[N+](=O)[O-]	53301892	168001037	/nfs/dbraw/zinc/00/10/37/168001037.db2.gz	JKFQTSXUKNGFQF-UHFFFAOYSA-N	1	0	180.207	1.357	50	5	in-vitro	ADBARO
C[NH2+]CCc1cccc([N+](=O)[O-])c1	53301907	168001564	/nfs/dbraw/zinc/00/15/64/168001564.db2.gz	BJKDAZHJJDPDLU-UHFFFAOYSA-N	1	0	180.207	1.357	50	5	in-vitro	ADBARO
C[NH2+]CCc1ccc([N+](=O)[O-])cc1	2568348	168002409	/nfs/dbraw/zinc/00/24/09/168002409.db2.gz	PTPPVTUXJDJAGY-UHFFFAOYSA-N	1	0	180.207	1.357	50	5	in-vitro	ADBARO
C[NH2+]Cc1c(F)cccc1[N+](=O)[O-]	95919615	168016704	/nfs/dbraw/zinc/01/67/04/168016704.db2.gz	JPXQKBPFLSNWBJ-UHFFFAOYSA-N	1	0	184.170	1.453	50	5		ADBARO
C[NH2+]Cc1ccc(C)c([N+](=O)[O-])c1	35014570	168017660	/nfs/dbraw/zinc/01/76/60/168017660.db2.gz	SACBBQRAXSICOL-UHFFFAOYSA-N	1	0	180.207	1.623	50	5		ADBARO
C[NH2+]Cc1ccc([N+](=O)[O-])cc1	161980	168018237	/nfs/dbraw/zinc/01/82/37/168018237.db2.gz	JLKRJHPQNYVSGM-UHFFFAOYSA-N	1	0	166.180	1.314	50	5	in-vitro	ADBARO
C[NH2+]Cc1ccc(OC)c([N+](=O)[O-])c1	20567122	168018997	/nfs/dbraw/zinc/01/89/97/168018997.db2.gz	XUGVVFYRRQYFGB-UHFFFAOYSA-N	1	0	196.206	1.323	50	5		ADBARO
C[NH2+]Cc1ccc(OC)cc1[N+](=O)[O-]	67801438	168019131	/nfs/dbraw/zinc/01/91/31/168019131.db2.gz	DQHRZEBHVYHUMG-UHFFFAOYSA-N	1	0	196.206	1.323	50	5	in-vitro	ADBARO
C[NH2+]Cc1cccc([N+](=O)[O-])c1	161979	168019499	/nfs/dbraw/zinc/01/94/99/168019499.db2.gz	NTPAPKLGADEFAM-UHFFFAOYSA-N	1	0	166.180	1.314	50	5	in-vitro	ADBARO
C[NH2+]Cc1ccccc1[N+](=O)[O-]	1577505	168020139	/nfs/dbraw/zinc/02/01/39/168020139.db2.gz	WGILVXQNSFDASI-UHFFFAOYSA-N	1	0	166.180	1.314	50	5	in-vitro	ADBARO
C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1	4218277	168034006	/nfs/dbraw/zinc/03/40/06/168034006.db2.gz	OFDFLRRBKHRICK-ZETCQYMHSA-N	1	0	180.207	1.875	50	5	in-vitro	ADBARO
C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1	4218278	168051866	/nfs/dbraw/zinc/05/18/66/168051866.db2.gz	OFDFLRRBKHRICK-SSDOTTSWSA-N	1	0	180.207	1.875	50	5	in-vitro	ADBARO
COC(=O)c1ccc(C[N+](C)(C)C)o1	551138	168132938	/nfs/dbraw/zinc/13/29/38/168132938.db2.gz	VQYARFYURIAWBQ-UHFFFAOYSA-N	1	0	198.242	1.272	50	5		ADBARO
COc1cc(C[NH3+])ccc1[N+](=O)[O-]	39017788	168233751	/nfs/dbraw/zinc/23/37/51/168233751.db2.gz	MYKAZHUXAFBMQZ-UHFFFAOYSA-N	1	0	182.179	1.062	50	5		ADBARO
COc1cc(C[NH3+])cc([N+](=O)[O-])c1	83137972	168233991	/nfs/dbraw/zinc/23/39/91/168233991.db2.gz	TYXYDSDXQMFPCM-UHFFFAOYSA-N	1	0	182.179	1.062	50	5		ADBARO
COc1cc([N+](=O)[O-])ccc1C[NH3+]	39038806	168241581	/nfs/dbraw/zinc/24/15/81/168241581.db2.gz	LKRASRBXOKPNED-UHFFFAOYSA-N	1	0	182.179	1.062	50	5		ADBARO
COc1ccc(CC[N+](C)(C)C)cc1	394489	168249935	/nfs/dbraw/zinc/24/99/35/168249935.db2.gz	NHOVBJTUKSSPGY-UHFFFAOYSA-N	1	0	194.298	1.944	50	5		ADBARO
COc1ccc(C[NH3+])cc1[N+](=O)[O-]	4072743	168251643	/nfs/dbraw/zinc/25/16/43/168251643.db2.gz	IEHOMRHZTHOKRM-UHFFFAOYSA-N	1	0	182.179	1.062	50	5	in-vitro	ADBARO
COc1ccc(C[NH3+])c([N+](=O)[O-])c1	4253112	168251714	/nfs/dbraw/zinc/25/17/14/168251714.db2.gz	BIELODAMHRLSCS-UHFFFAOYSA-N	1	0	182.179	1.062	50	5	in-vitro	ADBARO
COc1ccc([N+](=O)[O-])cc1[C@@H](C)[NH3+]	3705689	168260521	/nfs/dbraw/zinc/26/05/21/168260521.db2.gz	HOMURKQULBNCPV-ZCFIWIBFSA-N	1	0	196.206	1.623	50	5	in-vitro	ADBARO
COc1ccc([N+](=O)[O-])cc1C[NH3+]	36379676	168260535	/nfs/dbraw/zinc/26/05/35/168260535.db2.gz	LHQPIGVESZOYNG-UHFFFAOYSA-N	1	0	182.179	1.062	50	5	in-vitro	ADBARO
COc1ccc([N+](=O)[O-])cc1[C@H](C)[NH3+]	3705688	168260831	/nfs/dbraw/zinc/26/08/31/168260831.db2.gz	HOMURKQULBNCPV-LURJTMIESA-N	1	0	196.206	1.623	50	5	in-vitro	ADBARO
