smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)oc(-c1ccc([N+](=O)[O-])cc1)c(Cn1cc[nH+]c1)c2=O	ZINC000036088213	205005022	/nfs/dbraw/zinc/00/50/22/205005022.db2.gz	DTEZOESXMOWJRN-UHFFFAOYSA-N	1	2	377.356	3.622	1	5	in-vivo	GHBFLO
O=C(NC[C@@H](c1ccccc1)n1cc[nH+]c1)c1cc2cc([N+](=O)[O-])ccc2o1	ZINC000053312592	205134528	/nfs/dbraw/zinc/13/45/28/205134528.db2.gz	POHISOOOOXJVGV-KRWDZBQOSA-N	1	2	376.372	3.557	1	5		GHBFLO
CC1(C)C(C(=O)c2cn(CC[NH+]3CCOCC3)c3cccc([N+](=O)[O-])c23)C1(C)C	ZINC000014975840	204549168	/nfs/dbraw/zinc/54/91/68/204549168.db2.gz	CZHOXYKXIPYLJS-UHFFFAOYSA-N	1	2	399.491	3.747	1	5		GHBFLO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CN(C)C[C@@H]2C1	ZINC000072112125	205305017	/nfs/dbraw/zinc/30/50/17/205305017.db2.gz	LCNKZEVXJZEBPH-AWEZNQCLSA-N	1	2	378.472	3.648	1	5		GHBFLO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@@H+]2CN(C)C[C@@H]2C1	ZINC000072112125	205305020	/nfs/dbraw/zinc/30/50/20/205305020.db2.gz	LCNKZEVXJZEBPH-AWEZNQCLSA-N	1	2	378.472	3.648	1	5		GHBFLO
COc1cccc(-c2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)co2)c1	ZINC000072185272	136167637	/nfs/dbraw/zinc/16/76/37/136167637.db2.gz	YNZDQAKTWJSEMT-UHFFFAOYSA-N	1	2	394.431	3.581	1	5		GHBFLO
COc1ccc(CNc2nc[nH+]c3cc(N(C)C)c([N+](=O)[O-])cc32)cc1Cl	ZINC000040980306	205077199	/nfs/dbraw/zinc/07/71/99/205077199.db2.gz	UGUQXDRMBVVENM-UHFFFAOYSA-N	1	2	387.827	3.878	1	5		GHBFLO
C[N@@H+](Cc1cc(=O)oc2ccc3ccccc3c12)Cc1nc2ccccc2c(=O)[nH]1	ZINC000021916578	207242457	/nfs/dbraw/zinc/24/24/57/207242457.db2.gz	PZLYCRUCAFXZGG-UHFFFAOYSA-N	1	2	397.434	3.815	3	5		GHBFLO
C[N@H+](Cc1cc(=O)oc2ccc3ccccc3c12)Cc1nc2ccccc2c(=O)[nH]1	ZINC000021916578	207242461	/nfs/dbraw/zinc/24/24/61/207242461.db2.gz	PZLYCRUCAFXZGG-UHFFFAOYSA-N	1	2	397.434	3.815	3	5		GHBFLO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCOC[C@@H]2C1	ZINC000072112400	211069662	/nfs/dbraw/zinc/06/96/62/211069662.db2.gz	UKGIPGPYRFDWRS-AWEZNQCLSA-N	1	2	379.456	3.776	1	5		GHBFLO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@@H+]2CCOC[C@@H]2C1	ZINC000072112400	211069665	/nfs/dbraw/zinc/06/96/65/211069665.db2.gz	UKGIPGPYRFDWRS-AWEZNQCLSA-N	1	2	379.456	3.776	1	5		GHBFLO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCN(C)C[C@@H]2C1	ZINC000072112781	211069404	/nfs/dbraw/zinc/06/94/04/211069404.db2.gz	OUJVDVPAHVAOMW-HNNXBMFYSA-N	1	2	392.499	3.691	1	5		GHBFLO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@@H+]2CCN(C)C[C@@H]2C1	ZINC000072112781	211069406	/nfs/dbraw/zinc/06/94/06/211069406.db2.gz	OUJVDVPAHVAOMW-HNNXBMFYSA-N	1	2	392.499	3.691	1	5		GHBFLO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CN(C)C[C@H]2C1	ZINC000072112140	222207181	/nfs/dbraw/zinc/20/71/81/222207181.db2.gz	LCNKZEVXJZEBPH-CQSZACIVSA-N	1	2	378.472	3.648	1	5		GHBFLO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@@H+]2CN(C)C[C@H]2C1	ZINC000072112140	222207184	/nfs/dbraw/zinc/20/71/84/222207184.db2.gz	LCNKZEVXJZEBPH-CQSZACIVSA-N	1	2	378.472	3.648	1	5		GHBFLO