smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1oc2ccccc2c2ccccc12	401218	534325875	/nfs/dbraw/zinc/32/58/75/534325875.db2.gz	TVKNXKLYVUVOCV-UHFFFAOYSA-N	0	0	196.205	2.946	50	5	biogenic,in-vitro	AFBARN
O=[N+]([O-])c1ccc2cccc3c2c1CC3	315117	534884611	/nfs/dbraw/zinc/88/46/11/534884611.db2.gz	WTRQPBAHQILXND-UHFFFAOYSA-N	0	0	199.209	2.847	50	5	in-vitro	AFBARN
CCCC(=C[N+](=O)[O-])CCC	39147553	537833792	/nfs/dbraw/zinc/83/37/92/537833792.db2.gz	RWYZUGCBAMPONQ-UHFFFAOYSA-N	0	0	157.213	2.747	50	5		AFBARN
CCCc1cc([N+](=O)[O-])ccc1F	669378328	538444838	/nfs/dbraw/zinc/44/48/38/538444838.db2.gz	ACDASZULHWITPL-UHFFFAOYSA-N	0	0	183.182	2.686	50	5		AFBARN
C[C@H]1CC(=C[N+](=O)[O-])C[C@H](C)C1	675062624	538450387	/nfs/dbraw/zinc/45/03/87/538450387.db2.gz	JVGKIWQCZQHKDF-HTQZYQBOSA-N	0	0	169.224	2.603	50	5		AFBARN
CCC1CCC(=C[N+](=O)[O-])CC1	675062716	538450619	/nfs/dbraw/zinc/45/06/19/538450619.db2.gz	MKGOTHJYBDAFAE-UHFFFAOYSA-N	0	0	169.224	2.747	50	5		AFBARN
CCCc1ccc([N+](=O)[O-])c(F)c1	205530549	582513075	/nfs/dbraw/zinc/51/30/75/582513075.db2.gz	WVJAAJCWONFXJJ-UHFFFAOYSA-N	0	0	183.182	2.686	50	5		AFBARN
CC1(C)CCC(=C[N+](=O)[O-])CC1	196168561	582713576	/nfs/dbraw/zinc/71/35/76/582713576.db2.gz	LUEWQPOKYHRKLX-UHFFFAOYSA-N	0	0	169.224	2.747	50	5		AFBARN
Cc1nc2ccc([N+](=O)[O-])cc2s1	61041	342925301	/nfs/dbraw/zinc/92/53/01/342925301.db2.gz	YAQKYKGFPQPPQE-UHFFFAOYSA-N	0	0	194.215	2.513	50	5		AFBARN
Cc1[nH]c2c([N+](=O)[O-])cccc2c1C	153777	342928580	/nfs/dbraw/zinc/92/85/80/342928580.db2.gz	ONCCVOJTXZBTDY-UHFFFAOYSA-N	0	0	190.202	2.693	50	5	in-vitro	AFBARN
c1cnc2c(c1)ccc1cccnc12	164363	342930569	/nfs/dbraw/zinc/93/05/69/342930569.db2.gz	DGEZNRSVGBDHLK-UHFFFAOYSA-N	0	0	180.210	2.783	50	5	in-vivo,metabolite	AFBARN
Cc1nc2cc([N+](=O)[O-])ccc2s1	294923	342932840	/nfs/dbraw/zinc/93/28/40/342932840.db2.gz	VEWGTWPJKSPGCD-UHFFFAOYSA-N	0	0	194.215	2.513	50	5		AFBARN
c1cnc2c(c1)ccc1ncccc12	331745	342933542	/nfs/dbraw/zinc/93/35/42/342933542.db2.gz	OZKOMUDCMCEDTM-UHFFFAOYSA-N	0	0	180.210	2.783	50	5	in-vitro	AFBARN
CCCCOc1ccc([N+](=O)[O-])cc1	1556229	342947064	/nfs/dbraw/zinc/94/70/64/342947064.db2.gz	XCCDVVZINDJESR-UHFFFAOYSA-N	0	0	195.218	2.774	50	5	in-vitro	AFBARN
Cc1cc([N+](=O)[O-])c(C)cc1Cl	1673273	342956775	/nfs/dbraw/zinc/95/67/75/342956775.db2.gz	JMEXAQBBMDHIGQ-UHFFFAOYSA-N	0	0	185.610	2.865	50	5	in-vitro	AFBARN
Cc1[nH]c2cccc([N+](=O)[O-])c2c1C	2166113	342970382	/nfs/dbraw/zinc/97/03/82/342970382.db2.gz	PQVLMUJSDORONP-UHFFFAOYSA-N	0	0	190.202	2.693	50	5		AFBARN
CC/C(=C\c1ccc(F)cc1)[N+](=O)[O-]	4991479	342997870	/nfs/dbraw/zinc/99/78/70/342997870.db2.gz	ABTCZFLSEABMQQ-JXMROGBWSA-N	0	0	195.193	2.853	50	5		AFBARN
CCCCc1ccccc1[N+](=O)[O-]	5647536	343005973	/nfs/dbraw/zinc/00/59/73/343005973.db2.gz	RSVIEXUVWMYRGB-UHFFFAOYSA-N	0	0	179.219	2.937	50	5	in-vitro	AFBARN
CC(C)Oc1ccc([N+](=O)[O-])c(F)c1	34085343	343110327	/nfs/dbraw/zinc/11/03/27/343110327.db2.gz	REPLNSXVODYQGI-UHFFFAOYSA-N	0	0	199.181	2.521	50	5	in-vitro	AFBARN
CCCOc1ccc([N+](=O)[O-])c(C)c1	59691523	343346950	/nfs/dbraw/zinc/34/69/50/343346950.db2.gz	SPAWIUFDIDDJDX-UHFFFAOYSA-N	0	0	195.218	2.692	50	5		AFBARN
C/C(=C\c1cc(C)c(C)o1)[N+](=O)[O-]	5680911	166050699	/nfs/dbraw/zinc/05/06/99/166050699.db2.gz	CCDJBHNNIZBWTR-FNORWQNLSA-N	0	0	181.191	2.534	50	5		AFBARN
C/C(=C\c1ccccc1C)[N+](=O)[O-]	2568484	166050706	/nfs/dbraw/zinc/05/07/06/166050706.db2.gz	UGRWKHJLICNPPQ-VQHVLOKHSA-N	0	0	177.203	2.633	50	5		AFBARN
C/C(=C\c1ccc(C)cc1)[N+](=O)[O-]	50751	166051299	/nfs/dbraw/zinc/05/12/99/166051299.db2.gz	JEKFDNFWPBWEKO-VQHVLOKHSA-N	0	0	177.203	2.633	50	5	in-vitro	AFBARN
C/C(=C\c1cccc(C)c1)[N+](=O)[O-]	2244044	166051952	/nfs/dbraw/zinc/05/19/52/166051952.db2.gz	SBEPUGJNPLSOKB-VQHVLOKHSA-N	0	0	177.203	2.633	50	5	in-vitro	AFBARN
C/C=C/c1ccc([N+](=O)[O-])cc1	4590842	166067195	/nfs/dbraw/zinc/06/71/95/166067195.db2.gz	XEFDXKFPMZOEMV-NSCUHMNNSA-N	0	0	163.176	2.628	50	5		AFBARN