C[C@@H](C[NH3+])Nc1ccc([N+](=O)[O-])cc1	3880423	168345014	/nfs/dbraw/zinc/34/50/14/168345014.db2.gz	QTKMXHBBADTCNZ-ZETCQYMHSA-N	1	0	195.222	1.354	50	5		ADBARO
C[C@@H](C[NH3+])c1ccc([N+](=O)[O-])cc1	8498134	168345252	/nfs/dbraw/zinc/34/52/52/168345252.db2.gz	OXHROQJSLGXWIL-ZETCQYMHSA-N	1	0	180.207	1.657	50	5		ADBARO
C[C@@H]([NH3+])c1ccc([N+](=O)[O-])cc1	4072760	168370234	/nfs/dbraw/zinc/37/02/34/168370234.db2.gz	RAEVOBPXEHVUFY-ZCFIWIBFSA-N	1	0	166.180	1.615	50	5	in-vitro	ADBARO
C[C@@H]([NH3+])c1ccccc1[N+](=O)[O-]	21950121	168372939	/nfs/dbraw/zinc/37/29/39/168372939.db2.gz	UWYAACMYPJUURZ-ZCFIWIBFSA-N	1	0	166.180	1.615	50	5	in-vitro	ADBARO
C[C@@H]([NH3+])c1cccc([N+](=O)[O-])c1	2539916	168373007	/nfs/dbraw/zinc/37/30/07/168373007.db2.gz	AVIBPONLEKDCPQ-ZCFIWIBFSA-N	1	0	166.180	1.615	50	5	in-vitro	ADBARO
C[C@@H]1C(=O)CC[N+](C)(C)[C@H]1C	1075987	168407376	/nfs/dbraw/zinc/40/73/76/168407376.db2.gz	BGHHIFRRGZIAOW-YUMQZZPRSA-N	1	0	156.249	1.060	50	5		ADBARO
C[C@@]12CN3C[C@@](C)(C1)C[N+](C)(C3)C2	19328045	168505554	/nfs/dbraw/zinc/50/55/54/168505554.db2.gz	WYHJWRPQOHEJBY-QYJAPNMZSA-N	1	0	181.303	1.136	50	5		ADBARO
C[C@H]([NH3+])c1cccc([N+](=O)[O-])c1	2541527	168557596	/nfs/dbraw/zinc/55/75/96/168557596.db2.gz	AVIBPONLEKDCPQ-LURJTMIESA-N	1	0	166.180	1.615	50	5	in-vitro	ADBARO
C[C@H]1[C@@H](C)C(=O)CC[N+]1(C)C	1075990	168675412	/nfs/dbraw/zinc/67/54/12/168675412.db2.gz	BGHHIFRRGZIAOW-SFYZADRCSA-N	1	0	156.249	1.060	50	5		ADBARO
C[N+](C)(C)CC[C@H](O)c1ccccc1	217480	168691966	/nfs/dbraw/zinc/69/19/66/168691966.db2.gz	WTGPHZLWWQQFMO-LBPRGKRZSA-N	1	0	194.298	1.816	50	5		ADBARO
C[N+](C)(C)C[C@H]1Cc2ccccc2O1	4725777	168691975	/nfs/dbraw/zinc/69/19/75/168691975.db2.gz	KLMPONMSMRLMOL-LLVKDONJSA-N	1	0	192.282	1.696	50	5		ADBARO
C[N+](C)(C)CC1=CC=CC1	96508946	168692432	/nfs/dbraw/zinc/69/24/32/168692432.db2.gz	YUSDUABFLXAYBD-UHFFFAOYSA-N	1	0	138.234	1.579	50	5	in-vitro	ADBARO
C[N+](C)(C)CC[C@@H](O)c1ccccc1	217484	168692525	/nfs/dbraw/zinc/69/25/25/168692525.db2.gz	WTGPHZLWWQQFMO-GFCCVEGCSA-N	1	0	194.298	1.816	50	5		ADBARO
C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1	4276965	168693112	/nfs/dbraw/zinc/69/31/12/168693112.db2.gz	JSDLOLMVNKROEB-UHFFFAOYSA-N	1	0	195.242	1.801	50	5		ADBARO
C[N@+]12CCCC[C@@H]1[C@H](CO)CCC2	252441479	168693676	/nfs/dbraw/zinc/69/36/76/168693676.db2.gz	YAUVTYWHVQNESX-QJPTWQEYSA-N	1	0	184.303	1.388	50	5	biogenic	ADBARO
C[N@+]1(c2ccccc2)CCC(N)=N1	245225986	168693814	/nfs/dbraw/zinc/69/38/14/168693814.db2.gz	CQFCMCLJTPNDPB-CYBMUJFWSA-N	1	0	176.243	1.300	50	5		ADBARO
C[N@@+]1(c2ccccc2)CCC(=O)N1	239046997	168693919	/nfs/dbraw/zinc/69/39/19/168693919.db2.gz	GBNIUGBBABPWSZ-LBPRGKRZSA-O	1	0	177.227	1.059	50	5		ADBARO
C[n+]1cccc2cc([N+](=O)[O-])ccc21	548873	168696064	/nfs/dbraw/zinc/69/60/64/168696064.db2.gz	LLYZFBHYXVCCEV-UHFFFAOYSA-N	1	0	189.194	1.573	50	5		ADBARO
Cc1cc([N+](C)(C)C)ccc1N	281861	168785281	/nfs/dbraw/zinc/78/52/81/168785281.db2.gz	ZDHUPZUERKRHFK-UHFFFAOYSA-N	1	0	165.260	1.774	50	5		ADBARO
Cc1cc([N+](=O)[O-])ccc1NCC[NH3+]	7375548	168785497	/nfs/dbraw/zinc/78/54/97/168785497.db2.gz	DHFJJVFAXKMHDX-UHFFFAOYSA-N	1	0	195.222	1.274	50	5		ADBARO
Cc1ccc(CC[NH3+])cc1[N+](=O)[O-]	82634928	168809699	/nfs/dbraw/zinc/80/96/99/168809699.db2.gz	IRELZUHBQHNEED-UHFFFAOYSA-N	1	0	180.207	1.404	50	5		ADBARO
