smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000004244397	552452547	/nfs/dbraw/zinc/45/25/47/552452547.db2.gz	LWLWGGMLEORAOM-UHFFFAOYSA-N	-2	0	506.518	3.721	50	5		KHBARL
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)c3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2)c1	ZINC000004558431	552467219	/nfs/dbraw/zinc/46/72/19/552467219.db2.gz	AEEUDTDRRITHDM-UHFFFAOYSA-N	-2	0	618.627	3.937	50	5		KHBARL
Cc1cc(Br)c(NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[n-]3)cc2)cc1C	ZINC000009234804	553224879	/nfs/dbraw/zinc/22/48/79/553224879.db2.gz	JTPVCVGWQLFLTF-VMPITWQZSA-N	-2	0	515.320	3.951	50	5		KHBARL
COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1	ZINC000013121410	553449371	/nfs/dbraw/zinc/44/93/71/553449371.db2.gz	QLQAZMPAEMJQIO-CQSZACIVSA-N	-2	0	500.485	3.538	50	5		KHBARL
COc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1	ZINC000013121411	553449367	/nfs/dbraw/zinc/44/93/67/553449367.db2.gz	QLQAZMPAEMJQIO-AWEZNQCLSA-N	-2	0	500.485	3.538	50	5		KHBARL
COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1	ZINC000014186281	553506118	/nfs/dbraw/zinc/50/61/18/553506118.db2.gz	MKORVUDQPKOBFL-UHFFFAOYSA-N	-2	0	507.546	3.522	50	5		KHBARL
Cc1cc(Br)c(NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[n-]3)cc2)cc1C	ZINC000016361426	553560974	/nfs/dbraw/zinc/56/09/74/553560974.db2.gz	JTPVCVGWQLFLTF-YVMONPNESA-N	-2	0	515.320	3.951	50	5		KHBARL
Cc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)[O-])cc1	ZINC000016663386	1066858170	/nfs/dbraw/zinc/85/81/70/1066858170.db2.gz	NPAHIXYOTLXWOG-UHFFFAOYSA-N	-2	0	500.445	3.563	50	5		KHBARL
O=c1[nH]c(=S)[nH]c([O-])c1C(c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)c1c([O-])[nH]c(=S)[nH]c1=O	ZINC000033353257	553924180	/nfs/dbraw/zinc/92/41/80/553924180.db2.gz	KGCRYXAIZMSUIP-UHFFFAOYSA-N	-2	0	527.540	3.669	50	5		KHBARL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1	ZINC000059608044	554410355	/nfs/dbraw/zinc/41/03/55/554410355.db2.gz	DTLTYBYPUSEETN-CLTKARDFSA-N	-2	0	551.737	3.996	50	5		KHBARL
O=C([O-])CCc1cc2c(cc1[O-])oc1cc(=O)c(CCC(=O)[O-])cc-1c2-c1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000064625148	554513343	/nfs/dbraw/zinc/51/33/43/554513343.db2.gz	DKROGDOAOXDINY-UHFFFAOYSA-N	-5	0	520.446	3.701	50	5	in-vitro	KHBARL
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCNC(=O)c1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000098208691	554176903	/nfs/dbraw/zinc/17/69/03/554176903.db2.gz	DFUFXKZUEOKPSD-LFERIPGTSA-N	-2	0	644.706	3.540	50	5	in-vitro	KHBARL
O=S(=O)([O-])c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)[O-])ccc15)c1cc(S(=O)(=O)[O-])ccc14)-c1cc(S(=O)(=O)[O-])ccc1-3	ZINC000169295270	1066328392	/nfs/dbraw/zinc/32/83/92/1066328392.db2.gz	NUSQOFAKCBLANB-UHFFFAOYSA-N	-4	0	834.808	3.856	50	5		KHBARL