smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)C1CCCCC1	ZINC000016431412	563875689	/nfs/dbraw/zinc/87/56/89/563875689.db2.gz	WDRWQOGXVLSTFH-UHFFFAOYSA-N	-1	3	305.359	3.670	40	5		DHBBHM
O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)C1CCCCC1	ZINC000016431412	563875690	/nfs/dbraw/zinc/87/56/90/563875690.db2.gz	WDRWQOGXVLSTFH-UHFFFAOYSA-N	-1	3	305.359	3.670	40	5		DHBBHM
O=C([N-]c1cccc([N+](=O)[O-])c1)c1conc1-c1ccccc1	ZINC000225871746	563939223	/nfs/dbraw/zinc/93/92/23/563939223.db2.gz	KCMBODXRNPXBMF-UHFFFAOYSA-N	-1	3	309.281	3.502	40	5		DHBBHM
O=C([N-]c1c(F)cccc1F)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000000564558	563670939	/nfs/dbraw/zinc/67/09/39/563670939.db2.gz	GJIMMYGBYCWEPH-UHFFFAOYSA-N	-1	3	312.659	3.779	40	5		DHBBHM
O=C([N-]c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1Cl	ZINC000015011222	563673656	/nfs/dbraw/zinc/67/36/56/563673656.db2.gz	UBIUYQWFEJBNJF-UHFFFAOYSA-N	-1	3	312.659	3.779	40	5		DHBBHM
COc1cc(CNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1[O-]	ZINC000408605954	257229036	/nfs/dbraw/zinc/22/90/36/257229036.db2.gz	HTXOLVCTGJLXMS-UHFFFAOYSA-N	-1	3	308.721	3.575	40	5		DHBBHM
O=C([N-]c1nc2cc(Cl)ccc2s1)c1ccc([N+](=O)[O-])o1	ZINC000008560649	563948971	/nfs/dbraw/zinc/94/89/71/563948971.db2.gz	YTYJHTYVOXRJGA-UHFFFAOYSA-N	-1	3	323.717	3.703	40	5		DHBBHM
CCOc1cc(CNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1[O-]	ZINC000408613616	257229202	/nfs/dbraw/zinc/22/92/02/257229202.db2.gz	YUNSBEJQIKUFQD-UHFFFAOYSA-N	-1	3	322.748	3.965	40	5		DHBBHM
Cc1ccc(C(=O)Sc2nc3ccc([N+](=O)[O-])cc3[n-]2)cc1	ZINC000409391040	563597276	/nfs/dbraw/zinc/59/72/76/563597276.db2.gz	HEKKKDGNDPAQEF-UHFFFAOYSA-N	-1	3	313.338	3.712	40	5		DHBBHM
Cc1ccc(C(=O)Sc2nc3cc([N+](=O)[O-])ccc3[n-]2)cc1	ZINC000409391040	563597279	/nfs/dbraw/zinc/59/72/79/563597279.db2.gz	HEKKKDGNDPAQEF-UHFFFAOYSA-N	-1	3	313.338	3.712	40	5		DHBBHM
COc1ccc([N+](=O)[O-])c([N-]C(=O)c2cc3ccccc3o2)c1	ZINC000004996357	181187363	/nfs/dbraw/zinc/18/73/63/181187363.db2.gz	VIMDUYKCMMDZDL-UHFFFAOYSA-N	-1	3	312.281	3.602	40	5		DHBBHM
Cn1c2ccccc2c(=O)c2c([O-])cc3c(c21)C=CC(C)(C)O3	ZINC000005447705	563329989	/nfs/dbraw/zinc/32/99/89/563329989.db2.gz	CBXBWBNEFPNSDO-UHFFFAOYSA-N	-1	3	307.349	3.582	40	5	biogenic,in-vitro	DHBBHM