Cc1ccc([C@@H](C)[NH3+])cc1[N+](=O)[O-]	21950310	168834993	/nfs/dbraw/zinc/83/49/93/168834993.db2.gz	USTZRTLGNJYTTJ-SSDOTTSWSA-N	1	0	180.207	1.923	50	5	in-vitro	ADBARO
Cc1ccc([N+](=O)[O-])cc1NC(N)=[NH2+]	2513613	168845456	/nfs/dbraw/zinc/84/54/56/168845456.db2.gz	LAZBONZCMJREIQ-UHFFFAOYSA-N	1	0	194.194	1.209	50	5	in-vitro	ADBARO
Cn1cccc1C[N+](C)(C)C	4206900	169049532	/nfs/dbraw/zinc/04/95/32/169049532.db2.gz	RCAVJIPGNCUGCC-UHFFFAOYSA-N	1	0	153.249	1.231	50	5		ADBARO
NC(=[NH2+])c1cc(Cl)cc([N+](=O)[O-])c1	4014351	169138832	/nfs/dbraw/zinc/13/88/32/169138832.db2.gz	DBJCEIKWKVUKJV-UHFFFAOYSA-N	1	0	199.597	1.532	50	5		ADBARO
NC(=[NH2+])Nc1c(F)cccc1[N+](=O)[O-]	40448126	169138902	/nfs/dbraw/zinc/13/89/02/169138902.db2.gz	MERXMJGQRGBGLJ-UHFFFAOYSA-N	1	0	198.157	1.039	50	5		ADBARO
NC(=[NH2+])c1cc(Cl)ccc1[N+](=O)[O-]	96345741	169139818	/nfs/dbraw/zinc/13/98/18/169139818.db2.gz	SZZCITJTGWMHLB-UHFFFAOYSA-N	1	0	199.597	1.532	50	5		ADBARO
NC(=[NH2+])c1ccc([N+](=O)[O-])cc1Cl	98213539	169141413	/nfs/dbraw/zinc/14/14/13/169141413.db2.gz	HCIPWAIBRZHNKK-UHFFFAOYSA-N	1	0	199.597	1.532	50	5		ADBARO
[NH3+]CCCCc1ccc([N+](=O)[O-])cc1	35677958	169182020	/nfs/dbraw/zinc/18/20/20/169182020.db2.gz	QPHLFSGMBIJFRA-UHFFFAOYSA-N	1	0	194.234	1.876	50	5	in-vitro	ADBARO
[NH3+]CCCNc1ccc([N+](=O)[O-])cc1	4045567	169183349	/nfs/dbraw/zinc/18/33/49/169183349.db2.gz	GWSAHMGJLUJBQX-UHFFFAOYSA-N	1	0	195.222	1.356	50	5		ADBARO
[NH3+]CCCNc1ccccc1[N+](=O)[O-]	4045568	169184023	/nfs/dbraw/zinc/18/40/23/169184023.db2.gz	GVGDDEYVTBKACE-UHFFFAOYSA-N	1	0	195.222	1.356	50	5	in-vivo	ADBARO
[NH3+]CCCOc1ccccc1[N+](=O)[O-]	33817844	169184650	/nfs/dbraw/zinc/18/46/50/169184650.db2.gz	OWYFLIFPPODJGL-UHFFFAOYSA-N	1	0	196.206	1.322	50	5		ADBARO
[NH3+]CCCOc1ccc([N+](=O)[O-])cc1	1746398	169184955	/nfs/dbraw/zinc/18/49/55/169184955.db2.gz	OQDSYPZEHFBRIK-UHFFFAOYSA-N	1	0	196.206	1.322	50	5		ADBARO
[NH3+]CCCc1ccc([N+](=O)[O-])cc1	19726941	169186084	/nfs/dbraw/zinc/18/60/84/169186084.db2.gz	WEAIFQNRMFIGTR-UHFFFAOYSA-N	1	0	180.207	1.486	50	5	in-vitro	ADBARO
[NH3+]CCc1ccccc1[N+](=O)[O-]	20154426	169197631	/nfs/dbraw/zinc/19/76/31/169197631.db2.gz	UIYSCXBCJJMZQR-UHFFFAOYSA-N	1	0	166.180	1.096	50	5	in-vitro	ADBARO
[NH3+]CCc1ccc([N+](=O)[O-])cc1	3861340	169197929	/nfs/dbraw/zinc/19/79/29/169197929.db2.gz	IOXOZOPLBFXYLM-UHFFFAOYSA-N	1	0	166.180	1.096	50	5	in-vitro	ADBARO
[NH3+]CCc1cccc([N+](=O)[O-])c1	12957668	169198138	/nfs/dbraw/zinc/19/81/38/169198138.db2.gz	WEPKDBHGQDETGY-UHFFFAOYSA-N	1	0	166.180	1.096	50	5	in-vitro	ADBARO
[NH3+]Cc1c(Cl)cccc1[N+](=O)[O-]	31949229	169218417	/nfs/dbraw/zinc/21/84/17/169218417.db2.gz	SPLDTOFRTGVWKF-UHFFFAOYSA-N	1	0	186.598	1.707	50	5		ADBARO
[NH3+]Cc1c(F)cc(F)cc1[N+](=O)[O-]	263624078	169218940	/nfs/dbraw/zinc/21/89/40/169218940.db2.gz	NFISQBZUNIKKSL-UHFFFAOYSA-N	1	0	188.133	1.332	50	5		ADBARO
[NH3+]Cc1cc(F)cc(F)c1[N+](=O)[O-]	263622841	169219880	/nfs/dbraw/zinc/21/98/80/169219880.db2.gz	BIWBDZGRBATTLU-UHFFFAOYSA-N	1	0	188.133	1.332	50	5		ADBARO
[NH3+]Cc1cc(F)c([N+](=O)[O-])c(F)c1	263622712	169220172	/nfs/dbraw/zinc/22/01/72/169220172.db2.gz	AEBSYIVGLQFTHN-UHFFFAOYSA-N	1	0	188.133	1.332	50	5		ADBARO
[NH3+]Cc1cc(F)c(F)c([N+](=O)[O-])c1	257986951	169220549	/nfs/dbraw/zinc/22/05/49/169220549.db2.gz	FDSDNWNHVXVJDP-UHFFFAOYSA-N	1	0	188.133	1.332	50	5		ADBARO
[NH3+]Cc1cc([N+](=O)[O-])ccc1F	44236528	169220552	/nfs/dbraw/zinc/22/05/52/169220552.db2.gz	FFWRFKCUUIPQPQ-UHFFFAOYSA-N	1	0	170.143	1.193	50	5		ADBARO
