smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc(N2C(=O)C(=CNc3cc(NC(C)=O)cc(C(=O)[O-])c3)C(=O)[N-]C2=S)cc1	ZINC000009471645	555254980	/nfs/dbraw/zinc/25/49/80/555254980.db2.gz	SQHRMIDYGVAWQZ-WQRHYEAKSA-N	-2	0	468.491	2.486	50	10		JECARL
O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000016974764	556193593	/nfs/dbraw/zinc/19/35/93/556193593.db2.gz	BJKUTXRWWBOIDU-GHXNOFRVSA-N	-2	0	451.176	2.366	50	10		JECARL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000096617453	569742788	/nfs/dbraw/zinc/74/27/88/569742788.db2.gz	LBRIGZZUTRZKDL-SDQBBNPISA-N	-2	0	481.202	2.375	50	10		JECARL
O=C([O-])CN1C(=O)/C(=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)c2ccccc21	ZINC000001811469	194144971	/nfs/dbraw/zinc/14/49/71/194144971.db2.gz	QGLHZICYIJSLGU-DVEDPGPFSA-N	-2	0	468.512	2.385	50	10		JECARL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	ZINC000002451237	554218547	/nfs/dbraw/zinc/21/85/47/554218547.db2.gz	HABIBCXBVWETKD-ASGQQMQCSA-N	-2	0	471.310	2.291	50	10		JECARL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000100048501	569751943	/nfs/dbraw/zinc/75/19/43/569751943.db2.gz	KPIQXPLWZCDIHI-ISLYRVAYSA-N	-4	0	468.425	2.185	50	10	endogenous,world	JECARL
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409066390	570116518	/nfs/dbraw/zinc/11/65/18/570116518.db2.gz	ALLOHYGHPQUOET-UHFFFAOYSA-N	-2	0	475.251	2.484	50	10		JECARL
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(F)c4)C3=O)o2)cc1	ZINC000012463347	519679155	/nfs/dbraw/zinc/67/91/55/519679155.db2.gz	YQOOEIGNTWBZJY-UNOMPAQXSA-N	-2	0	469.450	2.372	50	10		JECARL
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)s1	ZINC000103877279	569838705	/nfs/dbraw/zinc/83/87/05/569838705.db2.gz	JUEHSVKZYVNCMJ-FOWTUZBSSA-N	-2	0	498.546	2.480	50	10		JECARL
O=C([O-])CCCN1C(=O)/C(=C2/SC(=S)N(CC(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000095470854	527584889	/nfs/dbraw/zinc/58/48/89/527584889.db2.gz	HUAJVZNNWAIPHZ-BUHFOSPRSA-N	-2	0	485.337	2.317	50	10		JECARL
O=C([O-])CN1C(=O)/C(=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)c2ccccc21	ZINC000001811473	194144837	/nfs/dbraw/zinc/14/48/37/194144837.db2.gz	QGLHZICYIJSLGU-BQASMSSTSA-N	-2	0	468.512	2.385	50	10		JECARL
O=C([O-])CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)[O-])c3ccc(Br)cc32)SC1=S	ZINC000002302077	554140056	/nfs/dbraw/zinc/14/00/56/554140056.db2.gz	ZQBWQDOEIBAZOP-YPKPFQOOSA-N	-2	0	485.337	2.317	50	10		JECARL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)n1	ZINC000013590368	555524860	/nfs/dbraw/zinc/52/48/60/555524860.db2.gz	OZAFUTKFCAYQKJ-UYRXBGFRSA-N	-2	0	492.517	2.473	50	10		JECARL
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(F)cc4)C3=O)o2)cc1	ZINC000027570547	556298139	/nfs/dbraw/zinc/29/81/39/556298139.db2.gz	MXHKFFUQNASUAN-UNOMPAQXSA-N	-2	0	469.450	2.372	50	10		JECARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000009259816	521963775	/nfs/dbraw/zinc/96/37/75/521963775.db2.gz	KNJIISQSCKRPMN-UUILKARUSA-N	-2	0	474.809	2.207	50	10		JECARL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000032669157	556467598	/nfs/dbraw/zinc/46/75/98/556467598.db2.gz	YMSLEMXVOLZCLB-OQLLNIDSSA-N	-2	0	454.391	2.452	50	10		JECARL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	ZINC000002451240	554218571	/nfs/dbraw/zinc/21/85/71/554218571.db2.gz	HABIBCXBVWETKD-NPAAXYOMSA-N	-2	0	471.310	2.291	50	10		JECARL
CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000009310875	555086949	/nfs/dbraw/zinc/08/69/49/555086949.db2.gz	PRRMVKBOOKJVGR-YBEGLDIGSA-N	-2	0	456.476	2.389	50	10		JECARL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)n1	ZINC000101350196	569793982	/nfs/dbraw/zinc/79/39/82/569793982.db2.gz	OZAFUTKFCAYQKJ-CPNJWEJPSA-N	-2	0	492.517	2.473	50	10		JECARL
O=C([O-])CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)[O-])c3ccc(Br)cc32)SC1=S	ZINC000002302076	554140055	/nfs/dbraw/zinc/14/00/55/554140055.db2.gz	ZQBWQDOEIBAZOP-BUHFOSPRSA-N	-2	0	485.337	2.317	50	10		JECARL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000022239142	555894802	/nfs/dbraw/zinc/89/48/02/555894802.db2.gz	CQKUJUDVAYQWFM-RIYZIHGNSA-N	-2	0	455.379	2.152	50	10		JECARL
O=C([N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc3nonc32)cc1)c1ccccc1	ZINC000018198393	556305266	/nfs/dbraw/zinc/30/52/66/556305266.db2.gz	YBXUOLCKFWGGFH-UHFFFAOYSA-N	-2	0	458.477	2.142	50	10		JECARL
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)s1	ZINC000008424757	554579793	/nfs/dbraw/zinc/57/97/93/554579793.db2.gz	JUEHSVKZYVNCMJ-VBKFSLOCSA-N	-2	0	498.546	2.480	50	10		JECARL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)c1	ZINC000009234435	555007918	/nfs/dbraw/zinc/00/79/18/555007918.db2.gz	PYQRCIBIGBDBFI-LICLKQGHSA-N	-2	0	486.458	2.238	50	10		JECARL
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCC3(CC(=O)[O-])CCCCC3)C2=O)cc1OC	ZINC000101441788	569797670	/nfs/dbraw/zinc/79/76/70/569797670.db2.gz	XVNFXMVXLIZGIS-VKAVYKQESA-N	-2	0	473.526	2.223	50	10		JECARL