smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCC/C(C)=C/Cc1c(=O)cc2oc3cc([O-])c4c(c3c(O)c-2c1[O-])C=CC(C)(C)O4	ZINC000013310993	560214200	/nfs/dbraw/zinc/21/42/00/560214200.db2.gz	VXBRNANXWNQRCY-CXUHLZMHSA-N	-2	0	462.542	6.482	1	5	biogenic,in-vitro	JKBFRL
O=c1c2ccccc2c2ccccc2c([O-])c1Sc1c([O-])c2ccccc2c2ccccc2c1=O	ZINC000001619539	562921652	/nfs/dbraw/zinc/92/16/52/562921652.db2.gz	LLNGOGFIWWJSKT-UHFFFAOYSA-N	-2	0	474.537	6.582	1	5		JKBFRL
O=C([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1C(=O)[O-]	ZINC000013580652	562975728	/nfs/dbraw/zinc/97/57/28/562975728.db2.gz	QTYNBBFOPMKRDO-UHFFFAOYSA-N	-2	0	490.346	5.055	1	5		JKBFRL
CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c([O-])c4c(c3c(O)c-2c1[O-])C=CC(C)(C)O4	ZINC000014768735	563006354	/nfs/dbraw/zinc/00/63/54/563006354.db2.gz	ADFJMFQSYNRLEH-UHFFFAOYSA-N	-2	0	462.542	6.265	1	5	biogenic,in-vitro	JKBFRL
CN(C)c1ccc2c(c1)oc1c3ccc(=O)cc3c(F)cc1c2-c1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000026735046	563034346	/nfs/dbraw/zinc/03/43/46/563034346.db2.gz	HJOQBXHBGYTNDW-UHFFFAOYSA-N	-2	0	471.440	5.368	1	5		JKBFRL
O=C([O-])c1ccc(Oc2cc3ccccc3cc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1C(=O)[O-]	ZINC000013587595	562977181	/nfs/dbraw/zinc/97/71/81/562977181.db2.gz	JBBXVIDGJVLZDU-UHFFFAOYSA-N	-2	0	472.409	5.189	1	5		JKBFRL
CC(C)=CCc1c([O-])c2c(c3c([O-])c4c(=O)c5c(cc-4oc13)OC(C)(C)C=C5)C=CC(C)(C)O2	ZINC000014768737	571723349	/nfs/dbraw/zinc/72/33/49/571723349.db2.gz	NKTLGMPGRFCLNF-UHFFFAOYSA-N	-2	0	460.526	6.235	1	5	endogenous,in-man	JKBFRL
CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c([O-])c4c(c3c(O)c-2c1[O-])C[C@@H](O)C(C)(C)O4	ZINC000043079927	563166978	/nfs/dbraw/zinc/16/69/78/563166978.db2.gz	FSQCKCTZUMXJGJ-HXUWFJFHSA-N	-2	0	480.557	5.155	1	5		JKBFRL
O=C([O-])/C=C/c1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(/C=C/C(=O)[O-])c2)c1	ZINC000072107484	569699512	/nfs/dbraw/zinc/69/95/12/569699512.db2.gz	AFHNXMQGGNTBDO-MKICQXMISA-N	-2	0	497.467	5.221	1	5		JKBFRL
CN(C)c1ccc2c(c1)oc1c3ccc(=O)c(F)c3ccc1c2-c1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000026742522	563034736	/nfs/dbraw/zinc/03/47/36/563034736.db2.gz	XZUAZUGBYYUEAV-UHFFFAOYSA-N	-2	0	471.440	5.368	1	5		JKBFRL
O=C([O-])Cc1csc(-c2nc3cc4ccccc4cc3nc2-c2cc(CC(=O)[O-])cs2)c1	ZINC000028473923	563065692	/nfs/dbraw/zinc/06/56/92/563065692.db2.gz	CLRJDJZNLICLJW-UHFFFAOYSA-N	-2	0	460.536	5.494	1	5		JKBFRL
O=C([O-])CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)[O-])s2)s1	ZINC000028473384	563065700	/nfs/dbraw/zinc/06/57/00/563065700.db2.gz	YXYLSGIDXPMVNW-UHFFFAOYSA-N	-2	0	488.590	6.274	1	5		JKBFRL
CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c([O-])c4c(c3c(O)c-2c1[O-])C[C@H](O)C(C)(C)O4	ZINC000043079930	563166972	/nfs/dbraw/zinc/16/69/72/563166972.db2.gz	FSQCKCTZUMXJGJ-FQEVSTJZSA-N	-2	0	480.557	5.155	1	5		JKBFRL
Cc1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2-c2cccc([N+](=O)[O-])c2)c([S-])cc1Cl	ZINC000001663290	562923150	/nfs/dbraw/zinc/92/31/50/562923150.db2.gz	NLFDRVQQKIFDQW-UHFFFAOYSA-N	-2	0	486.962	5.256	1	5		JKBFRL
CN(C)c1ccc2c(c1)oc1c3ccc(=O)cc3ccc1c2-c1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000026742288	563034726	/nfs/dbraw/zinc/03/47/26/563034726.db2.gz	BZKKKCMJNZKKST-UHFFFAOYSA-N	-2	0	453.450	5.229	1	5		JKBFRL
COc1c([O-])c(CC=C(C)C)c2oc3cc(O)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000014763945	563006360	/nfs/dbraw/zinc/00/63/60/563006360.db2.gz	CYZRCBIQIBAFCQ-UHFFFAOYSA-N	-2	0	478.585	6.598	1	5		JKBFRL
CC(C)=CCC/C(C)=C\Cc1c(=O)cc2oc3cc([O-])c4c(c3c(O)c-2c1[O-])C=CC(C)(C)O4	ZINC000095485928	560061928	/nfs/dbraw/zinc/06/19/28/560061928.db2.gz	VXBRNANXWNQRCY-SXGWCWSVSA-N	-2	0	462.542	6.482	1	5	biogenic,in-vitro	JKBFRL
O=S(=O)([O-])Oc1c2ccccc2c2ccc3c(OS(=O)(=O)[O-])c4ccccc4c4ccc1c2c43	ZINC000004551892	562933517	/nfs/dbraw/zinc/93/35/17/562933517.db2.gz	QIVXQJHLRHKUSL-UHFFFAOYSA-N	-2	0	494.502	5.254	1	5		JKBFRL
O=C([O-])Cc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CC(=O)[O-])s2)s1	ZINC000028474048	563065701	/nfs/dbraw/zinc/06/57/01/563065701.db2.gz	JKZIETFCILCHEP-UHFFFAOYSA-N	-2	0	460.536	5.494	1	5		JKBFRL