smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)[C@@H](Cc1cc([N+](=O)[O-])ccc1OC)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000008965140	553195047	/nfs/dbraw/zinc/19/50/47/553195047.db2.gz	WNOUGJRLOYLFFR-GOSISDBHSA-N	0	2	522.536	1.260	50	5		KDBALN
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1	ZINC000024750948	553791610	/nfs/dbraw/zinc/79/16/10/553791610.db2.gz	UUZWRGATSHZSNP-UHFFFAOYSA-N	0	2	501.539	1.824	50	5		KDBALN
O=C([C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2ncccn2)CC1	ZINC000036498630	554224905	/nfs/dbraw/zinc/22/49/05/554224905.db2.gz	DHFODWQOZKUNPM-FQEVSTJZSA-N	0	2	502.487	1.647	50	5		KDBALN
O=C([C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2ncccn2)CC1	ZINC000036498632	554225071	/nfs/dbraw/zinc/22/50/71/554225071.db2.gz	DHFODWQOZKUNPM-HXUWFJFHSA-N	0	2	502.487	1.647	50	5		KDBALN
CCOC(=O)C1=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2C(N)=C(C(=O)OCC)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000101473455	554781651	/nfs/dbraw/zinc/78/16/51/554781651.db2.gz	DBUJRHWFWYWKGZ-LJLZWOEMSA-N	0	2	566.548	1.757	50	5		KDBALN
CCOC(=O)C1=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2C(N)=C(C(=O)OCC)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000101473458	554781659	/nfs/dbraw/zinc/78/16/59/554781659.db2.gz	DBUJRHWFWYWKGZ-CWDSQJGSSA-N	0	2	566.548	1.757	50	5		KDBALN
O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000102794654	555071213	/nfs/dbraw/zinc/07/12/13/555071213.db2.gz	SMSFOMVNNYDIIY-UHFFFAOYSA-N	0	2	566.643	1.797	50	5		KDBALN