smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nccc([N+](=O)[O-])c1O	115284555	486925464	/nfs/dbraw/zinc/92/54/64/486925464.db2.gz	UZTUQEPEJPQZBC-UHFFFAOYSA-N	0	2	154.125	1.004	50	5		ADBALN
Cc1cc(C=O)c(O)c([N+](=O)[O-])c1	51373521	343290121	/nfs/dbraw/zinc/29/01/21/343290121.db2.gz	WUGNDXPTZCCGDM-UHFFFAOYSA-N	0	2	181.147	1.421	50	5		ADBALN
CC(=O)Nc1ccc([N+](=O)[O-])c(O)c1	34380931	166284480	/nfs/dbraw/zinc/28/44/80/166284480.db2.gz	FULKEVNWMGUXNQ-UHFFFAOYSA-N	0	2	196.162	1.259	50	5		ADBALN
CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1	35989683	166284550	/nfs/dbraw/zinc/28/45/50/166284550.db2.gz	XZYRROIQJHLVRG-UHFFFAOYSA-N	0	2	196.162	1.259	50	5		ADBALN
CC(=O)Oc1cccc(O)c1[N+](=O)[O-]	36532989	166296725	/nfs/dbraw/zinc/29/67/25/166296725.db2.gz	WMKLXCRTRGYMOB-UHFFFAOYSA-N	0	2	197.146	1.226	50	5		ADBALN
CC(=O)c1cc(O)ccc1[N+](=O)[O-]	32205726	166319270	/nfs/dbraw/zinc/31/92/70/166319270.db2.gz	PHQWMZYOGOPUIN-UHFFFAOYSA-N	0	2	181.147	1.503	50	5	in-vitro	ADBALN
CC(=O)c1cc(F)cc([N+](=O)[O-])c1O	2506823	166320117	/nfs/dbraw/zinc/32/01/17/166320117.db2.gz	YVTPUCHIOSGVSH-UHFFFAOYSA-N	0	2	199.137	1.642	50	5	in-vitro	ADBALN
CC(=O)c1cc([N+](=O)[O-])ccc1O	1847234	166321588	/nfs/dbraw/zinc/32/15/88/166321588.db2.gz	LNCBPUWMGYOISS-UHFFFAOYSA-N	0	2	181.147	1.503	50	5	in-vitro	ADBALN
CC(=O)c1ccc([N+](=O)[O-])c(O)c1	16321909	166325855	/nfs/dbraw/zinc/32/58/55/166325855.db2.gz	LHGMRIVCXMLBNA-UHFFFAOYSA-N	0	2	181.147	1.503	50	5	in-vitro	ADBALN
CC(=O)c1cccc([N+](=O)[O-])c1O	1703431	166327676	/nfs/dbraw/zinc/32/76/76/166327676.db2.gz	XQZGSPSZLMKODN-UHFFFAOYSA-N	0	2	181.147	1.503	50	5	in-vitro	ADBALN
CC(=O)c1cccc(O)c1[N+](=O)[O-]	16322045	166327868	/nfs/dbraw/zinc/32/78/68/166327868.db2.gz	BZNKOXMJWOAKKK-UHFFFAOYSA-N	0	2	181.147	1.503	50	5	in-vitro	ADBALN
COC(=O)c1ccc([N+](=O)[O-])c(O)c1	34779362	168132394	/nfs/dbraw/zinc/13/23/94/168132394.db2.gz	UEGCRFNWTGYVKX-UHFFFAOYSA-N	0	2	197.146	1.087	50	5	in-vitro	ADBALN
COC(=O)c1cccc(O)c1[N+](=O)[O-]	34119902	168134837	/nfs/dbraw/zinc/13/48/37/168134837.db2.gz	FHCNMPYMCKHBTK-UHFFFAOYSA-N	0	2	197.146	1.087	50	5	in-vitro	ADBALN
COc1c(O)ccc(C=O)c1[N+](=O)[O-]	155075	168227688	/nfs/dbraw/zinc/22/76/88/168227688.db2.gz	PHCNQUJHXJQLQR-UHFFFAOYSA-N	0	2	197.146	1.122	50	5	in-vitro	ADBALN
