smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(O)c2c(c1)C(=O)c1c([O-])c3c(cc1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@@H](C)C(=O)[O-])c([O-])c1-3	ZINC000004097265	560194498	/nfs/dbraw/zinc/19/44/98/560194498.db2.gz	MXDWXJYFRRURMW-LBULQGQXSA-N	-3	3	549.488	1.846	10	10	in-vitro	KDCEHL
COc1cc([O-])c2c(c1)C(=O)c1c([O-])c3c(cc1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@@H](C)C(=O)[O-])c([O-])c1-3	ZINC000004097265	560194497	/nfs/dbraw/zinc/19/44/97/560194497.db2.gz	MXDWXJYFRRURMW-LBULQGQXSA-N	-4	3	549.488	1.846	10	10	in-vitro	KDCEHL
COc1cc(O)c2c(c1)C(=O)c1c([O-])c3c(cc1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@H](C)C(=O)[O-])c([O-])c1-3	ZINC000004097266	560194487	/nfs/dbraw/zinc/19/44/87/560194487.db2.gz	MXDWXJYFRRURMW-ILWJZNQRSA-N	-3	3	549.488	1.846	10	10	in-vitro	KDCEHL
COc1cc([O-])c2c(c1)C(=O)c1c([O-])c3c(cc1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@H](C)C(=O)[O-])c([O-])c1-3	ZINC000004097266	560194485	/nfs/dbraw/zinc/19/44/85/560194485.db2.gz	MXDWXJYFRRURMW-ILWJZNQRSA-N	-4	3	549.488	1.846	10	10	in-vitro	KDCEHL
COc1cc([O-])c2c(c1)C(=O)c1c(O)c3c(c(OC)c1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@@H](C)C(=O)[O-])c([O-])c1-3	ZINC000004097273	560194596	/nfs/dbraw/zinc/19/45/96/560194596.db2.gz	GRWBRZRHHYOYGA-LCKWIEKFSA-N	-3	3	579.514	1.855	10	10	in-vitro	KDCEHL
COc1cc([O-])c2c(c1)C(=O)c1c(O)c3c(c(OC)c1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@H](C)C(=O)[O-])c([O-])c1-3	ZINC000004097274	560194590	/nfs/dbraw/zinc/19/45/90/560194590.db2.gz	GRWBRZRHHYOYGA-BUBWQFJDSA-N	-3	3	579.514	1.855	10	10	in-vitro	KDCEHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	ZINC000028570684	553842811	/nfs/dbraw/zinc/84/28/11/553842811.db2.gz	VOASREXNXKOKBP-HWJSKKJZSA-N	-2	3	623.533	1.749	10	10	in-vitro	KDCEHL
CC(=O)NCCc1ccc([O-])c(-c2c([O-])c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)[O-])c2C(=O)[O-])C3=O)c1	ZINC000061389537	562702864	/nfs/dbraw/zinc/70/28/64/562702864.db2.gz	IHLWXZNPOVMUFQ-UHFFFAOYSA-N	-4	3	537.433	1.732	10	10	biogenic,in-vitro	KDCEHL
Cc1nc(N=Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(CCP(=O)([O-])[O-])c(C=O)c1[O-]	ZINC000098052502	554175788	/nfs/dbraw/zinc/17/57/88/554175788.db2.gz	OBOGPAAMELCERR-ISLYRVAYSA-N	-5	3	509.411	1.537	10	10	in-vitro	KDCEHL