smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc(N=Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1[O-]	ZINC000003874721	561684299	/nfs/dbraw/zinc/68/42/99/561684299.db2.gz	PNFZSRRRZNXSMF-MSUUIHNZSA-N	-5	1	511.383	1.426	1	10		KDCFML
CCCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000049898555	562692632	/nfs/dbraw/zinc/69/26/32/562692632.db2.gz	FIFTYESPGBURPJ-UBQGWKQOSA-N	-2	1	627.643	1.368	1	10		KDCFML
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000053007438	562696108	/nfs/dbraw/zinc/69/61/08/562696108.db2.gz	XKDMJLUJUJKDAI-QGZVFWFLSA-N	-2	1	615.812	1.444	1	10		KDCFML
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1O	ZINC000053007457	562696061	/nfs/dbraw/zinc/69/60/61/562696061.db2.gz	IXHZPLJXSCDPAS-QGZVFWFLSA-N	-2	1	524.361	1.493	1	10		KDCFML
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1O	ZINC000053014363	562696080	/nfs/dbraw/zinc/69/60/80/562696080.db2.gz	NGGOJXBEPPGLTQ-QGZVFWFLSA-N	-2	1	584.811	1.308	1	10		KDCFML
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Br)cc(Br)c1O	ZINC000058510281	562698380	/nfs/dbraw/zinc/69/83/80/562698380.db2.gz	NFGCCSJOLREWKI-QGZVFWFLSA-N	-2	1	629.262	1.417	1	10		KDCFML
O=C([O-])CC[C@@H](NC(=O)c1cccc(CN(C(=O)C(=O)[O-])c2ccc(C=C3SC(=S)[N-]C3=O)cc2)c1)C(=O)[O-]	ZINC000072108963	562721490	/nfs/dbraw/zinc/72/14/90/562721490.db2.gz	JEXIQMHTNCGNIN-LVSMMTLPSA-N	-4	1	571.589	1.841	1	10		KDCFML
CO[C@H]1[C@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)[O-])c3cc4c(c([O-])c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)O[C@@H](C)[C@H](OC)[C@@]1(C)OC	ZINC000095540434	562755747	/nfs/dbraw/zinc/75/57/47/562755747.db2.gz	HPSWLXWDFWBBLR-YFICQLNDSA-N	-2	1	773.785	1.050	1	10		KDCFML
O=C([O-])c1cc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c1O	ZINC000095547957	562759005	/nfs/dbraw/zinc/75/90/05/562759005.db2.gz	HBIYJBDQQDQJHB-UHFFFAOYSA-N	-5	1	718.674	1.742	1	10		KDCFML
CCCCc1c([O-])n(-c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)n(-c2ccccc2)c1=O	ZINC000299853115	562891064	/nfs/dbraw/zinc/89/10/64/562891064.db2.gz	FZGHZGJYDHOYCK-AKJCXPRYSA-N	-2	1	500.504	1.059	1	10		KDCFML
CCCCc1c([O-])n(-c2ccc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)n(-c2ccccc2)c1=O	ZINC000299853116	562891116	/nfs/dbraw/zinc/89/11/16/562891116.db2.gz	FZGHZGJYDHOYCK-ANJGTKPHSA-N	-2	1	500.504	1.059	1	10		KDCFML
CCCCc1c([O-])n(-c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)n(-c2ccccc2)c1=O	ZINC000299853117	562891094	/nfs/dbraw/zinc/89/10/94/562891094.db2.gz	FZGHZGJYDHOYCK-BVRBPVBBSA-N	-2	1	500.504	1.059	1	10		KDCFML
CCCCc1c([O-])n(-c2ccc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)n(-c2ccccc2)c1=O	ZINC000299853118	562891110	/nfs/dbraw/zinc/89/11/10/562891110.db2.gz	FZGHZGJYDHOYCK-ZLVBRZICSA-N	-2	1	500.504	1.059	1	10		KDCFML