COc1cc(C=O)c([N+](=O)[O-])cc1O	1666560	168232401	/nfs/dbraw/zinc/23/24/01/168232401.db2.gz	INFACQKUQJGVFF-UHFFFAOYSA-N	0	2	197.146	1.122	50	5	in-vitro	ADBALN
COc1cc(C=O)c(O)c([N+](=O)[O-])c1	51498733	168232517	/nfs/dbraw/zinc/23/25/17/168232517.db2.gz	CCHTVTHOPTTYSY-UHFFFAOYSA-N	0	2	197.146	1.122	50	5	in-vitro	ADBALN
COc1cc(O)c(C=O)cc1[N+](=O)[O-]	966753	168236870	/nfs/dbraw/zinc/23/68/70/168236870.db2.gz	PFFADGGGGYOQSM-UHFFFAOYSA-N	0	2	197.146	1.122	50	5	in-vitro	ADBALN
COc1cc(O)c([N+](=O)[O-])c(OC)c1	71773687	168237478	/nfs/dbraw/zinc/23/74/78/168237478.db2.gz	RWJQMPCYEXKXIA-UHFFFAOYSA-N	0	2	199.162	1.318	50	5		ADBALN
COc1cc([N+](=O)[O-])cc(C=O)c1O	51530814	168240803	/nfs/dbraw/zinc/24/08/03/168240803.db2.gz	HGKHVFKBOHFYSS-UHFFFAOYSA-N	0	2	197.146	1.122	50	5	in-vitro	ADBALN
COc1ccc([N+](=O)[O-])c(O)c1	34925598	168260640	/nfs/dbraw/zinc/26/06/40/168260640.db2.gz	NRTULWPODYLFOJ-UHFFFAOYSA-N	0	2	169.136	1.309	50	5	in-vitro	ADBALN
COc1cccc(O)c1[N+](=O)[O-]	34617165	168271602	/nfs/dbraw/zinc/27/16/02/168271602.db2.gz	URFJTCWCTWGRBB-UHFFFAOYSA-N	0	2	169.136	1.309	50	5	in-vitro	ADBALN
Cc1noc2c([N+](=O)[O-])c(O)ccc12	45028236	169002926	/nfs/dbraw/zinc/00/29/26/169002926.db2.gz	JLAOOOJONJCBFE-UHFFFAOYSA-N	0	2	194.146	1.750	50	5		ADBALN
NC(=S)c1ccc([N+](=O)[O-])s1	1042748	169168121	/nfs/dbraw/zinc/16/81/21/169168121.db2.gz	SHSKYENBYYMPAX-UHFFFAOYSA-N	0	2	188.233	1.291	50	5		ADBALN
Nc1cc([N+](=O)[O-])cc(Cl)c1O	1235086	169289344	/nfs/dbraw/zinc/28/93/44/169289344.db2.gz	TWLMSPNQBKSXOP-UHFFFAOYSA-N	0	2	188.570	1.536	50	5	in-vitro	ADBALN
O=c1[nH]c(Cl)ccc1[N+](=O)[O-]	13301916	169413576	/nfs/dbraw/zinc/41/35/76/169413576.db2.gz	SCGNWULOSYKTQP-UHFFFAOYSA-N	0	2	174.543	1.349	50	5	in-vitro	ADBALN
O=[N+]([O-])Cc1ccc([N+](=O)[O-])cc1	1715126	171001616	/nfs/dbraw/zinc/00/16/16/171001616.db2.gz	MQQSJSOCNUOYBX-UHFFFAOYSA-N	0	2	182.135	1.372	50	5		ADBALN
O=[N+]([O-])c1cc(O)c(F)cc1F	12336323	171025032	/nfs/dbraw/zinc/02/50/32/171025032.db2.gz	SMRYCTJAGPDVEH-UHFFFAOYSA-N	0	2	175.090	1.579	50	5	in-vitro	ADBALN
O=[N+]([O-])c1c(O)cccc1Cl	21298329	171040772	/nfs/dbraw/zinc/04/07/72/171040772.db2.gz	DFMDAJMTLJGKFW-UHFFFAOYSA-N	0	2	173.555	1.954	50	5	in-vitro	ADBALN
