smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1[O-]	ZINC000009296616	555073472	/nfs/dbraw/zinc/07/34/72/555073472.db2.gz	LMNXQDKRQCXSLB-XBXARRHUSA-N	-2	1	497.186	3.602	50	10		JHCAML
O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc([O-])c2oc(-c3ccc(O)c(O)c3)cc21	ZINC000014690026	527615738	/nfs/dbraw/zinc/61/57/38/527615738.db2.gz	GCJWPRRNLSHTRY-VURDRKPISA-N	-2	1	492.436	3.880	50	10	biogenic,in-vitro	JHCAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(F)cc3)CC2)cc1	ZINC000032961931	556580005	/nfs/dbraw/zinc/58/00/05/556580005.db2.gz	IOQLBUSWHSSAMI-UHFFFAOYSA-N	-2	1	485.537	3.660	50	10		JHCAML
CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000016267269	520623053	/nfs/dbraw/zinc/62/30/53/520623053.db2.gz	XNMIFKASPNRNPB-UHFFFAOYSA-N	-2	1	489.278	3.715	50	10		JHCAML
CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000016267269	520623062	/nfs/dbraw/zinc/62/30/62/520623062.db2.gz	XNMIFKASPNRNPB-UHFFFAOYSA-N	-2	1	489.278	3.715	50	10		JHCAML
O=C([O-])c1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096116227	569735312	/nfs/dbraw/zinc/73/53/12/569735312.db2.gz	COKHQSBELXEBTA-CQSZACIVSA-N	-2	1	460.394	3.716	50	10	biogenic	JHCAML
Nc1cc([N+](=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc(Cl)c3[O-])c(O)c12	ZINC000257347667	570152164	/nfs/dbraw/zinc/15/21/64/570152164.db2.gz	PDMUIYTZNPZMRN-UHFFFAOYSA-N	-2	1	483.802	3.965	50	10		JHCAML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cc(Cl)ccc1O	ZINC000242543483	570053890	/nfs/dbraw/zinc/05/38/90/570053890.db2.gz	KBLPVLOHGYMDQP-UHFFFAOYSA-N	-3	1	474.856	3.519	50	10		JHCAML
COc1ccc(S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc(C)c2[O-])cc1	ZINC000002503804	554229994	/nfs/dbraw/zinc/22/99/94/554229994.db2.gz	ZTSAVCSSYUWTKM-UHFFFAOYSA-N	-2	1	467.952	3.996	50	10		JHCAML
Cc1ccc(N2[N-]C(=O)/C(=C/c3cc(Br)cc(Br)c3[O-])C2=O)cc1	ZINC000033621975	524987208	/nfs/dbraw/zinc/98/72/08/524987208.db2.gz	HKURAPFPLKYXMV-QPEQYQDCSA-N	-2	1	452.102	3.687	50	10		JHCAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccc(C)c3)CC2)cc1	ZINC000032961943	569602557	/nfs/dbraw/zinc/60/25/57/569602557.db2.gz	ASPWZHWGDQNXPU-UHFFFAOYSA-N	-2	1	481.574	3.829	50	10		JHCAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccccc3C)CC2)cc1	ZINC000032961942	569602575	/nfs/dbraw/zinc/60/25/75/569602575.db2.gz	PYXWJBSJYJSUML-UHFFFAOYSA-N	-2	1	481.574	3.829	50	10		JHCAML
Cc1ccc(N2[N-]C(=O)/C(=C\c3cc(Br)cc(Br)c3[O-])C2=O)cc1	ZINC000003136514	194230544	/nfs/dbraw/zinc/23/05/44/194230544.db2.gz	HKURAPFPLKYXMV-NTUHNPAUSA-N	-2	1	452.102	3.687	50	10		JHCAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000032961934	569602561	/nfs/dbraw/zinc/60/25/61/569602561.db2.gz	PCPUJUNLYUGLAK-UHFFFAOYSA-N	-2	1	481.574	3.829	50	10		JHCAML
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(Br)c(Br)c1[O-]	ZINC000013914113	555646112	/nfs/dbraw/zinc/64/61/12/555646112.db2.gz	ZWFIMXWOBSEVGL-YRNVUSSQSA-N	-2	1	496.111	3.592	50	10		JHCAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccccc3)CC2)cc1	ZINC000032961933	569602549	/nfs/dbraw/zinc/60/25/49/569602549.db2.gz	GMDLYCFMFPRVFF-UHFFFAOYSA-N	-2	1	467.547	3.521	50	10		JHCAML
O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)NC2=S)c1	ZINC000009933355	195025286	/nfs/dbraw/zinc/02/52/86/195025286.db2.gz	XSXIBVMWMUCLGT-MHWRWJLKSA-N	-2	1	496.884	3.828	50	10		JHCAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccc(F)c3)CC2)cc1	ZINC000032961941	569602569	/nfs/dbraw/zinc/60/25/69/569602569.db2.gz	KXEMBHOWTTTXSG-UHFFFAOYSA-N	-2	1	485.537	3.660	50	10		JHCAML
O=C([O-])c1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096116226	569735183	/nfs/dbraw/zinc/73/51/83/569735183.db2.gz	COKHQSBELXEBTA-AWEZNQCLSA-N	-2	1	460.394	3.716	50	10	biogenic	JHCAML
CCOc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000020030343	555605567	/nfs/dbraw/zinc/60/55/67/555605567.db2.gz	OOGLVSRWFVQNEC-UHFFFAOYSA-N	-2	1	460.895	3.771	50	10		JHCAML
CCOc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000020030343	555605569	/nfs/dbraw/zinc/60/55/69/555605569.db2.gz	OOGLVSRWFVQNEC-UHFFFAOYSA-N	-2	1	460.895	3.771	50	10		JHCAML
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000020030343	555605571	/nfs/dbraw/zinc/60/55/71/555605571.db2.gz	OOGLVSRWFVQNEC-UHFFFAOYSA-N	-2	1	460.895	3.771	50	10		JHCAML
COc1cc(S(=O)(=O)[O-])c(C)cc1NN=C1C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	ZINC000100048689	569751949	/nfs/dbraw/zinc/75/19/49/569751949.db2.gz	UQWIHFJXDRNUDP-FMQUCBEESA-N	-2	1	452.466	3.771	50	10	endogenous,in-man	JHCAML
O=C1c2ccccc2C(=O)c2c(O)c([O-])c(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)cc21	ZINC000072194202	569700124	/nfs/dbraw/zinc/70/01/24/569700124.db2.gz	XKVNBCMGEUDKNP-UHFFFAOYSA-N	-2	1	463.389	3.693	50	10		JHCAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	ZINC000032961932	556580012	/nfs/dbraw/zinc/58/00/12/556580012.db2.gz	VHVFVILYKSRSQJ-UHFFFAOYSA-N	-2	1	497.573	3.529	50	10		JHCAML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cc(Cl)ccc1O	ZINC000004261852	194386795	/nfs/dbraw/zinc/38/67/95/194386795.db2.gz	KBLPVLOHGYMDQP-VHEBQXMUSA-N	-3	1	474.856	3.519	50	10		JHCAML