C=C/C=C\c1ccc([N+](=O)[O-])cc1	4582402	166141180	/nfs/dbraw/zinc/14/11/80/166141180.db2.gz	RUUPCAXJXOKICB-ARJAWSKDSA-N	0	0	175.187	2.794	50	5		AFBARN
C=C/C=C/c1ccc([N+](=O)[O-])cc1	6562473	166141937	/nfs/dbraw/zinc/14/19/37/166141937.db2.gz	RUUPCAXJXOKICB-ONEGZZNKSA-N	0	0	175.187	2.794	50	5		AFBARN
CC(C)(C)Nc1ccccc1[N+](=O)[O-]	34480468	166367678	/nfs/dbraw/zinc/36/76/78/166367678.db2.gz	HIGVOOQGROZGET-UHFFFAOYSA-N	0	0	194.234	2.805	50	5		AFBARN
CC(C)(C)Oc1ccc([N+](=O)[O-])cc1	2243482	166373153	/nfs/dbraw/zinc/37/31/53/166373153.db2.gz	WQGIOEFHXBODQW-UHFFFAOYSA-N	0	0	195.218	2.772	50	5	in-vitro	AFBARN
CC(C)(C)Oc1ccccc1[N+](=O)[O-]	34597015	166374940	/nfs/dbraw/zinc/37/49/40/166374940.db2.gz	FKHYLJDIYZVNQU-UHFFFAOYSA-N	0	0	195.218	2.772	50	5		AFBARN
CC(C)(C)c1cc([N+](=O)[O-])ccc1O	19801375	166383410	/nfs/dbraw/zinc/38/34/10/166383410.db2.gz	WPLSSAJHDAQNCO-UHFFFAOYSA-N	0	0	195.218	2.598	50	5	in-vitro	AFBARN
CC(C)(C)c1ccc([N+](=O)[O-])cc1	1675821	166384018	/nfs/dbraw/zinc/38/40/18/166384018.db2.gz	XSCPVQNNFLHGHY-UHFFFAOYSA-N	0	0	179.219	2.892	50	5	in-vitro	AFBARN
CC(C)(C)c1cccc([N+](=O)[O-])c1	2160273	166387220	/nfs/dbraw/zinc/38/72/20/166387220.db2.gz	ZKRDQLBHUZNPGZ-UHFFFAOYSA-N	0	0	179.219	2.892	50	5		AFBARN
CC(C)(C)c1ccccc1[N+](=O)[O-]	1675820	166387403	/nfs/dbraw/zinc/38/74/03/166387403.db2.gz	IWTHGPTVKBEURV-UHFFFAOYSA-N	0	0	179.219	2.892	50	5	in-vitro	AFBARN
CC(C)CNc1ccccc1[N+](=O)[O-]	20023038	166477265	/nfs/dbraw/zinc/47/72/65/166477265.db2.gz	XLGCTQLWXUOYSE-UHFFFAOYSA-N	0	0	194.234	2.663	50	5		AFBARN
CC(C)Nc1ccc(F)cc1[N+](=O)[O-]	4267258	166549945	/nfs/dbraw/zinc/54/99/45/166549945.db2.gz	AOCNMSQFQYZNFH-UHFFFAOYSA-N	0	0	198.197	2.554	50	5	in-vitro	AFBARN
CC(C)Nc1cc(F)ccc1[N+](=O)[O-]	39117641	166550004	/nfs/dbraw/zinc/55/00/04/166550004.db2.gz	WNHWAHLPBFAQLD-UHFFFAOYSA-N	0	0	198.197	2.554	50	5	in-vitro	AFBARN
CC(C)c1ccc(C=O)cc1[N+](=O)[O-]	1440525	166630342	/nfs/dbraw/zinc/63/03/42/166630342.db2.gz	VUYAJVSQKPFUSL-UHFFFAOYSA-N	0	0	193.202	2.531	50	5	in-vitro	AFBARN
CC(C)c1ccc([N+](=O)[O-])cc1	160549	166634546	/nfs/dbraw/zinc/63/45/46/166634546.db2.gz	JXMYUMNAEKRMIP-UHFFFAOYSA-N	0	0	165.192	2.718	50	5		AFBARN
CC(F)(F)c1ccccc1[N+](=O)[O-]	77011814	166655624	/nfs/dbraw/zinc/65/56/24/166655624.db2.gz	WAATWIWRTPMVAU-UHFFFAOYSA-N	0	0	187.145	2.707	50	5	in-vitro	AFBARN
CCCCCC[C@H](C)[N+](=O)[O-]	2173694	166856921	/nfs/dbraw/zinc/85/69/21/166856921.db2.gz	ZXLQHMOMJDHKJK-QMMMGPOBSA-N	0	0	159.229	2.622	50	5		AFBARN
CCCCNc1cccc([N+](=O)[O-])c1	5309291	166902236	/nfs/dbraw/zinc/90/22/36/166902236.db2.gz	ZVSJFPOKRSIYSH-UHFFFAOYSA-N	0	0	194.234	2.807	50	5		AFBARN
CCCCNc1ccccc1[N+](=O)[O-]	5261200	166903718	/nfs/dbraw/zinc/90/37/18/166903718.db2.gz	GYEZPZDTULJGHH-UHFFFAOYSA-N	0	0	194.234	2.807	50	5		AFBARN
CCCCc1ccc([N+](=O)[O-])cc1	5647513	166933858	/nfs/dbraw/zinc/93/38/58/166933858.db2.gz	JZRBCNLSIDKBMG-UHFFFAOYSA-N	0	0	179.219	2.937	50	5	in-vitro	AFBARN
CCCNc1cc(F)ccc1[N+](=O)[O-]	52119034	167004905	/nfs/dbraw/zinc/00/49/05/167004905.db2.gz	YDBGMWGWMVRJRH-UHFFFAOYSA-N	0	0	198.197	2.556	50	5	in-vitro	AFBARN
CCCNc1ccc(F)cc1[N+](=O)[O-]	34501505	167005140	/nfs/dbraw/zinc/00/51/40/167005140.db2.gz	KNYAUZOGRURNIK-UHFFFAOYSA-N	0	0	198.197	2.556	50	5		AFBARN
CCCOc1cc(C)cc([N+](=O)[O-])c1	261493960	167017597	/nfs/dbraw/zinc/01/75/97/167017597.db2.gz	MSSAEFRGYSRGIW-UHFFFAOYSA-N	0	0	195.218	2.692	50	5		AFBARN
CCCOc1ccc([N+](=O)[O-])cc1F	261493822	167018558	/nfs/dbraw/zinc/01/85/58/167018558.db2.gz	KAVHSHPORSBNJK-UHFFFAOYSA-N	0	0	199.181	2.523	50	5		AFBARN
CCCOc1cc(F)ccc1[N+](=O)[O-]	74934289	167019794	/nfs/dbraw/zinc/01/97/94/167019794.db2.gz	WIERVAJLYZESGW-UHFFFAOYSA-N	0	0	199.181	2.523	50	5	in-vitro	AFBARN
CCCOc1ccc(F)c([N+](=O)[O-])c1	238261071	167019844	/nfs/dbraw/zinc/01/98/44/167019844.db2.gz	BFIJJLVTEFHCSX-UHFFFAOYSA-N	0	0	199.181	2.523	50	5		AFBARN
CCCOc1cccc([N+](=O)[O-])c1F	261494367	167021119	/nfs/dbraw/zinc/02/11/19/167021119.db2.gz	VVOAGLPZZOFNAE-UHFFFAOYSA-N	0	0	199.181	2.523	50	5		AFBARN
