smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1cc(C(C)=O)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)[O-])ccc3oc2c1CCC(=O)[O-]	ZINC000003932622	561687952	/nfs/dbraw/zinc/68/79/52/561687952.db2.gz	HGMXXGVRUCAMMK-UHFFFAOYSA-N	-2	0	548.544	4.980	1	5	in-vivo	KJBFRL
O=C([O-])c1ccc(Oc2ccc(Br)cc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1C(=O)[O-]	ZINC000013580650	561720066	/nfs/dbraw/zinc/72/00/66/561720066.db2.gz	OAZBMVAPRVXFSM-UHFFFAOYSA-N	-2	0	501.245	4.798	1	5		KJBFRL
CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nnn[n-]2)c2cc(C(=O)[O-])ccc2n1	ZINC000013742166	561726203	/nfs/dbraw/zinc/72/62/03/561726203.db2.gz	XBDRFPZAQGCRSX-UHFFFAOYSA-N	-2	0	503.518	4.921	1	5		KJBFRL
O=C([O-])CSc1c(F)c(F)c(C(=O)[O-])c(-c2c3cc(F)c([O-])cc3oc3cc(=O)c(F)cc2-3)c1F	ZINC000026817682	561820483	/nfs/dbraw/zinc/82/04/83/561820483.db2.gz	AWZJFZMWSUBJAJ-UHFFFAOYSA-N	-3	0	512.364	4.841	1	5	in-vitro	KJBFRL
CCc1cc2c([O-])c([N+](=O)[O-])c(=O)oc2cc1OCCCCCOc1cc2oc(=O)c([N+](=O)[O-])c([O-])c2cc1CC	ZINC000049605305	562665704	/nfs/dbraw/zinc/66/57/04/562665704.db2.gz	QEEQVZBAYVOZLQ-UHFFFAOYSA-N	-2	0	570.507	4.880	1	5		KJBFRL
COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)[O-])cc3[N+](=O)[O-])C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000053296486	562697362	/nfs/dbraw/zinc/69/73/62/562697362.db2.gz	ZEALMTFPVJJJCI-KSEXSDGBSA-N	-2	0	564.528	4.815	1	5		KJBFRL
Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(C)c5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-]	ZINC000085551973	574048963	/nfs/dbraw/zinc/04/89/63/574048963.db2.gz	AFHLWIUSJBEMJE-UHFFFAOYSA-N	-6	0	742.738	4.810	1	5	endogenous,in-man	KJBFRL
Cc1c2cc3[nH]c(cc4nc(cc5nc(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5CC(=O)[O-])c(CCC(=O)[O-])c4CC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000085551983	574048953	/nfs/dbraw/zinc/04/89/53/574048953.db2.gz	VQFYONCZECTVOH-UHFFFAOYSA-N	-6	0	742.738	4.810	1	5	endogenous,in-man	KJBFRL
COC(=O)CN1CCOCCOCCOCCOc2cc(NC(=O)c3ccc(-c4c5cc(F)c([O-])cc5oc5cc(=O)c(F)cc4-5)c(C(=O)[O-])c3)ccc21	ZINC000095612407	562785472	/nfs/dbraw/zinc/78/54/72/562785472.db2.gz	BOFIQWMUFVFCOH-UHFFFAOYSA-N	-2	0	748.688	4.921	1	5		KJBFRL
O=C([O-])c1cc(C(=O)NCc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)ccc1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000095614794	562786892	/nfs/dbraw/zinc/78/68/92/562786892.db2.gz	MXLGDEIOPDBGJB-RZJQWKCISA-N	-2	0	752.172	4.658	1	5		KJBFRL
CN(Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(=O)c1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000095614898	562786927	/nfs/dbraw/zinc/78/69/27/562786927.db2.gz	TVDFDPBBFUNWCA-PIOUWGHTSA-N	-2	0	766.199	5.000	1	5		KJBFRL
O=S(=O)([O-])c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1ccccc15)c1cc(S(=O)(=O)[O-])ccc14)-c1cc(S(=O)(=O)[O-])ccc1-3	ZINC000096905099	562798498	/nfs/dbraw/zinc/79/84/98/562798498.db2.gz	BPRBTAVBJPYVGR-UHFFFAOYSA-N	-3	0	754.744	4.609	1	5		KJBFRL
COc1c(OCC(=O)[O-])cc2oc3cc(OCC(=O)[O-])c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000148379243	562841204	/nfs/dbraw/zinc/84/12/04/562841204.db2.gz	AELWFBGJCYPFTA-UHFFFAOYSA-N	-2	0	526.538	4.605	1	5		KJBFRL
NS(=O)(=O)c1ccc(OCCCCNC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1	ZINC000299827270	562884088	/nfs/dbraw/zinc/88/40/88/562884088.db2.gz	GBKWJKOEXMBMQD-UHFFFAOYSA-N	-2	0	633.704	4.762	1	5		KJBFRL