smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cccc([C@H](Nc2ccc(Br)cc2)n2nnc3ccccc32)c1	ZINC000003039304	568843999	/nfs/dbraw/zinc/84/39/99/568843999.db2.gz	LCJLLWJXEZPQQX-LJQANCHMSA-N	0	0	424.258	4.761	10	5		HJBERN
CCC(=O)N(c1ccccc1)C1CCN(Cc2cc([N+](=O)[O-])ccc2Cl)CC1	ZINC000034683487	568733719	/nfs/dbraw/zinc/73/37/19/568733719.db2.gz	AKNVXPQFHVUJSU-UHFFFAOYSA-N	0	0	401.894	4.656	10	5		HJBERN
CCOC(=O)c1ccc(Cn2c3ccc(F)cc3c3nc4cc(F)ccc4nc32)o1	ZINC000003027972	568841682	/nfs/dbraw/zinc/84/16/82/568841682.db2.gz	WDQJWXRHIFCNHX-UHFFFAOYSA-N	0	0	407.376	4.834	10	5		HJBERN
CCC(=O)Nc1nc2c(c3c4cccc(OC)c4oc(=O)c13)C[C@@H](C(C)(C)C)CC2	ZINC000016609849	558796737	/nfs/dbraw/zinc/79/67/37/558796737.db2.gz	ALKFTOLRYPZMSO-ZDUSSCGKSA-N	0	0	408.498	4.849	10	5		HJBERN
Cc1ccc([N+](=O)[O-])cc1N(C(=O)OC(C)(C)C)c1nccc(-c2cccnc2)n1	ZINC000022063462	568764580	/nfs/dbraw/zinc/76/45/80/568764580.db2.gz	WVHXRTOGRKVTRA-UHFFFAOYSA-N	0	0	407.430	4.828	10	5	in-vitro	HJBERN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1	ZINC000005770435	568454644	/nfs/dbraw/zinc/45/46/44/568454644.db2.gz	IPMFBUYAJOQNHF-LFYBBSHMSA-N	0	0	402.366	4.557	10	5		HJBERN
Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(Br)ccc1[N+](=O)[O-]	ZINC000583652961	569009361	/nfs/dbraw/zinc/00/93/61/569009361.db2.gz	LZJBWJTZVXTJCI-UHFFFAOYSA-N	0	0	402.204	4.573	10	5		HJBERN
COc1cc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1	ZINC000001972704	569060078	/nfs/dbraw/zinc/06/00/78/569060078.db2.gz	XZVHRUVBWJNEQD-ACCUITESSA-N	0	0	404.422	4.834	10	5		HJBERN
COc1ccc(-c2cc3c(cc([N+](=O)[O-])cc3S(=O)(=O)Cc3ccccc3)[nH]2)cc1	ZINC000038249779	568982764	/nfs/dbraw/zinc/98/27/64/568982764.db2.gz	HGSVDIKHLMRQOY-UHFFFAOYSA-N	0	0	422.462	4.726	10	5		HJBERN
O=[N+]([O-])c1cccc([C@@H](Nc2ccc(Br)cc2)n2nnc3ccccc32)c1	ZINC000003039298	568844035	/nfs/dbraw/zinc/84/40/35/568844035.db2.gz	LCJLLWJXEZPQQX-IBGZPJMESA-N	0	0	424.258	4.761	10	5		HJBERN
Cc1cccc(N(Cc2ccccc2Cl)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000036247106	569116960	/nfs/dbraw/zinc/11/69/60/569116960.db2.gz	YZGUUMOCJPQVAW-UHFFFAOYSA-N	0	0	416.886	4.952	10	5		HJBERN
COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4	ZINC000005854633	557677546	/nfs/dbraw/zinc/67/75/46/557677546.db2.gz	JUHXHWKPHWGZKL-UHFFFAOYSA-N	0	0	410.466	4.978	10	5	endogenous,in-man	HJBERN
CCC(=O)Nc1nc2c(c3c4cccc(OC)c4oc(=O)c13)C[C@H](C(C)(C)C)CC2	ZINC000016609847	558796765	/nfs/dbraw/zinc/79/67/65/558796765.db2.gz	ALKFTOLRYPZMSO-CYBMUJFWSA-N	0	0	408.498	4.849	10	5		HJBERN
CCOc1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1	ZINC000004659488	558872925	/nfs/dbraw/zinc/87/29/25/558872925.db2.gz	WAOLZQHDXGRFCH-CXUHLZMHSA-N	0	0	413.433	4.863	10	5		HJBERN
COc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc(Br)c1O	ZINC000048524455	569358357	/nfs/dbraw/zinc/35/83/57/569358357.db2.gz	MXTSAGGRAZZZSZ-UHFFFAOYSA-N	0	0	421.254	4.803	10	5		HJBERN