CCCc1ccccc1[N+](=O)[O-]	1627240	167106688	/nfs/dbraw/zinc/10/66/88/167106688.db2.gz	UGAXDAGIKIVCQB-UHFFFAOYSA-N	0	0	165.192	2.547	50	5		AFBARN
CCCc1ccc([N+](=O)[O-])cc1	2510137	167106945	/nfs/dbraw/zinc/10/69/45/167106945.db2.gz	SXQBFCVVZIYXHV-UHFFFAOYSA-N	0	0	165.192	2.547	50	5		AFBARN
CCSc1ccc([N+](=O)[O-])cc1	30836045	167438631	/nfs/dbraw/zinc/43/86/31/167438631.db2.gz	XXZUBAOBGOBJDT-UHFFFAOYSA-N	0	0	183.232	2.707	50	5		AFBARN
CC[C@H](C)Nc1ccc([N+](=O)[O-])cc1	5500011	167620780	/nfs/dbraw/zinc/62/07/80/167620780.db2.gz	QOBVERLJVQAUPG-QMMMGPOBSA-N	0	0	194.234	2.805	50	5		AFBARN
CC[C@H](C)Nc1ccccc1[N+](=O)[O-]	21050831	167621557	/nfs/dbraw/zinc/62/15/57/167621557.db2.gz	XREOIGVTRISZBP-QMMMGPOBSA-N	0	0	194.234	2.805	50	5		AFBARN
CCc1ccc([N+](=O)[O-])cc1Cl	2167925	167743495	/nfs/dbraw/zinc/74/34/95/167743495.db2.gz	YOIYZHDXMDAXOA-UHFFFAOYSA-N	0	0	185.610	2.811	50	5	in-vitro	AFBARN
Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C	184761	168698371	/nfs/dbraw/zinc/69/83/71/168698371.db2.gz	LKIMRQIKTONPER-UHFFFAOYSA-N	0	0	190.202	2.693	50	5	in-vitro	AFBARN
Cc1c(Cl)cccc1[N+](=O)[O-]	1681234	168710656	/nfs/dbraw/zinc/71/06/56/168710656.db2.gz	XCSNRORTQRKCHB-UHFFFAOYSA-N	0	0	171.583	2.557	50	5		AFBARN
Cc1c(F)ccc([N+](=O)[O-])c1Cl	39435093	168712844	/nfs/dbraw/zinc/71/28/44/168712844.db2.gz	OEWOEJIFEWFIGG-UHFFFAOYSA-N	0	0	189.573	2.696	50	5	in-vitro	AFBARN
Cc1cc(Cl)cc([N+](=O)[O-])c1F	261493957	168759325	/nfs/dbraw/zinc/75/93/25/168759325.db2.gz	MRGXSTAAGRZCPM-UHFFFAOYSA-N	0	0	189.573	2.696	50	5		AFBARN
Cc1cc(Cl)cc([N+](=O)[O-])c1	1678318	168760258	/nfs/dbraw/zinc/76/02/58/168760258.db2.gz	IYHHGLULQDOFGC-UHFFFAOYSA-N	0	0	171.583	2.557	50	5	in-vitro	AFBARN
Cc1cc(Cl)ccc1[N+](=O)[O-]	2571402	168761486	/nfs/dbraw/zinc/76/14/86/168761486.db2.gz	NSMZCUAVEOTJDS-UHFFFAOYSA-N	0	0	171.583	2.557	50	5	in-vitro	AFBARN
Cc1cc([N+](=O)[O-])cc(C)c1Cl	2577344	168784972	/nfs/dbraw/zinc/78/49/72/168784972.db2.gz	XOTLSEJRAUKAPO-UHFFFAOYSA-N	0	0	185.610	2.865	50	5	in-vitro	AFBARN
Cc1cc([N+](=O)[O-])cc(C)c1C	1746316	168785623	/nfs/dbraw/zinc/78/56/23/168785623.db2.gz	BEAGEKZOSQKTBW-UHFFFAOYSA-N	0	0	165.192	2.520	50	5		AFBARN
Cc1ccc([N+](=O)[O-])c(Cl)c1	2583415	168845016	/nfs/dbraw/zinc/84/50/16/168845016.db2.gz	KGSQRFPDZCBVBS-UHFFFAOYSA-N	0	0	171.583	2.557	50	5		AFBARN
Cc1ccc([N+](=O)[O-])cc1Cl	331675	168845055	/nfs/dbraw/zinc/84/50/55/168845055.db2.gz	LLYXJBROWQDVMI-UHFFFAOYSA-N	0	0	171.583	2.557	50	5	in-vitro	AFBARN
Cc1cccc([N+](=O)[O-])c1Cl	1562148	168876078	/nfs/dbraw/zinc/87/60/78/168876078.db2.gz	XTSGZXRUCAWXKY-UHFFFAOYSA-N	0	0	171.583	2.557	50	5	in-vitro	AFBARN
Cc1nsc2ccc([N+](=O)[O-])cc12	330018	169006923	/nfs/dbraw/zinc/00/69/23/169006923.db2.gz	UUOMNUMWKBVHNG-UHFFFAOYSA-N	0	0	194.215	2.513	50	5	in-vitro	AFBARN
Fc1ccc2nc3ccccc3nc2c1	4933954	169083942	/nfs/dbraw/zinc/08/39/42/169083942.db2.gz	IAGQFKKPPASHTB-UHFFFAOYSA-N	0	0	198.200	2.922	50	5		AFBARN
Nc1ccc2nc3ccccc3cc2c1	5391072	169295299	/nfs/dbraw/zinc/29/52/99/169295299.db2.gz	UTXPWBKKZFLMPZ-UHFFFAOYSA-N	0	0	194.237	2.970	50	5		AFBARN
Nc1cccc2c1ccc1ncccc12	3163672	169298066	/nfs/dbraw/zinc/29/80/66/169298066.db2.gz	KQUCUUMTUKZYAI-UHFFFAOYSA-N	0	0	194.237	2.970	50	5		AFBARN
Nc1cccc2cc3ccccc3nc12	4773449	169298110	/nfs/dbraw/zinc/29/81/10/169298110.db2.gz	QWAGALBSTFENEE-UHFFFAOYSA-N	0	0	194.237	2.970	50	5	in-vitro	AFBARN
Nc1nc2ccccc2c2ccccc12	31460423	169308061	/nfs/dbraw/zinc/30/80/61/169308061.db2.gz	FVCXJXKLDUJOFA-UHFFFAOYSA-N	0	0	194.237	2.970	50	5		AFBARN
O=[N+]([O-])c1ccc(Cl)c(F)c1F	16158179	169413239	/nfs/dbraw/zinc/41/32/39/169413239.db2.gz	OFQRRFRIDGZHSC-UHFFFAOYSA-N	0	0	193.536	2.526	50	5		AFBARN