[NH3+]Cc1cc(F)ccc1[N+](=O)[O-]	96301092	169220570	/nfs/dbraw/zinc/22/05/70/169220570.db2.gz	JVHBZLBJDNVILA-UHFFFAOYSA-N	1	0	170.143	1.193	50	5		ADBARO
[NH3+]Cc1cc([N+](=O)[O-])ccc1Cl	1728166	169220584	/nfs/dbraw/zinc/22/05/84/169220584.db2.gz	FNKRAPUCWHTTPN-UHFFFAOYSA-N	1	0	186.598	1.707	50	5	in-vitro	ADBARO
[NH3+]Cc1cc(Cl)ccc1[N+](=O)[O-]	78675580	169220592	/nfs/dbraw/zinc/22/05/92/169220592.db2.gz	LTXOSXDGPYTXPL-UHFFFAOYSA-N	1	0	186.598	1.707	50	5		ADBARO
[NH3+]Cc1cc([N+](=O)[O-])c(F)cc1F	37184035	169220933	/nfs/dbraw/zinc/22/09/33/169220933.db2.gz	QLSXWYLTLLIMGM-UHFFFAOYSA-N	1	0	188.133	1.332	50	5		ADBARO
[NH3+]Cc1ccc(Cl)c([N+](=O)[O-])c1	2524608	169222376	/nfs/dbraw/zinc/22/23/76/169222376.db2.gz	DSZQTLPQIDVMBT-UHFFFAOYSA-N	1	0	186.598	1.707	50	5	in-vitro	ADBARO
[NH3+]Cc1ccc(Cl)cc1[N+](=O)[O-]	50442972	169222458	/nfs/dbraw/zinc/22/24/58/169222458.db2.gz	RYMNWMZBAABHMY-UHFFFAOYSA-N	1	0	186.598	1.707	50	5	in-vitro	ADBARO
[NH3+]Cc1ccc(F)cc1[N+](=O)[O-]	44249267	169223148	/nfs/dbraw/zinc/22/31/48/169223148.db2.gz	CSYCKMWCZAJPHH-UHFFFAOYSA-N	1	0	170.143	1.193	50	5		ADBARO
[NH3+]Cc1ccc([N+](=O)[O-])cc1Cl	59752895	169223232	/nfs/dbraw/zinc/22/32/32/169223232.db2.gz	YUXZHHWWQGOPBX-UHFFFAOYSA-N	1	0	186.598	1.707	50	5	in-vitro	ADBARO
[NH3+]Cc1ccc([N+](=O)[O-])cc1	1703646	169223346	/nfs/dbraw/zinc/22/33/46/169223346.db2.gz	ODVBBZFQPGORMJ-UHFFFAOYSA-N	1	0	152.153	1.054	50	5	in-vitro	ADBARO
[NH3+]Cc1ccc(F)c([N+](=O)[O-])c1	44248935	169223529	/nfs/dbraw/zinc/22/35/29/169223529.db2.gz	UALXEVNNBBBYCG-UHFFFAOYSA-N	1	0	170.143	1.193	50	5	in-vitro	ADBARO
[NH3+]Cc1ccc([N+](=O)[O-])cc1F	39133620	169223543	/nfs/dbraw/zinc/22/35/43/169223543.db2.gz	PFNBFQGEYYHVRJ-UHFFFAOYSA-N	1	0	170.143	1.193	50	5	in-vitro	ADBARO
[NH3+]Cc1ccc([N+](=O)[O-])c(F)c1	83119928	169223682	/nfs/dbraw/zinc/22/36/82/169223682.db2.gz	JTOJWHIKGYSSGT-UHFFFAOYSA-N	1	0	170.143	1.193	50	5	in-vitro	ADBARO
[NH3+]Cc1ccc([N+](=O)[O-])s1	44248521	169223805	/nfs/dbraw/zinc/22/38/05/169223805.db2.gz	GIUPGSUAELRKOZ-UHFFFAOYSA-N	1	0	158.182	1.115	50	5	in-vitro	ADBARO
[NH3+]Cc1cccc([N+](=O)[O-])c1	1619278	169224056	/nfs/dbraw/zinc/22/40/56/169224056.db2.gz	CIUYJYRQKYGNQP-UHFFFAOYSA-N	1	0	152.153	1.054	50	5	in-vitro	ADBARO
[NH3+]Cc1ccccc1[N+](=O)[O-]	1606108	169224528	/nfs/dbraw/zinc/22/45/28/169224528.db2.gz	PYYRNLDFMZVKCV-UHFFFAOYSA-N	1	0	152.153	1.054	50	5	in-vitro	ADBARO
[NH3+][C@@H]1CCc2c1cccc2[N+](=O)[O-]	97758416	169255504	/nfs/dbraw/zinc/25/55/04/169255504.db2.gz	RCVWWESVVPXRIX-MRVPVSSYSA-N	1	0	178.191	1.541	50	5		ADBARO
[NH3+][C@@H]1CCc2ccc([N+](=O)[O-])cc2C1	35570400	169256888	/nfs/dbraw/zinc/25/68/88/169256888.db2.gz	MLQQVSKLPBROCW-SECBINFHSA-N	1	0	192.218	1.411	50	5	in-vitro	ADBARO
[NH3+][C@@H]1Cc2ccc([N+](=O)[O-])cc2C1	33358871	169260047	/nfs/dbraw/zinc/26/00/47/169260047.db2.gz	MDRSLNMEVGJERF-MRVPVSSYSA-N	1	0	178.191	1.021	50	5	in-vitro	ADBARO
[NH3+][C@H]1CCc2ccc([N+](=O)[O-])cc2C1	35570402	169275504	/nfs/dbraw/zinc/27/55/04/169275504.db2.gz	MLQQVSKLPBROCW-VIFPVBQESA-N	1	0	192.218	1.411	50	5	in-vitro	ADBARO
[NH3+][C@H]1CCc2c1cccc2[N+](=O)[O-]	97758415	169275775	/nfs/dbraw/zinc/27/57/75/169275775.db2.gz	RCVWWESVVPXRIX-QMMMGPOBSA-N	1	0	178.191	1.541	50	5		ADBARO
[NH3+][C@H]1Cc2ccc([N+](=O)[O-])cc2C1	2599347	169279210	/nfs/dbraw/zinc/27/92/10/169279210.db2.gz	MDRSLNMEVGJERF-QMMMGPOBSA-N	1	0	178.191	1.021	50	5	in-vitro	ADBARO
O=[N+]([O-])c1ccc([C@@H]2CC[NH2+]C2)cc1	40449064	169413455	/nfs/dbraw/zinc/41/34/55/169413455.db2.gz	VVBJFYWZNMPFJD-SECBINFHSA-N	1	0	192.218	1.672	50	5		ADBARO
