smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000003129776	552292068	/nfs/dbraw/zinc/29/20/68/552292068.db2.gz	ZZBSJMUWMXICSD-UHFFFAOYSA-N	-2	0	506.518	3.721	10	10		KHCERL
O=C([O-])c1cc(O)ccc1NC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)[O-])cc2)cc1	ZINC000003139621	552294193	/nfs/dbraw/zinc/29/41/93/552294193.db2.gz	KVGUQZZRHWIXRU-UHFFFAOYSA-N	-2	0	576.539	3.832	10	10		KHCERL
CCCCCc1cc2c(c(O)c1C(=O)[O-])-c1cc3c(c(O)c1[C@H](O)C2)C(=O)c1c(O)cc([O-])cc1C3=O	ZINC000013376474	560215555	/nfs/dbraw/zinc/21/55/55/560215555.db2.gz	RKXRXHADKSOULC-QGZVFWFLSA-N	-2	0	504.491	3.972	10	10	in-vitro	KHCERL
CCCCCc1cc2c(c(O)c1C(=O)[O-])-c1cc3c(c(O)c1[C@@H](O)C2)C(=O)c1c(O)cc([O-])cc1C3=O	ZINC000013376475	560215569	/nfs/dbraw/zinc/21/55/69/560215569.db2.gz	RKXRXHADKSOULC-KRWDZBQOSA-N	-2	0	504.491	3.972	10	10	in-vitro	KHCERL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(C(F)(F)F)cc2C(=O)[O-])c2c1C(=O)c1ccccc1C2=O	ZINC000020530822	553670085	/nfs/dbraw/zinc/67/00/85/553670085.db2.gz	GVSJQGCXRTYSNE-UHFFFAOYSA-N	-2	0	506.414	3.752	10	10		KHCERL
O=S(=O)([O-])c1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc(S(=O)(=O)[O-])c3ccccc13)c2O	ZINC000068601105	553592387	/nfs/dbraw/zinc/59/23/87/553592387.db2.gz	TXUSDMZPNRXHLV-QURGRASLSA-N	-3	0	538.537	3.854	10	10		KHCERL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O	ZINC000085427635	562753116	/nfs/dbraw/zinc/75/31/16/562753116.db2.gz	YKCWQPZFAFZLBI-UHFFFAOYSA-N	-3	0	774.171	3.854	10	10	aggregator,in-vivo	KHCERL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c2)c2c1C(=O)c1ccccc1C2=O	ZINC000087520384	553693474	/nfs/dbraw/zinc/69/34/74/553693474.db2.gz	NSDSIQGBHACTLY-UHFFFAOYSA-N	-3	0	774.171	3.854	10	10	in-vitro	KHCERL