O=[N+]([O-])c1ccc(C(F)F)cc1	12358981	169413483	/nfs/dbraw/zinc/41/34/83/169413483.db2.gz	RMHPWPAKPAVHTB-UHFFFAOYSA-N	0	0	173.118	2.532	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccc(Cl)cc1Cl	1675935	169413731	/nfs/dbraw/zinc/41/37/31/169413731.db2.gz	QUIMTLZDMCNYGY-UHFFFAOYSA-N	0	0	192.001	2.902	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccccc1C(F)F	59171957	169413885	/nfs/dbraw/zinc/41/38/85/169413885.db2.gz	QQJFTEZEGZZSFV-UHFFFAOYSA-N	0	0	173.118	2.532	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cccc2c(Cl)c[nH]c12	2583874	169414444	/nfs/dbraw/zinc/41/44/44/169414444.db2.gz	QDGYVAQMPDTWIE-UHFFFAOYSA-N	0	0	196.593	2.730	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cccc(C(F)(F)F)c1	164393	169414614	/nfs/dbraw/zinc/41/46/14/169414614.db2.gz	WHNAMGUAXHGCHH-UHFFFAOYSA-N	0	0	191.108	2.614	50	5	in-vitro	AFBARN
O=c1[nH]c2ccccc2c2ccccc12	8580818	169416230	/nfs/dbraw/zinc/41/62/30/169416230.db2.gz	RZFVLEJOHSLEFR-UHFFFAOYSA-N	0	0	195.221	2.681	50	5	in-vitro	AFBARN
c1ccc2nc3ccccc3nc2c1	8683005	169480807	/nfs/dbraw/zinc/48/08/07/169480807.db2.gz	PCNDJXKNXGMECE-UHFFFAOYSA-N	0	0	180.210	2.783	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cc(Cl)cc(Cl)c1	1513802	170997630	/nfs/dbraw/zinc/99/76/30/170997630.db2.gz	RNABGKOKSBUFHW-UHFFFAOYSA-N	0	0	192.001	2.902	50	5		AFBARN
O=[N+]([O-])c1cc(Cl)ccc1Cl	1693389	171000952	/nfs/dbraw/zinc/00/09/52/171000952.db2.gz	RZKKOBGFCAHLCZ-UHFFFAOYSA-N	0	0	192.001	2.902	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cc(Cl)c(F)cc1F	2003983	171003810	/nfs/dbraw/zinc/00/38/10/171003810.db2.gz	UIOYEIHBWQTVJC-UHFFFAOYSA-N	0	0	193.536	2.526	50	5	in-vitro	AFBARN
O=[N+]([O-])c1c(Cl)cccc1Cl	2034486	171004094	/nfs/dbraw/zinc/00/40/94/171004094.db2.gz	VITSNECNFNNVQB-UHFFFAOYSA-N	0	0	192.001	2.902	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccc2ccccc2c1	2034680	171004322	/nfs/dbraw/zinc/00/43/22/171004322.db2.gz	ZJYJZEAJZXVAMF-UHFFFAOYSA-N	0	0	173.171	2.748	50	5	in-vitro	AFBARN
O=[N+]([O-])c1c[nH]cc1-c1ccccc1	2381124	171005560	/nfs/dbraw/zinc/00/55/60/171005560.db2.gz	WERKCGAXQMDPFW-UHFFFAOYSA-N	0	0	188.186	2.590	50	5		AFBARN
O=[N+]([O-])c1cc(F)c(F)cc1Cl	2541336	171006917	/nfs/dbraw/zinc/00/69/17/171006917.db2.gz	BONLKUDAFUJZNP-UHFFFAOYSA-N	0	0	193.536	2.526	50	5	in-vitro	AFBARN
CC(C)c1cccc([N+](=O)[O-])c1	2575260	171008293	/nfs/dbraw/zinc/00/82/93/171008293.db2.gz	NRKSONABASVOGU-UHFFFAOYSA-N	0	0	165.192	2.718	50	5		AFBARN
O=c1c2ccccc2oc2ccccc12	3860823	171010178	/nfs/dbraw/zinc/01/01/78/171010178.db2.gz	JNELGWHKGNBSMD-UHFFFAOYSA-N	0	0	196.205	2.946	50	5	biogenic,in-vitro	AFBARN
O=[N+]([O-])c1cc(F)c(F)c(Cl)c1	6091237	171019617	/nfs/dbraw/zinc/01/96/17/171019617.db2.gz	BSKCLLCICPDISV-UHFFFAOYSA-N	0	0	193.536	2.526	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cc(F)cc(F)c1Cl	6091274	171019845	/nfs/dbraw/zinc/01/98/45/171019845.db2.gz	RUWWVEDLBSUWIX-UHFFFAOYSA-N	0	0	193.536	2.526	50	5	in-vitro	AFBARN
O=[N+]([O-])c1c[nH]c2ccc(Cl)cc12	14982430	171029277	/nfs/dbraw/zinc/02/92/77/171029277.db2.gz	COCDVZRHARWGKI-UHFFFAOYSA-N	0	0	196.593	2.730	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cc(F)c(Cl)cc1F	15442074	171029756	/nfs/dbraw/zinc/02/97/56/171029756.db2.gz	HBGYPLNIBDKWIK-UHFFFAOYSA-N	0	0	193.536	2.526	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cc(F)c(Cl)c(F)c1	22011419	171042123	/nfs/dbraw/zinc/04/21/23/171042123.db2.gz	QWJLYOSFSRRDLO-UHFFFAOYSA-N	0	0	193.536	2.526	50	5		AFBARN
O=[N+]([O-])c1ccc2ccsc2c1	34581880	171056519	/nfs/dbraw/zinc/05/65/19/171056519.db2.gz	ZBWHFIUQUWBWLE-UHFFFAOYSA-N	0	0	179.200	2.810	50	5	in-vitro	AFBARN
O=[N+]([O-])c1c[nH]c2c(Cl)cccc12	73648001	171066084	/nfs/dbraw/zinc/06/60/84/171066084.db2.gz	WSDQTPKDSBLWAR-UHFFFAOYSA-N	0	0	196.593	2.730	50	5		AFBARN
O=[N+]([O-])c1cc(Cl)cc(F)c1F	39953702	171079491	/nfs/dbraw/zinc/07/94/91/171079491.db2.gz	GCVQFKJDKCXAPJ-UHFFFAOYSA-N	0	0	193.536	2.526	50	5		AFBARN
O=[N+]([O-])c1cc(C(F)F)ccc1F	47203490	171093400	/nfs/dbraw/zinc/09/34/00/171093400.db2.gz	ADPIQVYGOJQOFD-UHFFFAOYSA-N	0	0	191.108	2.672	50	5		AFBARN
O=[N+]([O-])c1c(F)ccc(Cl)c1F	63772428	171104510	/nfs/dbraw/zinc/10/45/10/171104510.db2.gz	OHPIHTQPKGZTFB-UHFFFAOYSA-N	0	0	193.536	2.526	50	5		AFBARN
O=[N+]([O-])c1cc(C2CC2)ccc1F	91297647	171134271	/nfs/dbraw/zinc/13/42/71/171134271.db2.gz	TUFIOLOCINEBGD-UHFFFAOYSA-N	0	0	181.166	2.611	50	5		AFBARN