O=[N+]([O-])c1nc(Br)c[nH]1	26894018	171046145	/nfs/dbraw/zinc/04/61/45/171046145.db2.gz	MRIWERSFZMOJRE-UHFFFAOYSA-N	0	2	191.972	1.080	50	5	in-vitro	ADBALN
O=Cc1cccc(O)c1[N+](=O)[O-]	34143783	171052856	/nfs/dbraw/zinc/05/28/56/171052856.db2.gz	ADSNHKTXYJZXDF-UHFFFAOYSA-N	0	2	167.120	1.113	50	5		ADBALN
O=[N+]([O-])c1c(O)ccc2[nH]ccc12	34628462	171057235	/nfs/dbraw/zinc/05/72/35/171057235.db2.gz	RETYFVFLZKTNQL-UHFFFAOYSA-N	0	2	178.147	1.782	50	5	in-vitro	ADBALN
O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	34797793	171057380	/nfs/dbraw/zinc/05/73/80/171057380.db2.gz	UEMBNLWZFIWQFL-UHFFFAOYSA-N	0	2	184.107	1.209	50	5	in-vitro	ADBALN
O=[N+]([O-])c1cc(Cl)ccc1O	35052074	171058104	/nfs/dbraw/zinc/05/81/04/171058104.db2.gz	NWSIFTLPLKCTSX-UHFFFAOYSA-N	0	2	173.555	1.954	50	5	in-vitro	ADBALN
O=[N+]([O-])c1c(O)cccc1F	35569297	171059415	/nfs/dbraw/zinc/05/94/15/171059415.db2.gz	GAWNBKUTBVLIPL-UHFFFAOYSA-N	0	2	157.100	1.440	50	5	in-vitro	ADBALN
CC(=O)Nc1cc([N+](=O)[O-])ccc1O	35939894	171059724	/nfs/dbraw/zinc/05/97/24/171059724.db2.gz	GFHYFPARONGSCD-UHFFFAOYSA-N	0	2	196.162	1.259	50	5		ADBALN
O=[N+]([O-])c1cc(F)ccc1O	36072257	171059869	/nfs/dbraw/zinc/05/98/69/171059869.db2.gz	ZHRLVDHMIJDWSS-UHFFFAOYSA-N	0	2	157.100	1.440	50	5	in-vitro	ADBALN
O=[N+]([O-])c1cc(O)c(F)c(F)c1	36533216	171061395	/nfs/dbraw/zinc/06/13/95/171061395.db2.gz	QEBOTENBPZWUEC-UHFFFAOYSA-N	0	2	175.090	1.579	50	5	in-vitro	ADBALN
O=[N+]([O-])c1c(O)cccc1O	90393817	171133704	/nfs/dbraw/zinc/13/37/04/171133704.db2.gz	ZLCPKMIJYMHZMJ-UHFFFAOYSA-N	0	2	155.109	1.006	50	5	in-vitro	ADBALN
O=[N+]([O-])C1C=Nc2ccccc2N=C1	100170086	171144253	/nfs/dbraw/zinc/14/42/53/171144253.db2.gz	SGIGOTZNQITOJU-UHFFFAOYSA-N	0	2	189.174	1.750	50	5		ADBALN
O=[N+]([O-])c1cc(F)cc(O)c1F	263622737	171187955	/nfs/dbraw/zinc/18/79/55/171187955.db2.gz	AKNLAZURPYXKJI-UHFFFAOYSA-N	0	2	175.090	1.579	50	5		ADBALN
Cc1nc(Cl)[nH]c(=O)c1[N+](=O)[O-]	2518306	342973732	/nfs/dbraw/zinc/97/37/32/342973732.db2.gz	GNXOLOBSWUZOEF-UHFFFAOYSA-N	0	2	189.558	1.052	50	5	in-vitro	ADBALN
Cc1cc(O)c([N+](=O)[O-])cc1F	34513920	343120672	/nfs/dbraw/zinc/12/06/72/343120672.db2.gz	ZFXOAEPSUSYKMW-UHFFFAOYSA-N	0	2	171.127	1.748	50	5		ADBALN