O=[N+]([O-])c1cc(Cl)ccc1Sc1nnc(C(F)(F)F)[n-]1	ZINC000078406550	1019500199	/nfs/dbraw/zinc/50/01/99/1019500199.db2.gz	MGZHMLVRSTYNOO-UHFFFAOYSA-N	-1	3	324.671	3.536	40	5		DHBBHM
O=[N+]([O-])c1cc(Cl)ccc1Sc1nc(C(F)(F)F)n[n-]1	ZINC000078406550	1019500207	/nfs/dbraw/zinc/50/02/07/1019500207.db2.gz	MGZHMLVRSTYNOO-UHFFFAOYSA-N	-1	3	324.671	3.536	40	5		DHBBHM
O=[N+]([O-])c1ccc([N-]c2n[nH]c(-c3cccc(Cl)c3)n2)cc1	ZINC000059843801	184141636	/nfs/dbraw/zinc/14/16/36/184141636.db2.gz	RCSVIJYZWXRWQP-UHFFFAOYSA-N	-1	3	315.720	3.777	40	5		DHBBHM
O=[N+]([O-])c1ccc(Sc2nnc(C(F)(F)F)[n-]2)c(Cl)c1	ZINC000078406586	563927976	/nfs/dbraw/zinc/92/79/76/563927976.db2.gz	VLLYVSWHRZZLGH-UHFFFAOYSA-N	-1	3	324.671	3.536	40	5		DHBBHM
O=[N+]([O-])c1ccc(Sc2nc(C(F)(F)F)n[n-]2)c(Cl)c1	ZINC000078406586	563927977	/nfs/dbraw/zinc/92/79/77/563927977.db2.gz	VLLYVSWHRZZLGH-UHFFFAOYSA-N	-1	3	324.671	3.536	40	5		DHBBHM
O=C([N-]c1c(F)cccc1F)c1cc([N+](=O)[O-])ccc1Cl	ZINC000020298610	182204049	/nfs/dbraw/zinc/20/40/49/182204049.db2.gz	LJDIPLAKTVEFES-UHFFFAOYSA-N	-1	3	312.659	3.779	40	5		DHBBHM
O=[N+]([O-])c1cccc(Cl)c1Sc1nnc(C(F)(F)F)[n-]1	ZINC000078406531	563927890	/nfs/dbraw/zinc/92/78/90/563927890.db2.gz	SQBAMEXKODMLNO-UHFFFAOYSA-N	-1	3	324.671	3.536	40	5		DHBBHM
O=[N+]([O-])c1cccc(Cl)c1Sc1nc(C(F)(F)F)n[n-]1	ZINC000078406531	563927891	/nfs/dbraw/zinc/92/78/91/563927891.db2.gz	SQBAMEXKODMLNO-UHFFFAOYSA-N	-1	3	324.671	3.536	40	5		DHBBHM
O=[N+]([O-])c1ccc([N-]c2nc3ccc([N+](=O)[O-])cc3s2)cc1	ZINC000005335716	181231142	/nfs/dbraw/zinc/23/11/42/181231142.db2.gz	AEHSCBLHNMWZRF-UHFFFAOYSA-N	-1	3	316.298	3.856	40	5		DHBBHM
O=C([N-]c1nc2ccc(Cl)cc2s1)c1ccc([N+](=O)[O-])o1	ZINC000001042542	563787422	/nfs/dbraw/zinc/78/74/22/563787422.db2.gz	IJFOMLAXRUWOKK-UHFFFAOYSA-N	-1	3	323.717	3.703	40	5		DHBBHM
Cn1c2cc(O)ccc2c2c1c(=O)cc1[n-]c3ccccc3nc2-1	ZINC000005579959	181259548	/nfs/dbraw/zinc/25/95/48/181259548.db2.gz	YJHYKKNKTBYJLQ-UHFFFAOYSA-N	-1	3	315.332	3.839	40	5		DHBBHM
O=[N+]([O-])c1ccc(NCc2ccc([O-])c(Br)c2)cc1	ZINC000058615285	563944586	/nfs/dbraw/zinc/94/45/86/563944586.db2.gz	ZQCKKSNMUKNFEH-UHFFFAOYSA-N	-1	3	323.146	3.675	40	5		DHBBHM