O=[N+]([O-])c1c(F)cc(Cl)cc1F	91363917	171134750	/nfs/dbraw/zinc/13/47/50/171134750.db2.gz	SYCSOTAABUJOHB-UHFFFAOYSA-N	0	0	193.536	2.526	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cc(F)cc(Cl)c1F	95930271	171140469	/nfs/dbraw/zinc/14/04/69/171140469.db2.gz	KEZVSFPNJJNPHU-UHFFFAOYSA-N	0	0	193.536	2.526	50	5		AFBARN
O=[N+]([O-])c1cc(Cl)cc2cc[nH]c12	96321002	171141453	/nfs/dbraw/zinc/14/14/53/171141453.db2.gz	FNZMFDOFIZJRNY-UHFFFAOYSA-N	0	0	196.593	2.730	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cc(Cl)cc2[nH]ccc12	14984602	171167710	/nfs/dbraw/zinc/16/77/10/171167710.db2.gz	ACHKQFCKHUHNQJ-UHFFFAOYSA-N	0	0	196.593	2.730	50	5	in-vitro	AFBARN
CCCCc1ccc(N)c([N+](=O)[O-])c1	5315693	171197697	/nfs/dbraw/zinc/19/76/97/171197697.db2.gz	RAKSJFYIAHRHCH-UHFFFAOYSA-N	0	0	194.234	2.520	50	5		AFBARN
O=c1c2ccccc2[nH]c2ccccc12	8628578	171214931	/nfs/dbraw/zinc/21/49/31/171214931.db2.gz	FZEYVTFCMJSGMP-UHFFFAOYSA-N	0	0	195.221	2.681	50	5	aggregator,biogenic,in-vitro	AFBARN
CC(C)COc1cccc([N+](=O)[O-])c1	166126892	344275501	/nfs/dbraw/zinc/27/55/01/344275501.db2.gz	YYGGGNLVKFZUOJ-UHFFFAOYSA-N	0	0	195.218	2.630	50	5		AFBARN
CC(C)c1ccccc1[N+](=O)[O-]	5447559	207350937	/nfs/dbraw/zinc/35/09/37/207350937.db2.gz	BSMKYQUHXQAVKG-UHFFFAOYSA-N	0	0	165.192	2.718	50	5	in-vitro	AFBARN
CC(C)COc1ccc([N+](=O)[O-])cc1	39381691	351502005	/nfs/dbraw/zinc/50/20/05/351502005.db2.gz	WCRILJGXNFOWEG-UHFFFAOYSA-N	0	0	195.218	2.630	50	5		AFBARN
c1cnc2ccc3ncccc3c2c1	65182	342925596	/nfs/dbraw/zinc/92/55/96/342925596.db2.gz	DATYUTWESAKQQM-UHFFFAOYSA-N	0	0	180.210	2.783	50	5	in-vitro	AFBARN
Cc1cc(Cl)c([N+](=O)[O-])cc1C	164106	342930555	/nfs/dbraw/zinc/93/05/55/342930555.db2.gz	ICLKPHVGBPBMKS-UHFFFAOYSA-N	0	0	185.610	2.865	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccc2c3c(cccc13)CC2	977211	342942559	/nfs/dbraw/zinc/94/25/59/342942559.db2.gz	CUARLQDWYSRQDF-UHFFFAOYSA-N	0	0	199.209	2.847	50	5	in-vitro	AFBARN
CC1(c2ccc([N+](=O)[O-])cc2)CC1	1441560	342945306	/nfs/dbraw/zinc/94/53/06/342945306.db2.gz	GDSHKRFBTKLMRH-UHFFFAOYSA-N	0	0	177.203	2.646	50	5		AFBARN
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C	1569423	342948100	/nfs/dbraw/zinc/94/81/00/342948100.db2.gz	QQZPUGDUSPXQEI-UHFFFAOYSA-N	0	0	190.202	2.693	50	5		AFBARN
CCCCC(=O)c1ccc([N+](=O)[O-])o1	1583731	342949248	/nfs/dbraw/zinc/94/92/48/342949248.db2.gz	WRJRGRSAJDIKAU-UHFFFAOYSA-N	0	0	197.190	2.561	50	5		AFBARN
Cc1c(C)c(F)c(C)c([N+](=O)[O-])c1C	1627184	342953051	/nfs/dbraw/zinc/95/30/51/342953051.db2.gz	ZBAOGXYSFIUFTP-UHFFFAOYSA-N	0	0	197.209	2.968	50	5		AFBARN
CCCCCC[C@@H](C)[N+](=O)[O-]	1666934	342955681	/nfs/dbraw/zinc/95/56/81/342955681.db2.gz	ZXLQHMOMJDHKJK-MRVPVSSYSA-N	0	0	159.229	2.622	50	5		AFBARN
Cc1ccc(Cl)cc1[N+](=O)[O-]	1680885	342957580	/nfs/dbraw/zinc/95/75/80/342957580.db2.gz	SQFLFRQWPBEDHM-UHFFFAOYSA-N	0	0	171.583	2.557	50	5		AFBARN
Cc1cc(C)c([N+](=O)[O-])c(C)c1	1686932	342958286	/nfs/dbraw/zinc/95/82/86/342958286.db2.gz	SCEKDQTVGHRSNS-UHFFFAOYSA-N	0	0	165.192	2.520	50	5		AFBARN
CCCCOc1ccccc1[N+](=O)[O-]	1685533	342958459	/nfs/dbraw/zinc/95/84/59/342958459.db2.gz	VOCILNVWSWTHNE-UHFFFAOYSA-N	0	0	195.218	2.774	50	5		AFBARN
Cc1ccc(Cl)c([N+](=O)[O-])c1	1690425	342959078	/nfs/dbraw/zinc/95/90/78/342959078.db2.gz	NWESJZZPAJGHRZ-UHFFFAOYSA-N	0	0	171.583	2.557	50	5		AFBARN
Cc1cc(C)c([N+](=O)[O-])cc1C	1712638	342961372	/nfs/dbraw/zinc/96/13/72/342961372.db2.gz	WILMQVBUVCETSB-UHFFFAOYSA-N	0	0	165.192	2.520	50	5	in-vitro	AFBARN
Cc1nc2cccc([N+](=O)[O-])c2s1	1713669	342961391	/nfs/dbraw/zinc/96/13/91/342961391.db2.gz	HCEHJNNCXDXKMG-UHFFFAOYSA-N	0	0	194.215	2.513	50	5		AFBARN
Cc1cc(C)c(C)c([N+](=O)[O-])c1C	1718037	342962199	/nfs/dbraw/zinc/96/21/99/342962199.db2.gz	WNDZFRDJVLAHBN-UHFFFAOYSA-N	0	0	179.219	2.828	50	5		AFBARN
CCCC(=O)c1cccc([N+](=O)[O-])c1	1746599	342963590	/nfs/dbraw/zinc/96/35/90/342963590.db2.gz	HJLRYDBRORTQIU-UHFFFAOYSA-N	0	0	193.202	2.578	50	5	in-vitro	AFBARN
