smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([C@H]2Oc3c(c(O)cc([O-])c3[C@H]3C(=O)c4c(O)cc([O-])cc4O[C@@H]3c3ccc(O)cc3)C(=O)[C@@H]2O)cc1O	ZINC000004098327	560122970	/nfs/dbraw/zinc/12/29/70/560122970.db2.gz	GJWXCPDVDRIBKP-CNTBMXMRSA-N	-2	3	588.521	3.706	10	0	biogenic,in-vitro	KHAEHL
CCOP(=O)(NC(=S)[N-]c1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)OCC	ZINC000004217615	561694582	/nfs/dbraw/zinc/69/45/82/561694582.db2.gz	NDXFLHPUUKVXLQ-UHFFFAOYSA-N	-2	3	500.539	3.973	10	0	in-man	KHAEHL
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C	ZINC000004654782	560199181	/nfs/dbraw/zinc/19/91/81/560199181.db2.gz	FLWNVTUDIWPFJL-ZJTSJXPUSA-N	-2	3	590.025	3.869	10	0	in-vitro	KHAEHL
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	ZINC000004654785	560199178	/nfs/dbraw/zinc/19/91/78/560199178.db2.gz	UZHGFJZFJRMSOS-NANZAVOOSA-N	-2	3	569.607	3.524	10	0	in-vitro	KHAEHL
CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1	ZINC000039193938	562072881	/nfs/dbraw/zinc/07/28/81/562072881.db2.gz	GYETWAWIKBOMPE-OAQYLSRUSA-N	-2	3	510.634	3.802	10	0	in-vitro	KHAEHL
COC(=O)C[C@@H]1Cc2cc3cc(OC)c(-c4c([O-])c5c(cc6c(c5O)C(=O)O[C@H](CC(=O)OC)C6)cc4OC)c([O-])c3c(O)c2C(=O)O1	ZINC000072169815	562730275	/nfs/dbraw/zinc/73/02/75/562730275.db2.gz	KPSSJZWNGXQOMD-ROUUACIJSA-N	-2	3	662.600	3.789	10	0		KHAEHL
COC(=O)C[C@H]1Cc2cc3cc(OC)c(-c4c([O-])c5c(cc6c(c5O)C(=O)O[C@@H](CC(=O)OC)C6)cc4OC)c([O-])c3c(O)c2C(=O)O1	ZINC000072169817	562730286	/nfs/dbraw/zinc/73/02/86/562730286.db2.gz	KPSSJZWNGXQOMD-QZTJIDSGSA-N	-2	3	662.600	3.789	10	0		KHAEHL
CO[C@H]1[C@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	ZINC000072693277	553652029	/nfs/dbraw/zinc/65/20/29/553652029.db2.gz	YJQPYGGHQPGBLI-NRCOOORZSA-N	-2	3	612.632	3.627	10	0		KHAEHL
CCCC[C@@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@H](c2ccccc2)N1	ZINC000168043656	571552938	/nfs/dbraw/zinc/55/29/38/571552938.db2.gz	CZGVOBIGEBDYTP-NSOVKSMOSA-N	-2	3	546.686	3.908	10	0		KHAEHL
O=S(=O)([N-]CC[N-]S(=O)(=O)c1cc(Br)ccc1Br)c1cc(Br)ccc1Br	ZINC000226855520	572143988	/nfs/dbraw/zinc/14/39/88/572143988.db2.gz	KGYJGXPCGKUIQF-UHFFFAOYSA-N	-2	3	656.010	3.993	10	0		KHAEHL