O=[N+]([O-])c1ccc(C[NH2+]C2CC2)cc1	16401536	169413632	/nfs/dbraw/zinc/41/36/32/169413632.db2.gz	FJXSRARKJWZIOM-UHFFFAOYSA-N	1	0	192.218	1.847	50	5	in-vitro	ADBARO
O=[N+]([O-])c1cccc(C[NH2+]C2CC2)c1	16399846	169414229	/nfs/dbraw/zinc/41/42/29/169414229.db2.gz	GWSJEOSLGCHZPF-UHFFFAOYSA-N	1	0	192.218	1.847	50	5	in-vitro	ADBARO
C[N+](C)(C)c1ccc(C=O)cc1	83942	170991659	/nfs/dbraw/zinc/99/16/59/170991659.db2.gz	DPICUSGMCNPSSA-UHFFFAOYSA-N	1	0	164.228	1.696	50	5		ADBARO
C[N+]12CCC(CC1)C1=C[C@H](O)CC[C@@H]12	403629	170995387	/nfs/dbraw/zinc/99/53/87/170995387.db2.gz	YKFILFDJENPVBD-FYLGKEKYSA-N	1	0	194.298	1.306	50	5		ADBARO
C[N+]12CCC(CC1)C1=C[C@H](O)CC[C@H]12	403630	170995539	/nfs/dbraw/zinc/99/55/39/170995539.db2.gz	YKFILFDJENPVBD-JKFXUVRWSA-N	1	0	194.298	1.306	50	5		ADBARO
C[N+](C)(C)c1ccc(F)c([N+](=O)[O-])c1	1725108	171002298	/nfs/dbraw/zinc/00/22/98/171002298.db2.gz	WCXDBPJBEOUTRA-UHFFFAOYSA-N	1	0	199.205	1.931	50	5		ADBARO
CN(C)C(=[NH2+])c1cccc([N+](=O)[O-])c1	3163559	171009238	/nfs/dbraw/zinc/00/92/38/171009238.db2.gz	KTOORQZCMZXYFF-UHFFFAOYSA-N	1	0	193.206	1.482	50	5		ADBARO
C[N+](C)(CCO)Cc1ccccc1	4521203	171012812	/nfs/dbraw/zinc/01/28/12/171012812.db2.gz	NEUNOKQNYOCZNP-UHFFFAOYSA-N	1	0	180.271	1.255	50	5		ADBARO
C[N+]12CCC(CC1)[C@@H]1C[C@@H](O)CC[C@H]12	4690061	171013586	/nfs/dbraw/zinc/01/35/86/171013586.db2.gz	IHNCXGJYZVYTBQ-DEZFMIAVSA-N	1	0	196.314	1.386	50	5		ADBARO
C[N+]12CCC(CC1)[C@H]1C[C@@H](O)CC[C@@H]12	4690059	171013873	/nfs/dbraw/zinc/01/38/73/171013873.db2.gz	IHNCXGJYZVYTBQ-HBZWBMEYSA-N	1	0	196.314	1.386	50	5		ADBARO
C[N+]12CCC(CC1)[C@@H]1C[C@@H](O)CC[C@@H]12	4690060	171014201	/nfs/dbraw/zinc/01/42/01/171014201.db2.gz	IHNCXGJYZVYTBQ-MAHHCSCLSA-N	1	0	196.314	1.386	50	5		ADBARO
O=[N+]([O-])c1ccc2c(c1)C[NH2+]CC2	13686846	171028298	/nfs/dbraw/zinc/02/82/98/171028298.db2.gz	YPRWYZSUBZXORL-UHFFFAOYSA-N	1	0	178.191	1.241	50	5	in-vivo	ADBARO
O=[N+]([O-])c1ccc2c(c1)CC[NH2+]C2	26897740	171045859	/nfs/dbraw/zinc/04/58/59/171045859.db2.gz	OUZGPBWVRKFMLS-UHFFFAOYSA-N	1	0	178.191	1.241	50	5	in-vitro	ADBARO
O=[N+]([O-])c1ccc2c(c1)C[NH2+]C2	33947409	171052285	/nfs/dbraw/zinc/05/22/85/171052285.db2.gz	UYSFPRNOPWMPJW-UHFFFAOYSA-N	1	0	164.164	1.198	50	5	in-vitro	ADBARO
C[N+]1(C)C[C@@H]2CC(=O)C[C@@H](C2)C1	79017994	171121106	/nfs/dbraw/zinc/12/11/06/171121106.db2.gz	SMPREGRCQGRGDD-DTORHVGOSA-N	1	0	168.260	1.062	50	5		ADBARO
C[N+]12CCC(CC1)[C@@H]1C[C@H](O)CC[C@@H]12	15320321	171213516	/nfs/dbraw/zinc/21/35/16/171213516.db2.gz	IHNCXGJYZVYTBQ-MFBWYPHWSA-N	1	0	196.314	1.386	50	5		ADBARO
C[N+]12CCC(CC1)[C@@H]1C[C@H](O)CC[C@H]12	103013051	171146752	/nfs/dbraw/zinc/14/67/52/171146752.db2.gz	IHNCXGJYZVYTBQ-VFIJVLHUSA-N	1	0	196.314	1.386	50	5		ADBARO
C[N+](C)(C)[C@H]1C=CC=CCOC1	16952669	171167604	/nfs/dbraw/zinc/16/76/04/171167604.db2.gz	WQICEQJLMSHNLV-JTQLQIEISA-N	1	0	168.260	1.204	50	5		ADBARO
O=[N+]([O-])c1ccc2c(c1)C[NH2+]CCC2	27550426	171183664	/nfs/dbraw/zinc/18/36/64/171183664.db2.gz	SMAZDNVHMACXLU-UHFFFAOYSA-N	1	0	192.218	1.631	50	5	in-vitro	ADBARO
O=[N+]([O-])c1cc2c(cc1F)C[NH2+]CC2	95093102	171185679	/nfs/dbraw/zinc/18/56/79/171185679.db2.gz	HEKBRXZMLYKQRP-UHFFFAOYSA-N	1	0	196.181	1.380	50	5	in-vitro	ADBARO
C[N+](C)(C)[C@H]1CCCCCOC1	71785297	171194796	/nfs/dbraw/zinc/19/47/96/171194796.db2.gz	OLRSXOQYOOSFNZ-JTQLQIEISA-N	1	0	172.292	1.652	50	5		ADBARO