Cc1cc([N+](=O)[O-])ccc1Cl	2168543	342970441	/nfs/dbraw/zinc/97/04/41/342970441.db2.gz	BGDCQZFFNFXYQC-UHFFFAOYSA-N	0	0	171.583	2.557	50	5	in-vitro	AFBARN
CCCCc1ccc([N+](=O)[O-])cc1N	2167930	342970449	/nfs/dbraw/zinc/97/04/49/342970449.db2.gz	PGTOHAQTVITUPI-UHFFFAOYSA-N	0	0	194.234	2.520	50	5		AFBARN
Cc1c(Cl)cc(F)cc1[N+](=O)[O-]	2243127	342971157	/nfs/dbraw/zinc/97/11/57/342971157.db2.gz	ZUWXKAQJFDVCDD-UHFFFAOYSA-N	0	0	189.573	2.696	50	5	in-vitro	AFBARN
Cc1ccc(/C=C/[N+](=O)[O-])c(C)c1	2244081	342971401	/nfs/dbraw/zinc/97/14/01/342971401.db2.gz	XPEOGJKNVJGVCE-AATRIKPKSA-N	0	0	177.203	2.551	50	5		AFBARN
Cc1cc([N+](=O)[O-])c(Cl)cc1F	2504670	342972717	/nfs/dbraw/zinc/97/27/17/342972717.db2.gz	SJDPAVRCQNFVDM-UHFFFAOYSA-N	0	0	189.573	2.696	50	5	in-vitro	AFBARN
Cc1cccc(Cl)c1[N+](=O)[O-]	2529222	342974650	/nfs/dbraw/zinc/97/46/50/342974650.db2.gz	JLDKNVUJLUGIBQ-UHFFFAOYSA-N	0	0	171.583	2.557	50	5	in-vitro	AFBARN
Cc1cc2cc([N+](=O)[O-])ccc2o1	2758506	342980006	/nfs/dbraw/zinc/98/00/06/342980006.db2.gz	GDQWGORSGRIJCV-UHFFFAOYSA-N	0	0	177.159	2.649	50	5		AFBARN
Cc1cc(C)c([N+](=O)[O-])cc1Cl	3138961	342981180	/nfs/dbraw/zinc/98/11/80/342981180.db2.gz	IDWXDUNLFIGCAL-UHFFFAOYSA-N	0	0	185.610	2.865	50	5	in-vitro	AFBARN
CC(F)(F)c1ccc([N+](=O)[O-])cc1	4760467	342994924	/nfs/dbraw/zinc/99/49/24/342994924.db2.gz	GTHBDVVJLJWNPL-UHFFFAOYSA-N	0	0	187.145	2.707	50	5	in-vitro	AFBARN
CCCCNc1ccc([N+](=O)[O-])cc1	5193005	342999877	/nfs/dbraw/zinc/99/98/77/342999877.db2.gz	KCTYPOBEIDJYGF-UHFFFAOYSA-N	0	0	194.234	2.807	50	5	in-vitro	AFBARN
CC(C)Cc1ccc([N+](=O)[O-])cc1	5442012	343002719	/nfs/dbraw/zinc/00/27/19/343002719.db2.gz	DCYMLRJKFWGXEC-UHFFFAOYSA-N	0	0	179.219	2.793	50	5		AFBARN
CCCCc1cccc([N+](=O)[O-])c1	5647532	343005790	/nfs/dbraw/zinc/00/57/90/343005790.db2.gz	INMYTBBXRJWIOA-UHFFFAOYSA-N	0	0	179.219	2.937	50	5		AFBARN
Cc1cc(Cl)c(C)c([N+](=O)[O-])c1	14984258	343040632	/nfs/dbraw/zinc/04/06/32/343040632.db2.gz	ICVFACWRHDRTIM-UHFFFAOYSA-N	0	0	185.610	2.865	50	5	in-vitro	AFBARN
Cc1cc(O)c(C(C)C)cc1[N+](=O)[O-]	19848935	343061960	/nfs/dbraw/zinc/06/19/60/343061960.db2.gz	OGPLVXFNLLOORV-UHFFFAOYSA-N	0	0	195.218	2.732	50	5		AFBARN
Cc1cc([N+](=O)[O-])c(F)cc1Cl	21304527	343075115	/nfs/dbraw/zinc/07/51/15/343075115.db2.gz	YXVJHZWHPLOEAP-UHFFFAOYSA-N	0	0	189.573	2.696	50	5		AFBARN
Cc1cc(F)c(Cl)cc1[N+](=O)[O-]	34408448	343118268	/nfs/dbraw/zinc/11/82/68/343118268.db2.gz	WZEMBGOGKOKTDW-UHFFFAOYSA-N	0	0	189.573	2.696	50	5	in-vitro	AFBARN
Cc1cccc([N+](=O)[O-])c1NC(C)C	34501098	343120912	/nfs/dbraw/zinc/12/09/12/343120912.db2.gz	BLVYJMCXKCUHNV-UHFFFAOYSA-N	0	0	194.234	2.724	50	5		AFBARN
Cc1cc(NC(C)C)ccc1[N+](=O)[O-]	35277253	343130990	/nfs/dbraw/zinc/13/09/90/343130990.db2.gz	BWWGVVAJWLILJN-UHFFFAOYSA-N	0	0	194.234	2.724	50	5		AFBARN
Cc1cc2cc(C)c([N+](=O)[O-])cc2[nH]1	35326926	343132246	/nfs/dbraw/zinc/13/22/46/343132246.db2.gz	VNNOIJLJZVDIQN-UHFFFAOYSA-N	0	0	190.202	2.693	50	5		AFBARN
CCCCOc1cccc([N+](=O)[O-])c1	37624054	343172507	/nfs/dbraw/zinc/17/25/07/343172507.db2.gz	ZYRDOYFKUWNBSQ-UHFFFAOYSA-N	0	0	195.218	2.774	50	5		AFBARN
CC(C)c1ccc([N+](=O)[O-])cc1F	38218633	343185576	/nfs/dbraw/zinc/18/55/76/343185576.db2.gz	MEKNILQFRBZDJJ-UHFFFAOYSA-N	0	0	183.182	2.857	50	5	in-vitro	AFBARN
Cc1cc([N+](=O)[O-])ccc1OC(C)C	38312078	343187022	/nfs/dbraw/zinc/18/70/22/343187022.db2.gz	UHNYLTNVNIOPNG-UHFFFAOYSA-N	0	0	195.218	2.690	50	5		AFBARN
Cc1cc(F)c([N+](=O)[O-])cc1Cl	38584061	343189619	/nfs/dbraw/zinc/18/96/19/343189619.db2.gz	DPWZCTKTAOOLAK-UHFFFAOYSA-N	0	0	189.573	2.696	50	5	in-vitro	AFBARN
CC(C)Oc1cc(F)ccc1[N+](=O)[O-]	39117696	343201945	/nfs/dbraw/zinc/20/19/45/343201945.db2.gz	SLRNETDLLJMLMR-UHFFFAOYSA-N	0	0	199.181	2.521	50	5	in-vitro	AFBARN
CC(C)Cc1ccccc1[N+](=O)[O-]	39298444	343209944	/nfs/dbraw/zinc/20/99/44/343209944.db2.gz	BRQYNRBNRAERFJ-UHFFFAOYSA-N	0	0	179.219	2.793	50	5	in-vitro	AFBARN
CCOc1c(C)cc([N+](=O)[O-])cc1C	39615310	343213336	/nfs/dbraw/zinc/21/33/36/343213336.db2.gz	SZCGXJFNMIHJAF-UHFFFAOYSA-N	0	0	195.218	2.610	50	5		AFBARN
