smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1ccc(/C=C/[N+](=O)[O-])cc1	104221	342926786	/nfs/dbraw/zinc/92/67/86/342926786.db2.gz	PLOZMGIWCWVROY-BQYQJAHWSA-N	0	0	191.230	3.057	50	5	in-vitro	AGBARN
CC(C)Sc1ccc([N+](=O)[O-])cc1	5442517	343003115	/nfs/dbraw/zinc/00/31/15/343003115.db2.gz	AZXGKMBWQRKTQP-UHFFFAOYSA-N	0	0	197.259	3.095	50	5	in-vitro	AGBARN
CCCCCc1ccc([N+](=O)[O-])cc1	34599627	343123240	/nfs/dbraw/zinc/12/32/40/343123240.db2.gz	ZHXFSPASCJVKKA-UHFFFAOYSA-N	0	0	193.246	3.328	50	5		AGBARN
CCCSc1cccc([N+](=O)[O-])c1	261494096	167024471	/nfs/dbraw/zinc/02/44/71/167024471.db2.gz	PSMSVJKCSYNAJC-UHFFFAOYSA-N	0	0	197.259	3.097	50	5		AGBARN
CCCSc1ccc([N+](=O)[O-])cc1	1764627	167024654	/nfs/dbraw/zinc/02/46/54/167024654.db2.gz	ZKRRTBXZRJXUJO-UHFFFAOYSA-N	0	0	197.259	3.097	50	5		AGBARN
Cc1cc([N+](=O)[O-])cc(C(C)(C)C)c1	261493658	168785404	/nfs/dbraw/zinc/78/54/04/168785404.db2.gz	GQPJZYSCDJLTIA-UHFFFAOYSA-N	0	0	193.246	3.201	50	5		AGBARN
Cc1ccc2ccccc2c1[N+](=O)[O-]	160684	168854876	/nfs/dbraw/zinc/85/48/76/168854876.db2.gz	IZNWACYOILBFEG-UHFFFAOYSA-N	0	0	187.198	3.056	50	5		AGBARN
Cc1cccc2c([N+](=O)[O-])cccc12	284200	168877797	/nfs/dbraw/zinc/87/77/97/168877797.db2.gz	AOSRALZFDNFXFZ-UHFFFAOYSA-N	0	0	187.198	3.056	50	5		AGBARN
Cc1cccc2nc3ccccc3nc12	4186663	168881110	/nfs/dbraw/zinc/88/11/10/168881110.db2.gz	WBVSERCLMQZOBK-UHFFFAOYSA-N	0	0	194.237	3.091	50	5		AGBARN
Cc1ccnc2c1ccc1cccnc12	120467	168891470	/nfs/dbraw/zinc/89/14/70/168891470.db2.gz	NAZZKEZTSOOCSZ-UHFFFAOYSA-N	0	0	194.237	3.091	50	5		AGBARN
O=[N+]([O-])c1ccccc1-c1ccccc1	1687001	169414412	/nfs/dbraw/zinc/41/44/12/169414412.db2.gz	YOJKKXRJMXIKSR-UHFFFAOYSA-N	0	0	199.209	3.262	50	5	in-vitro	AGBARN
O=c1cccc2ccc3ccc[nH]c3c12	12360044	169458913	/nfs/dbraw/zinc/45/89/13/169458913.db2.gz	KESRRRLHHXXBRW-UHFFFAOYSA-N	0	0	195.221	3.094	50	5		AGBARN
c1ccc2c(c1)ccc1ncccc12	17432379	169480599	/nfs/dbraw/zinc/48/05/99/169480599.db2.gz	HCAUQPZEWLULFJ-UHFFFAOYSA-N	0	0	179.222	3.388	50	5	in-vitro	AGBARN
c1ccc2nc3ccccc3cc2c1	8579950	169481653	/nfs/dbraw/zinc/48/16/53/169481653.db2.gz	DZBUGLKDJFMEHC-UHFFFAOYSA-N	0	0	179.222	3.388	50	5	in-vitro	AGBARN
CC(C)Sc1ccccc1[N+](=O)[O-]	139769852	343996472	/nfs/dbraw/zinc/99/64/72/343996472.db2.gz	WRFYXBKJHZAUTO-UHFFFAOYSA-N	0	0	197.259	3.095	50	5		AGBARN
O=[N+]([O-])/C=C/c1cccc2ccccc12	96773	342926248	/nfs/dbraw/zinc/92/62/48/342926248.db2.gz	HNRGHIXNKWOUEO-CMDGGOBGSA-N	0	0	199.209	3.087	50	5	in-vitro	AGBARN
Cc1cc2cccnc2c2ncccc12	120047	342927427	/nfs/dbraw/zinc/92/74/27/342927427.db2.gz	UJAQYOZROIFQHO-UHFFFAOYSA-N	0	0	194.237	3.091	50	5	in-vitro	AGBARN
Cc1nc2ccccc2c2ncccc12	202963	342931439	/nfs/dbraw/zinc/93/14/39/342931439.db2.gz	FLKLIFRKLCGAGI-UHFFFAOYSA-N	0	0	194.237	3.091	50	5		AGBARN
Cc1ccc(C(C)C)cc1[N+](=O)[O-]	1700212	342960242	/nfs/dbraw/zinc/96/02/42/342960242.db2.gz	DRKFWQDBPGTSOO-UHFFFAOYSA-N	0	0	179.219	3.027	50	5	in-vitro	AGBARN