C[N+](C)(C)[C@@H]1CCCCCOC1	71785296	171195267	/nfs/dbraw/zinc/19/52/67/171195267.db2.gz	OLRSXOQYOOSFNZ-SNVBAGLBSA-N	1	0	172.292	1.652	50	5		ADBARO
C[n+]1ccc2c([N+](=O)[O-])cccc2c1	1577893	171197271	/nfs/dbraw/zinc/19/72/71/171197271.db2.gz	MVPVBUVFNRTMPZ-UHFFFAOYSA-N	1	0	189.194	1.573	50	5		ADBARO
C[N+]1(C)CCCc2cccc(O)c21	409950	171207059	/nfs/dbraw/zinc/20/70/59/171207059.db2.gz	GDIVJHJSWQVLKI-UHFFFAOYSA-O	1	0	178.255	1.905	50	5		ADBARO
C[N+]1(C)CC[C@H]2CC[C@@H]21	1721844	171207787	/nfs/dbraw/zinc/20/77/87/171207787.db2.gz	LLIBUSWYOOJJOM-SFYZADRCSA-N	1	0	126.223	1.245	50	5		ADBARO
C[N+]1(C)CC[C@@H]2CC[C@H]21	1721847	171207849	/nfs/dbraw/zinc/20/78/49/171207849.db2.gz	LLIBUSWYOOJJOM-JGVFFNPUSA-N	1	0	126.223	1.245	50	5		ADBARO
C[N+]1(C)CCc2ccccc2C1	1724270	171207870	/nfs/dbraw/zinc/20/78/70/171207870.db2.gz	MFJHQWVRHWINPZ-UHFFFAOYSA-N	1	0	162.256	1.819	50	5		ADBARO
C[N+]1(C)CC[C@H]2CC[C@H]21	1721845	171208216	/nfs/dbraw/zinc/20/82/16/171208216.db2.gz	LLIBUSWYOOJJOM-HTQZYQBOSA-N	1	0	126.223	1.245	50	5		ADBARO
C[N+]1(C)CC[C@@H]2CC[C@@H]21	1721846	171208254	/nfs/dbraw/zinc/20/82/54/171208254.db2.gz	LLIBUSWYOOJJOM-YUMQZZPRSA-N	1	0	126.223	1.245	50	5		ADBARO
C[C@@]12CN3C[C@@](C)(C1)C[N@+](C)(C3)C2	252462870	344898040	/nfs/dbraw/zinc/89/80/40/344898040.db2.gz	WYHJWRPQOHEJBY-PJXYFTJBSA-N	1	0	181.303	1.136	50	5	biogenic	ADBARO
C[N+](C)(C)[C@@H]1C=CC=CCOC1	1721985	325595917	/nfs/dbraw/zinc/59/59/17/325595917.db2.gz	WQICEQJLMSHNLV-SNVBAGLBSA-N	1	0	168.260	1.204	50	5		ADBARO
CC[N+](C)(C)c1cccc(O)c1	1341	342923771	/nfs/dbraw/zinc/92/37/71/342923771.db2.gz	VWLHWLSRQJQWRG-UHFFFAOYSA-O	1	0	166.244	1.979	50	5	fda	ADBARO
Cc1ccc(C[N+](C)(C)C)o1	393133	342936643	/nfs/dbraw/zinc/93/66/43/342936643.db2.gz	KOWVJDFMEZKDDT-UHFFFAOYSA-N	1	0	154.233	1.794	50	5	biogenic,in-vitro	ADBARO
CC[N+](CC)(CC)C(C)=O	406412	342938911	/nfs/dbraw/zinc/93/89/11/342938911.db2.gz	PKUCUUCYVBIOMT-UHFFFAOYSA-N	1	0	144.238	1.409	50	5		ADBARO
C[N+]1(Cc2csc(N)n2)CCCC1	497623	342939922	/nfs/dbraw/zinc/93/99/22/342939922.db2.gz	PIIQLTIUCJUYEG-UHFFFAOYSA-N	1	0	198.315	1.466	50	5		ADBARO
C[N+](C)(C)C[C@H]1CCCCC1=O	552512	342940783	/nfs/dbraw/zinc/94/07/83/342940783.db2.gz	JQEFCSRFISYTRG-SECBINFHSA-N	1	0	170.276	1.452	50	5		ADBARO
Cc1cc(C)[n+](C)c(C)c1[N+](=O)[O-]	515246	342940415	/nfs/dbraw/zinc/94/04/15/342940415.db2.gz	FDJHUXLAWAJHNM-UHFFFAOYSA-N	1	0	181.215	1.345	50	5		ADBARO
C[N+](C)(C)C[C@@H]1CCCCC1=O	552514	342940748	/nfs/dbraw/zinc/94/07/48/342940748.db2.gz	JQEFCSRFISYTRG-VIFPVBQESA-N	1	0	170.276	1.452	50	5		ADBARO
C[N+](C)(C)CCc1ccc(O)cc1	518912	342940849	/nfs/dbraw/zinc/94/08/49/342940849.db2.gz	PTOJXIKSKSASRB-UHFFFAOYSA-O	1	0	180.271	1.641	50	5	biogenic,in-vitro	ADBARO
CC[N+](CC)(CC)CC	896981	342941901	/nfs/dbraw/zinc/94/19/01/342941901.db2.gz	CBXCPBUEXACCNR-UHFFFAOYSA-N	1	0	130.255	1.883	50	5	investigational	ADBARO
C[N+](C)(C)c1ccccc1	967228	342942387	/nfs/dbraw/zinc/94/23/87/342942387.db2.gz	ZNEOHLHCKGUAEB-UHFFFAOYSA-N	1	0	136.218	1.883	50	5	in-vitro	ADBARO
C[C@H]1C(=O)CC[N+](C)(C)[C@@H]1C	1075986	342943296	/nfs/dbraw/zinc/94/32/96/342943296.db2.gz	BGHHIFRRGZIAOW-HTQZYQBOSA-N	1	0	156.249	1.060	50	5		ADBARO
C[N+]1(C)Cc2ccccc2C1	1095527	342943629	/nfs/dbraw/zinc/94/36/29/342943629.db2.gz	IEYNAJAOHPMXJC-UHFFFAOYSA-N	1	0	148.229	1.777	50	5		ADBARO
C[NH+](C)Cc1cccc([N+](=O)[O-])c1	1743169	342963585	/nfs/dbraw/zinc/96/35/85/342963585.db2.gz	IGGSKKPPZAJIFN-UHFFFAOYSA-N	1	0	180.207	1.656	50	5		ADBARO