CC(C)Oc1ccc([N+](=O)[O-])cc1F	40571625	343220235	/nfs/dbraw/zinc/22/02/35/343220235.db2.gz	XKIPQWFNBVPXCX-UHFFFAOYSA-N	0	0	199.181	2.521	50	5		AFBARN
CC(C)Oc1cccc(F)c1[N+](=O)[O-]	54268913	343320986	/nfs/dbraw/zinc/32/09/86/343320986.db2.gz	SQFMAXPRBZQIIL-UHFFFAOYSA-N	0	0	199.181	2.521	50	5	in-vitro	AFBARN
CC(C)Oc1ccc(F)cc1[N+](=O)[O-]	67800633	343411217	/nfs/dbraw/zinc/41/12/17/343411217.db2.gz	GSHDLWCUKNQEKB-UHFFFAOYSA-N	0	0	199.181	2.521	50	5		AFBARN
CC(C)Oc1c(F)cccc1[N+](=O)[O-]	67800677	343411250	/nfs/dbraw/zinc/41/12/50/343411250.db2.gz	FHHZJUMUEUOSQS-UHFFFAOYSA-N	0	0	199.181	2.521	50	5		AFBARN
CC(F)(F)c1cccc([N+](=O)[O-])c1	77011856	343580206	/nfs/dbraw/zinc/58/02/06/343580206.db2.gz	QRIVJDGDHLGQAR-UHFFFAOYSA-N	0	0	187.145	2.707	50	5	in-vitro	AFBARN
CC(C)COc1ccccc1[N+](=O)[O-]	82025675	343594890	/nfs/dbraw/zinc/59/48/90/343594890.db2.gz	VOCGCNMEKJPLQQ-UHFFFAOYSA-N	0	0	195.218	2.630	50	5		AFBARN
Cc1ccc([N+](=O)[O-])c(NC(C)C)c1	83823466	343624750	/nfs/dbraw/zinc/62/47/50/343624750.db2.gz	BDEBTWADHBUCSF-UHFFFAOYSA-N	0	0	194.234	2.724	50	5		AFBARN
CC(C)Oc1cc(F)cc([N+](=O)[O-])c1	87782793	343664558	/nfs/dbraw/zinc/66/45/58/343664558.db2.gz	LDPTWOBWGVGYOV-UHFFFAOYSA-N	0	0	199.181	2.521	50	5		AFBARN
Cc1cc(Cl)c(F)cc1[N+](=O)[O-]	91302279	343677543	/nfs/dbraw/zinc/67/75/43/343677543.db2.gz	ANZSIRXHCVBVBY-UHFFFAOYSA-N	0	0	189.573	2.696	50	5	in-vitro	AFBARN
Cc1c(Cl)ccc(F)c1[N+](=O)[O-]	96028570	343692866	/nfs/dbraw/zinc/69/28/66/343692866.db2.gz	BLUUVKHJBZOXFB-UHFFFAOYSA-N	0	0	189.573	2.696	50	5	in-vitro	AFBARN
Cc1ccc(F)c([N+](=O)[O-])c1Cl	97743306	343703130	/nfs/dbraw/zinc/70/31/30/343703130.db2.gz	BUZBFRBRPCXJTG-UHFFFAOYSA-N	0	0	189.573	2.696	50	5		AFBARN
CC(C)Oc1cc([N+](=O)[O-])ccc1F	97756634	343703674	/nfs/dbraw/zinc/70/36/74/343703674.db2.gz	SHEDOPNEHCWGSL-UHFFFAOYSA-N	0	0	199.181	2.521	50	5		AFBARN
CC(C)(C)c1ccc([N+](=O)[O-])cc1O	113736216	343759681	/nfs/dbraw/zinc/75/96/81/343759681.db2.gz	UAPURNYDDXMJCS-UHFFFAOYSA-N	0	0	195.218	2.598	50	5		AFBARN
CC(C)Oc1cccc([N+](=O)[O-])c1F	146899241	344042736	/nfs/dbraw/zinc/04/27/36/344042736.db2.gz	AULICCKYQNDWKQ-UHFFFAOYSA-N	0	0	199.181	2.521	50	5		AFBARN
CC(C)c1ccc(F)c([N+](=O)[O-])c1	147868125	344045574	/nfs/dbraw/zinc/04/55/74/344045574.db2.gz	IMJNGEAWYAFBJZ-UHFFFAOYSA-N	0	0	183.182	2.857	50	5		AFBARN
CCSCc1cccc([N+](=O)[O-])c1	150203658	344078438	/nfs/dbraw/zinc/07/84/38/344078438.db2.gz	GCSGZXWAPMAIHI-UHFFFAOYSA-N	0	0	197.259	2.848	50	5		AFBARN
Cc1c(Cl)ccc([N+](=O)[O-])c1F	169725143	344351714	/nfs/dbraw/zinc/35/17/14/344351714.db2.gz	YZEOGZJLGSHSQW-UHFFFAOYSA-N	0	0	189.573	2.696	50	5		AFBARN
Cc1ccc(OC(C)C)c([N+](=O)[O-])c1	200707118	344363549	/nfs/dbraw/zinc/36/35/49/344363549.db2.gz	MDULZBRKALQNBS-UHFFFAOYSA-N	0	0	195.218	2.690	50	5		AFBARN
Cc1ccc(C(F)F)cc1[N+](=O)[O-]	218127010	344409806	/nfs/dbraw/zinc/40/98/06/344409806.db2.gz	VXDNVOQSZZQZLO-UHFFFAOYSA-N	0	0	187.145	2.841	50	5		AFBARN
CC(C)Oc1ccc(F)c([N+](=O)[O-])c1	238154486	344794515	/nfs/dbraw/zinc/79/45/15/344794515.db2.gz	DGMXFVHIPQZUGN-UHFFFAOYSA-N	0	0	199.181	2.521	50	5		AFBARN
Cc1cc(OC(C)C)cc([N+](=O)[O-])c1	238208515	344795867	/nfs/dbraw/zinc/79/58/67/344795867.db2.gz	RISIQNXVIIBJOH-UHFFFAOYSA-N	0	0	195.218	2.690	50	5		AFBARN
O=[N+]([O-])c1ccc(F)c(Cl)c1F	61952	351269814	/nfs/dbraw/zinc/26/98/14/351269814.db2.gz	CTVBVNKEMCGZDF-UHFFFAOYSA-N	0	0	193.536	2.526	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccc(Cl)c(Cl)c1	155631	351271708	/nfs/dbraw/zinc/27/17/08/351271708.db2.gz	NTBYINQTYWZXLH-UHFFFAOYSA-N	0	0	192.001	2.902	50	5	in-vitro	AFBARN
c1ccc2c(c1)nnc1ccccc12	161374	351272560	/nfs/dbraw/zinc/27/25/60/351272560.db2.gz	SWJXWSAKHXBQSY-UHFFFAOYSA-N	0	0	180.210	2.783	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccc(F)c2ccccc12	1609840	351289837	/nfs/dbraw/zinc/28/98/37/351289837.db2.gz	XVDSBUCGMJBTNO-UHFFFAOYSA-N	0	0	191.161	2.887	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccc(C(F)(F)F)cc1	1610339	351290202	/nfs/dbraw/zinc/29/02/02/351290202.db2.gz	XKYLCLMYQDFGKO-UHFFFAOYSA-N	0	0	191.108	2.614	50	5	in-vitro	AFBARN