Cc1ccc([N+](=O)[O-])c(O)c1	34859009	343125431	/nfs/dbraw/zinc/12/54/31/343125431.db2.gz	NQXUSSVLFOBRSE-UHFFFAOYSA-N	0	2	153.137	1.609	50	5		ADBALN
Cc1cnc([N+](=O)[O-])c(O)c1	39123517	343202425	/nfs/dbraw/zinc/20/24/25/343202425.db2.gz	FESHDHSFWWFFFN-UHFFFAOYSA-N	0	2	154.125	1.004	50	5		ADBALN
CCC(=O)c1cc([N+](=O)[O-])ccc1O	39410222	343212327	/nfs/dbraw/zinc/21/23/27/343212327.db2.gz	XNYKMZXGGPYALK-UHFFFAOYSA-N	0	2	195.174	1.893	50	5		ADBALN
Cc1cc([N+](=O)[O-])cc(C=O)c1O	51287904	343289472	/nfs/dbraw/zinc/28/94/72/343289472.db2.gz	BENQWWGSDGYLAU-UHFFFAOYSA-N	0	2	181.147	1.421	50	5		ADBALN
Cc1cc([N+](=O)[O-])c(O)cc1F	71257210	343551959	/nfs/dbraw/zinc/55/19/59/343551959.db2.gz	SYRLVBSEEMWFMS-UHFFFAOYSA-N	0	2	171.127	1.748	50	5	in-vitro	ADBALN
Cc1cc(F)c(O)c([N+](=O)[O-])c1	71774214	343558196	/nfs/dbraw/zinc/55/81/96/343558196.db2.gz	HZSTVMNAYZSGTO-UHFFFAOYSA-N	0	2	171.127	1.748	50	5		ADBALN
Cc1ccc(O)c([N+](=O)[O-])n1	89224378	343673895	/nfs/dbraw/zinc/67/38/95/343673895.db2.gz	WZMGQHIBXUAYGS-UHFFFAOYSA-N	0	2	154.125	1.004	50	5		ADBALN
Cc1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-]	91301266	343677078	/nfs/dbraw/zinc/67/70/78/343677078.db2.gz	HIQCTHFRLRVNPP-UHFFFAOYSA-N	0	2	198.134	1.517	50	5	in-vitro	ADBALN
Cc1ccnc([N+](=O)[O-])c1O	95093511	343680911	/nfs/dbraw/zinc/68/09/11/343680911.db2.gz	COIBQJMOZNXKIB-UHFFFAOYSA-N	0	2	154.125	1.004	50	5	in-vitro	ADBALN
Nc1cc(O)c([N+](=O)[O-])cc1Cl	167566402	344308275	/nfs/dbraw/zinc/30/82/75/344308275.db2.gz	ASVFTWPXJQDTRE-UHFFFAOYSA-N	0	2	188.570	1.536	50	5		ADBALN
Cc1c(O)ccc([N+](=O)[O-])c1F	307310861	345962976	/nfs/dbraw/zinc/96/29/76/345962976.db2.gz	ZBZLWOLAWOWGSR-UHFFFAOYSA-N	0	2	171.127	1.748	50	5		ADBALN
O=[N+]([O-])c1ccc(Cl)c(O)c1	78157	351269403	/nfs/dbraw/zinc/26/94/03/351269403.db2.gz	BUMGQSCPTLELLS-UHFFFAOYSA-N	0	2	173.555	1.954	50	5	in-vitro	ADBALN
O=[N+]([O-])c1cccc(F)c1O	1706158	351296990	/nfs/dbraw/zinc/29/69/90/351296990.db2.gz	HIGRXCJEFUYRNW-UHFFFAOYSA-N	0	2	157.100	1.440	50	5		ADBALN
O=[N+]([O-])c1ccc(O)c(F)c1	2040654	351302792	/nfs/dbraw/zinc/30/27/92/351302792.db2.gz	ORPHLVJBJOCHBR-UHFFFAOYSA-N	0	2	157.100	1.440	50	5	in-vitro	ADBALN
O=Cc1ccc(O)cc1[N+](=O)[O-]	13540409	351369723	/nfs/dbraw/zinc/36/97/23/351369723.db2.gz	PTVFUHTYJLKEDZ-UHFFFAOYSA-N	0	2	167.120	1.113	50	5		ADBALN