CCCC[N+]12CCC(CC1)[C@@H](O)C2	1759707	342964112	/nfs/dbraw/zinc/96/41/12/342964112.db2.gz	WMGDKBLJUXTILP-CXQJBGSLSA-N	1	0	184.303	1.388	50	5		ADBARO
CCCC[N+]12CCC(CC1)[C@H](O)C2	1759706	342964149	/nfs/dbraw/zinc/96/41/49/342964149.db2.gz	WMGDKBLJUXTILP-MOENNCHZSA-N	1	0	184.303	1.388	50	5		ADBARO
CC[N+](C)(CC)CC	1845416	342964773	/nfs/dbraw/zinc/96/47/73/342964773.db2.gz	SEACXNRNJAXIBM-UHFFFAOYSA-N	1	0	116.228	1.493	50	5	in-vitro	ADBARO
C[N+]1=CCc2c(cccc2[N+](=O)[O-])C1	2156537	342970159	/nfs/dbraw/zinc/97/01/59/342970159.db2.gz	CGIGCVWKNZHDCH-UHFFFAOYSA-N	1	0	191.210	1.364	50	5		ADBARO
Cc1ccc(C[NH3+])cc1[N+](=O)[O-]	2524629	342974046	/nfs/dbraw/zinc/97/40/46/342974046.db2.gz	SYGIBQOBTAYVCA-UHFFFAOYSA-N	1	0	166.180	1.362	50	5	in-vitro	ADBARO
Cc1ccc([N+](=O)[O-])cc1C[NH3+]	2524627	342974202	/nfs/dbraw/zinc/97/42/02/342974202.db2.gz	GKYCQKHYOMZCHE-UHFFFAOYSA-N	1	0	166.180	1.362	50	5		ADBARO
Cc1cc(C[NH3+])ccc1[N+](=O)[O-]	2524628	342974304	/nfs/dbraw/zinc/97/43/04/342974304.db2.gz	GWCJEHOVOSYKBV-UHFFFAOYSA-N	1	0	166.180	1.362	50	5		ADBARO
C[N+](C)(C)CC1CCC1	3164663	342981496	/nfs/dbraw/zinc/98/14/96/342981496.db2.gz	DQFTZEIPGDJFSZ-UHFFFAOYSA-N	1	0	128.239	1.493	50	5		ADBARO
C[C@H](C[NH3+])Nc1ccc([N+](=O)[O-])cc1	3880424	342985706	/nfs/dbraw/zinc/98/57/06/342985706.db2.gz	QTKMXHBBADTCNZ-SSDOTTSWSA-N	1	0	195.222	1.354	50	5		ADBARO
C[C@H]1O[C@@H](C[N+](C)(C)C)CS1	3874574	342985718	/nfs/dbraw/zinc/98/57/18/342985718.db2.gz	NZAMMJKYTYHSHN-YUMQZZPRSA-N	1	0	176.305	1.171	50	5		ADBARO
C[C@H]([NH3+])c1ccc([N+](=O)[O-])cc1	4072761	342986957	/nfs/dbraw/zinc/98/69/57/342986957.db2.gz	RAEVOBPXEHVUFY-LURJTMIESA-N	1	0	166.180	1.615	50	5	in-vitro	ADBARO
C[N+](C)(C)C[C@@H]1Cc2ccccc2O1	4725776	342994507	/nfs/dbraw/zinc/99/45/07/342994507.db2.gz	KLMPONMSMRLMOL-NSHDSACASA-N	1	0	192.282	1.696	50	5		ADBARO
CC1(C)CC([N+](=O)[O-])CC(C)(C)[NH2+]1	4947718	342996978	/nfs/dbraw/zinc/99/69/78/342996978.db2.gz	XZYLYKIOWIAQFL-UHFFFAOYSA-N	1	0	186.255	1.572	50	5		ADBARO
C[n+]1cccc2c([N+](=O)[O-])cccc21	6068526	343012430	/nfs/dbraw/zinc/01/24/30/343012430.db2.gz	SLBBLESFHWOAKP-UHFFFAOYSA-N	1	0	189.194	1.573	50	5		ADBARO
C[N+](C)(C)Cc1ccc([N+](=O)[O-])o1	6469479	343014469	/nfs/dbraw/zinc/01/44/69/343014469.db2.gz	ZKTCGXNYSXMNME-UHFFFAOYSA-N	1	0	185.203	1.394	50	5		ADBARO
C[C@H](C[NH3+])c1ccc([N+](=O)[O-])cc1	8535134	343018556	/nfs/dbraw/zinc/01/85/56/343018556.db2.gz	OXHROQJSLGXWIL-SSDOTTSWSA-N	1	0	180.207	1.657	50	5		ADBARO
C[C@H]([NH3+])c1ccccc1[N+](=O)[O-]	21950123	343076083	/nfs/dbraw/zinc/07/60/83/343076083.db2.gz	UWYAACMYPJUURZ-LURJTMIESA-N	1	0	166.180	1.615	50	5	in-vitro	ADBARO
Cc1ccc([C@H](C)[NH3+])cc1[N+](=O)[O-]	21950312	343076104	/nfs/dbraw/zinc/07/61/04/343076104.db2.gz	USTZRTLGNJYTTJ-ZETCQYMHSA-N	1	0	180.207	1.923	50	5	in-vitro	ADBARO
Cc1c(C[NH3+])cccc1[N+](=O)[O-]	35648580	343135148	/nfs/dbraw/zinc/13/51/48/343135148.db2.gz	NRAKQVUYBPWPJN-UHFFFAOYSA-N	1	0	166.180	1.362	50	5	in-vitro	ADBARO
CCOc1ccc(C[NH3+])cc1[N+](=O)[O-]	36732293	343148542	/nfs/dbraw/zinc/14/85/42/343148542.db2.gz	GIJDOHUYWOFMQZ-UHFFFAOYSA-N	1	0	196.206	1.452	50	5		ADBARO
C[NH+](C)Cc1ccc([N+](=O)[O-])cc1	68675219	343412491	/nfs/dbraw/zinc/41/24/91/343412491.db2.gz	ZRLVPQKSXHTXMN-UHFFFAOYSA-N	1	0	180.207	1.656	50	5	in-vitro	ADBARO
CN1C[C@@H]([N+](C)(C)C)CCCCC1=O	71786978	343558417	/nfs/dbraw/zinc/55/84/17/343558417.db2.gz	LUVOOERLFFWHJH-JTQLQIEISA-N	1	0	199.318	1.094	50	5		ADBARO