Cc1ccc([N+](=O)[O-])c2ccccc12	1727953	342962686	/nfs/dbraw/zinc/96/26/86/342962686.db2.gz	FRLVKAJKOYFHKQ-UHFFFAOYSA-N	0	0	187.198	3.056	50	5	in-vitro	AGBARN
Cc1ccc2c([N+](=O)[O-])cccc2c1	2173431	342970851	/nfs/dbraw/zinc/97/08/51/342970851.db2.gz	NIZJCTDLGCQISP-UHFFFAOYSA-N	0	0	187.198	3.056	50	5		AGBARN
Cc1ccc2nc3ccccc3nc2c1	4186665	342988250	/nfs/dbraw/zinc/98/82/50/342988250.db2.gz	OPRPTWWUMRGFMA-UHFFFAOYSA-N	0	0	194.237	3.091	50	5		AGBARN
Cc1ccc2ccc3cccnc3c2n1	4228177	342989551	/nfs/dbraw/zinc/98/95/51/342989551.db2.gz	LQZDYPHFVGRHKD-UHFFFAOYSA-N	0	0	194.237	3.091	50	5	in-vitro	AGBARN
CC[C@H](C)c1ccccc1[N+](=O)[O-]	5651441	343005680	/nfs/dbraw/zinc/00/56/80/343005680.db2.gz	GMQQDASXGTUDPJ-QMMMGPOBSA-N	0	0	179.219	3.108	50	5	in-vitro	AGBARN
CC[C@H](C)c1ccc([N+](=O)[O-])cc1	5925506	343009873	/nfs/dbraw/zinc/00/98/73/343009873.db2.gz	IQRMCUYGEZOTSV-QMMMGPOBSA-N	0	0	179.219	3.108	50	5		AGBARN
Cc1c(C)c(C)c([N+](=O)[O-])c(C)c1C	32149222	343098250	/nfs/dbraw/zinc/09/82/50/343098250.db2.gz	RBDSUVKUGRWOPC-UHFFFAOYSA-N	0	0	193.246	3.137	50	5		AGBARN
Cc1ccc2ccc3ncccc3c2n1	39201015	343206002	/nfs/dbraw/zinc/20/60/02/343206002.db2.gz	NUJFAQKFUDBKLA-UHFFFAOYSA-N	0	0	194.237	3.091	50	5		AGBARN
CC(C)Sc1cccc([N+](=O)[O-])c1	39238952	343207459	/nfs/dbraw/zinc/20/74/59/343207459.db2.gz	XXBJOUVPMYFEMP-UHFFFAOYSA-N	0	0	197.259	3.095	50	5		AGBARN
CC(C)(C)c1ccc([N+](=O)[O-])cc1F	117830173	343773730	/nfs/dbraw/zinc/77/37/30/343773730.db2.gz	JTCVHMXGBLEHOJ-UHFFFAOYSA-N	0	0	197.209	3.031	50	5		AGBARN
CC(C)(C)c1ccc([N+](=O)[O-])c(F)c1	201381183	344365221	/nfs/dbraw/zinc/36/52/21/344365221.db2.gz	JRUHECGHNPBWPA-UHFFFAOYSA-N	0	0	197.209	3.031	50	5		AGBARN
c1ccc2c(c1)cnc1ccccc12	967339	351283331	/nfs/dbraw/zinc/28/33/31/351283331.db2.gz	RDOWQLZANAYVLL-UHFFFAOYSA-N	0	0	179.222	3.388	50	5	in-vitro	AGBARN
O=[N+]([O-])c1ccc(-c2ccccc2)cc1	1591846	351289355	/nfs/dbraw/zinc/28/93/55/351289355.db2.gz	BAJQRLZAPXASRD-UHFFFAOYSA-N	0	0	199.209	3.262	50	5	world	AGBARN
c1ccc2c(c1)ccc1cccnc12	1733810	351298708	/nfs/dbraw/zinc/29/87/08/351298708.db2.gz	WZJYKHNJTSNBHV-UHFFFAOYSA-N	0	0	179.222	3.388	50	5	in-vitro	AGBARN
O=[N+]([O-])c1cccc(-c2ccccc2)c1	2567956	351312415	/nfs/dbraw/zinc/31/24/15/351312415.db2.gz	FYRPEHRWMVMHQM-UHFFFAOYSA-N	0	0	199.209	3.262	50	5	in-vitro	AGBARN
Oc1cccc2cc3ccccc3nc12	4517670	351328815	/nfs/dbraw/zinc/32/88/15/351328815.db2.gz	HOYZEVWRZVPHEL-UHFFFAOYSA-N	0	0	195.221	3.094	50	5	in-vitro	AGBARN
CC[C@@H](C)c1ccccc1[N+](=O)[O-]	5651111	351346701	/nfs/dbraw/zinc/34/67/01/351346701.db2.gz	GMQQDASXGTUDPJ-MRVPVSSYSA-N	0	0	179.219	3.108	50	5	in-vitro	AGBARN
CC[C@@H](C)c1ccc([N+](=O)[O-])cc1	5922785	351348279	/nfs/dbraw/zinc/34/82/79/351348279.db2.gz	IQRMCUYGEZOTSV-MRVPVSSYSA-N	0	0	179.219	3.108	50	5		AGBARN
O=[N+]([O-])c1ccc(C2CCCC2)cc1	104460400	351713735	/nfs/dbraw/zinc/71/37/35/351713735.db2.gz	ASZGEZWODFLQLS-UHFFFAOYSA-N	0	0	191.230	3.252	50	5		AGBARN
O=[N+]([O-])c1ccc(C2=CCCC2)cc1	167357087	371683452	/nfs/dbraw/zinc/68/34/52/371683452.db2.gz	DTXYHRLKAWSAFQ-UHFFFAOYSA-N	0	0	189.214	3.162	50	5		AGBARN