O=c1cn[nH]c2cccc([N+](=O)[O-])c12	15767317	351379274	/nfs/dbraw/zinc/37/92/74/351379274.db2.gz	ZIPKILGHRIMBEY-UHFFFAOYSA-N	0	2	191.146	1.244	50	5		ADBALN
O=c1[nH][nH]c2c([N+](=O)[O-])cccc12	19850354	351395896	/nfs/dbraw/zinc/39/58/96/351395896.db2.gz	DIMKMDUVYPSCLV-UHFFFAOYSA-N	0	2	179.135	1.177	50	5	in-vitro	ADBALN
O=[N+]([O-])c1ccccc1O	34719541	351444578	/nfs/dbraw/zinc/44/45/78/351444578.db2.gz	IQUPABOKLQSFBK-UHFFFAOYSA-N	0	2	139.110	1.300	50	5	in-vitro	ADBALN
O=Cc1ccc([N+](=O)[O-])c(O)c1	34781158	351445578	/nfs/dbraw/zinc/44/55/78/351445578.db2.gz	AUBBVPIQUDFRQI-UHFFFAOYSA-N	0	2	167.120	1.113	50	5	in-vitro	ADBALN
O=Cc1cc(O)ccc1[N+](=O)[O-]	34766253	351445697	/nfs/dbraw/zinc/44/56/97/351445697.db2.gz	XLYPHUGUKGMURE-UHFFFAOYSA-N	0	2	167.120	1.113	50	5	in-vitro	ADBALN
O=[N+]([O-])c1ccc(Cl)cc1O	36719633	351458795	/nfs/dbraw/zinc/45/87/95/351458795.db2.gz	MZDBQSFPAMTTIS-UHFFFAOYSA-N	0	2	173.555	1.954	50	5	in-vitro	ADBALN
O=c1cc(Cl)[nH]cc1[N+](=O)[O-]	40448321	351506299	/nfs/dbraw/zinc/50/62/99/351506299.db2.gz	ISUVKOGCKDBJMD-UHFFFAOYSA-N	0	2	174.543	1.349	50	5	in-vitro	ADBALN
O=[N+]([O-])c1cnc(Cl)cc1O	40448321	351506305	/nfs/dbraw/zinc/50/63/05/351506305.db2.gz	ISUVKOGCKDBJMD-UHFFFAOYSA-N	0	2	174.543	1.349	50	5	in-vitro	ADBALN
O=Cc1cc([N+](=O)[O-])ccc1O	49538688	351547525	/nfs/dbraw/zinc/54/75/25/351547525.db2.gz	IHFRMUGEILMHNU-UHFFFAOYSA-N	0	2	167.120	1.113	50	5	in-vitro	ADBALN
O=[N+]([O-])c1cccc(O)c1Cl	95616288	351670862	/nfs/dbraw/zinc/67/08/62/351670862.db2.gz	QBGLHYQUZJDZOO-UHFFFAOYSA-N	0	2	173.555	1.954	50	5	in-vitro	ADBALN
O=[N+]([O-])c1ccc(O)cc1O	96017931	351678535	/nfs/dbraw/zinc/67/85/35/351678535.db2.gz	CYEZXDVLBGFROE-UHFFFAOYSA-N	0	2	155.109	1.006	50	5	endogenous,in-man	ADBALN
O=c1ccc([N+](=O)[O-])c(Cl)[nH]1	91297655	371655469	/nfs/dbraw/zinc/65/54/69/371655469.db2.gz	DOWNGLMVNBZIBG-UHFFFAOYSA-N	0	2	174.543	1.349	50	5	in-vitro	ADBALN
O=[N+]([O-])c1ccc(O)cc1Cl	36020360	375295627	/nfs/dbraw/zinc/29/56/27/375295627.db2.gz	DKTRZBWXGOPYIX-UHFFFAOYSA-N	0	2	173.555	1.954	50	5	in-vitro	ADBALN
O=[N+]([O-])c1ccc(O)cc1F	36047178	375295781	/nfs/dbraw/zinc/29/57/81/375295781.db2.gz	CSSGKHVRDGATJL-UHFFFAOYSA-N	0	2	157.100	1.440	50	5	in-vitro	ADBALN