C[C@H]([NH3+])c1ccc(F)c([N+](=O)[O-])c1	75416865	343576546	/nfs/dbraw/zinc/57/65/46/343576546.db2.gz	JIYHZAWZKXXOQJ-YFKPBYRVSA-N	1	0	184.170	1.754	50	5		ADBARO
Cc1ccc(C[NH+](C)C)cc1[N+](=O)[O-]	83311419	343618176	/nfs/dbraw/zinc/61/81/76/343618176.db2.gz	HSNWJOUQLRPCFT-UHFFFAOYSA-N	1	0	194.234	1.965	50	5		ADBARO
CC(=O)[C@H](CC(C)C)C[N+](C)(C)C	96031180	343693472	/nfs/dbraw/zinc/69/34/72/343693472.db2.gz	FYZYYIDYZGAREP-LLVKDONJSA-N	1	0	186.319	1.944	50	5	in-vitro	ADBARO
CC(=O)[C@@H](CC(C)C)C[N+](C)(C)C	96031179	343693480	/nfs/dbraw/zinc/69/34/80/343693480.db2.gz	FYZYYIDYZGAREP-NSHDSACASA-N	1	0	186.319	1.944	50	5	in-vitro	ADBARO
C[N@+]1(c2ccccc2)CCC(=O)N1	239046996	344824413	/nfs/dbraw/zinc/82/44/13/344824413.db2.gz	GBNIUGBBABPWSZ-GFCCVEGCSA-O	1	0	177.227	1.059	50	5		ADBARO
C[N@@+]12CCCC[C@@H]1[C@H](CCO)CCC2	252441102	344897082	/nfs/dbraw/zinc/89/70/82/344897082.db2.gz	GCMCDBVXBVNWAL-XQQFMLRXSA-N	1	0	198.330	1.778	50	5	biogenic	ADBARO
C[N@@+]12CCCC[C@@H]1[C@H](CO)CCC2	252441480	344897148	/nfs/dbraw/zinc/89/71/48/344897148.db2.gz	YAUVTYWHVQNESX-TUAOUCFPSA-N	1	0	184.303	1.388	50	5	biogenic	ADBARO
C[N@+]12CCCC[C@@H]1[C@H](CCO)CCC2	252441103	344897158	/nfs/dbraw/zinc/89/71/58/344897158.db2.gz	GCMCDBVXBVNWAL-YNEHKIRRSA-N	1	0	198.330	1.778	50	5	biogenic	ADBARO
c1ccc2c(c1)C[N+]1(CCOCC1)C2	206959	351273303	/nfs/dbraw/zinc/27/33/03/351273303.db2.gz	UFRKUMBRGXFRAG-UHFFFAOYSA-N	1	0	190.266	1.547	50	5		ADBARO
C[C@@H]([C@H](O)c1ccccc1)[N+](C)(C)C	388599	351276854	/nfs/dbraw/zinc/27/68/54/351276854.db2.gz	QKAWKVWXRHHPJG-JQWIXIFHSA-N	1	0	194.298	1.815	50	5		ADBARO
C[N+]12CCC(CC1)C1=C[C@@H](O)CC[C@@H]12	403627	351279845	/nfs/dbraw/zinc/27/98/45/351279845.db2.gz	YKFILFDJENPVBD-QCNJJUDDSA-N	1	0	194.298	1.306	50	5		ADBARO
C[C@@H]1C(=O)CC[N+](C)(C)[C@@H]1C	1075984	351284341	/nfs/dbraw/zinc/28/43/41/351284341.db2.gz	BGHHIFRRGZIAOW-JGVFFNPUSA-N	1	0	156.249	1.060	50	5		ADBARO
CC(C)([NH3+])c1ccc([N+](=O)[O-])cc1	14985026	351376609	/nfs/dbraw/zinc/37/66/09/351376609.db2.gz	HHLRHCXMURYDHN-UHFFFAOYSA-N	1	0	180.207	1.789	50	5	in-vitro	ADBARO
O=[N+]([O-])c1ccccc1C[NH2+]C1CC1	19398977	351389494	/nfs/dbraw/zinc/38/94/94/351389494.db2.gz	YEKQXQGNWNIMBG-UHFFFAOYSA-N	1	0	192.218	1.847	50	5	in-vitro	ADBARO
O=[N+]([O-])c1ccc([C@H]2CC[NH2+]C2)cc1	40449065	351507502	/nfs/dbraw/zinc/50/75/02/351507502.db2.gz	VVBJFYWZNMPFJD-VIFPVBQESA-N	1	0	192.218	1.672	50	5		ADBARO
O=[N+]([O-])c1cccc2c1C[NH2+]C2	44068814	351534750	/nfs/dbraw/zinc/53/47/50/351534750.db2.gz	QQSCKBOYBWKHIJ-UHFFFAOYSA-N	1	0	164.164	1.198	50	5	in-vitro	ADBARO
O=[N+]([O-])c1cccc2c1C[NH2+]CC2	85210545	351653099	/nfs/dbraw/zinc/65/30/99/351653099.db2.gz	CMYHFBRLCZRXHE-UHFFFAOYSA-N	1	0	178.191	1.241	50	5		ADBARO
C[N+]1(C)[C@@]23CC=C[C@]21CCC3	101092675	351704619	/nfs/dbraw/zinc/70/46/19/351704619.db2.gz	DIXJAAYIBYDZPX-VHSXEESVSA-N	1	0	150.245	1.698	50	5		ADBARO
C[N+]1(C)[C@@]23C=CC[C@]21CCC3	101092688	351704631	/nfs/dbraw/zinc/70/46/31/351704631.db2.gz	DIXJAAYIBYDZPX-ZJUUUORDSA-N	1	0	150.245	1.698	50	5		ADBARO
O=[N+]([O-])c1cccc2c1CC[NH2+]C2	16082960	409314276	/nfs/dbraw/zinc/31/42/76/409314276.db2.gz	YJNKVSVKLAVIMU-UHFFFAOYSA-N	1	0	178.191	1.241	50	5	in-vitro	ADBARO
C[N+]12CCC(CC1)[C@H]1C[C@@H](O)CC[C@H]12	1424230	717087603	/nfs/dbraw/zinc/08/76/03/717087603.db2.gz	IHNCXGJYZVYTBQ-CEPARRHRSA-N	1	0	196.314	1.386	50	5		ADBARO
C[N@+]12CCCC[C@H]1[C@H](CO)CCC2	256012587	717174192	/nfs/dbraw/zinc/17/41/92/717174192.db2.gz	YAUVTYWHVQNESX-SDDRHHMPSA-N	1	0	184.303	1.388	50	5		ADBARO