O=[N+]([O-])c1csc2ccccc12	1672828	351293374	/nfs/dbraw/zinc/29/33/74/351293374.db2.gz	PIZRWAZBFNMVMW-UHFFFAOYSA-N	0	0	179.200	2.810	50	5		AFBARN
O=[N+]([O-])c1cccc(Cl)c1Cl	1690400	351295068	/nfs/dbraw/zinc/29/50/68/351295068.db2.gz	CMVQZRLQEOAYSW-UHFFFAOYSA-N	0	0	192.001	2.902	50	5		AFBARN
O=[N+]([O-])c1cccc2ccccc12	1700069	351296171	/nfs/dbraw/zinc/29/61/71/351296171.db2.gz	RJKGJBPXVHTNJL-UHFFFAOYSA-N	0	0	173.171	2.748	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccccc1C(F)(F)F	2040689	351302950	/nfs/dbraw/zinc/30/29/50/351302950.db2.gz	NDZJSUCUYPZXPR-UHFFFAOYSA-N	0	0	191.108	2.614	50	5	in-vitro	AFBARN
O=c1[nH]ccc2c1ccc1ccccc12	2577905	351312967	/nfs/dbraw/zinc/31/29/67/351312967.db2.gz	WMSJINODUNXFFQ-UHFFFAOYSA-N	0	0	195.221	2.681	50	5	in-vitro	AFBARN
CC[C@@H](C)Nc1ccc([N+](=O)[O-])cc1	5011806	351336562	/nfs/dbraw/zinc/33/65/62/351336562.db2.gz	QOBVERLJVQAUPG-MRVPVSSYSA-N	0	0	194.234	2.805	50	5		AFBARN
O=[N+]([O-])c1cccc(C(F)F)c1	12358984	351364368	/nfs/dbraw/zinc/36/43/68/351364368.db2.gz	QOGPXSPKXMNSLH-UHFFFAOYSA-N	0	0	173.118	2.532	50	5		AFBARN
CC(C)CNc1ccc([N+](=O)[O-])cc1	21049772	351406982	/nfs/dbraw/zinc/40/69/82/351406982.db2.gz	MGFXEDUJKGYLLC-UHFFFAOYSA-N	0	0	194.234	2.663	50	5		AFBARN
CC[C@@H](C)Nc1ccccc1[N+](=O)[O-]	21050822	351407772	/nfs/dbraw/zinc/40/77/72/351407772.db2.gz	XREOIGVTRISZBP-MRVPVSSYSA-N	0	0	194.234	2.805	50	5		AFBARN
O=[N+]([O-])c1ccc2sccc2c1	21982395	351408489	/nfs/dbraw/zinc/40/84/89/351408489.db2.gz	NOVKHIQVXQKSRL-UHFFFAOYSA-N	0	0	179.200	2.810	50	5	in-vitro	AFBARN
O=[N+]([O-])c1cccc2[nH]cc(Cl)c12	38841883	351483172	/nfs/dbraw/zinc/48/31/72/351483172.db2.gz	IBHFPQVONMGFLC-UHFFFAOYSA-N	0	0	196.593	2.730	50	5	in-vitro	AFBARN
c1ccc2cc3nccnc3cc2c1	39331189	351501277	/nfs/dbraw/zinc/50/12/77/351501277.db2.gz	XEMRLVBSKVCUDL-UHFFFAOYSA-N	0	0	180.210	2.783	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccc(F)cc1C(F)F	47203492	351544767	/nfs/dbraw/zinc/54/47/67/351544767.db2.gz	ADBUIWGABVQONJ-UHFFFAOYSA-N	0	0	191.108	2.672	50	5		AFBARN
O=[N+]([O-])c1ccc(F)c(C(F)F)c1	47203479	351545070	/nfs/dbraw/zinc/54/50/70/351545070.db2.gz	VXIMQWWMIPNFEO-UHFFFAOYSA-N	0	0	191.108	2.672	50	5		AFBARN
O=[N+]([O-])c1ccc(-c2ccccc2)o1	57476744	351578726	/nfs/dbraw/zinc/57/87/26/351578726.db2.gz	BOIIMUYDECZHCJ-UHFFFAOYSA-N	0	0	189.170	2.855	50	5		AFBARN
CCSc1ccccc1[N+](=O)[O-]	71774023	351612711	/nfs/dbraw/zinc/61/27/11/351612711.db2.gz	JARZCLAZRVPFMW-UHFFFAOYSA-N	0	0	183.232	2.707	50	5		AFBARN
CCOc1cc(C)c([N+](=O)[O-])cc1C	82588883	351639464	/nfs/dbraw/zinc/63/94/64/351639464.db2.gz	YKUJJKQXKVCRDQ-UHFFFAOYSA-N	0	0	195.218	2.610	50	5		AFBARN
O=c1cccc2ccc3ccc[nH]c3c12	100491338	351697839	/nfs/dbraw/zinc/69/78/39/351697839.db2.gz	ZVFJWYZMQAEBMO-UHFFFAOYSA-N	0	0	195.221	2.681	50	5		AFBARN
O=[N+]([O-])c1ccc(SC2CC2)cc1	114750914	351724108	/nfs/dbraw/zinc/72/41/08/351724108.db2.gz	UELKGKJGKADBOY-UHFFFAOYSA-N	0	0	195.243	2.849	50	5		AFBARN
O=[N+]([O-])c1ccc(F)c(F)c1Cl	16158174	371622456	/nfs/dbraw/zinc/62/24/56/371622456.db2.gz	MOKXBJZRTOPIFB-UHFFFAOYSA-N	0	0	193.536	2.526	50	5	in-vitro	AFBARN
O=[N+]([O-])c1ccc(-c2ccco2)cc1	32223670	371631280	/nfs/dbraw/zinc/63/12/80/371631280.db2.gz	XQFDRMWXIPRVSO-UHFFFAOYSA-N	0	0	189.170	2.855	50	5		AFBARN
O=[N+]([O-])c1cc2[nH]ccc2cc1Cl	200609740	371701789	/nfs/dbraw/zinc/70/17/89/371701789.db2.gz	GANDYYHXXQGUSH-UHFFFAOYSA-N	0	0	196.593	2.730	50	5	in-vitro	AFBARN
C[C@@H]1CC(=C[N+](=O)[O-])C[C@H](C)C1	675062626	538450643	/nfs/dbraw/zinc/45/06/43/538450643.db2.gz	JVGKIWQCZQHKDF-OCAPTIKFSA-N	0	0	169.224	2.603	50	5		AFBARN
C[C@@H]1CC(=C[N+](=O)[O-])C[C@@H](C)C1	675062627	538450646	/nfs/dbraw/zinc/45/06/46/538450646.db2.gz	JVGKIWQCZQHKDF-YUMQZZPRSA-N	0	0	169.224	2.603	50	5		AFBARN
O=[N+]([O-])c1cccc2cc(Cl)[nH]c12	59608022	527396264	/nfs/dbraw/zinc/39/62/64/527396264.db2.gz	JYBUPTYYZSEHLA-UHFFFAOYSA-N	0	0	196.593	2.730	50	5		AFBARN