smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc([C@H]2CC(c3cccc([O-])c3)=Nc3ccccc3S2)cc1	ZINC000040428954	205064974	/nfs/dbraw/zinc/06/49/74/205064974.db2.gz	PMHZGFHYSMOEOV-OAQYLSRUSA-N	-1	3	376.437	5.658	1	5		GKBFHM
CC(C)=CCOc1c(C)c(=O)c2c([O-])c3ccccc3oc-2c1CC=C(C)C	ZINC000028650384	207346299	/nfs/dbraw/zinc/34/62/99/207346299.db2.gz	NVTVJUZUZHMOHG-UHFFFAOYSA-N	-1	3	378.468	5.814	1	5		GKBFHM
CC(C)=CCOc1c(C)c([O-])c2c(=O)c3ccccc3oc2c1CC=C(C)C	ZINC000028650384	207346302	/nfs/dbraw/zinc/34/63/02/207346302.db2.gz	NVTVJUZUZHMOHG-UHFFFAOYSA-N	-1	3	378.468	5.814	1	5		GKBFHM
CC(C)=CCC[C@]1(C)C=Cc2c(cc([O-])c3oc4cccc(O)c4c(=O)c23)O1	ZINC000015258143	206262182	/nfs/dbraw/zinc/26/21/82/206262182.db2.gz	DZEKDJJYJJYEFB-HSZRJFAPSA-N	-1	3	378.424	5.268	1	5		GKBFHM
O=c1c2ccccc2n(Cc2ccccc2)c2ccc(Cc3ccccc3)c([O-])c12	ZINC000064560293	222073876	/nfs/dbraw/zinc/07/38/76/222073876.db2.gz	GKEKOHHEAVFVSX-UHFFFAOYSA-N	-1	3	391.470	5.499	1	5		GKBFHM
CC(C)=CCc1c([O-])cc(O)c2c(=O)c3c(ccc(O)c3CC=C(C)C)oc12	ZINC000013108135	560213584	/nfs/dbraw/zinc/21/35/84/560213584.db2.gz	VGCAJFOJSSFOSL-UHFFFAOYSA-N	-1	3	380.440	5.080	3	5	biogenic,in-vitro	GKBFHM
CC(C)=CCc1c(O)ccc2oc3c(CC=C(C)C)c(=O)cc(O)c-3c([O-])c21	ZINC000013108135	560213585	/nfs/dbraw/zinc/21/35/85/560213585.db2.gz	VGCAJFOJSSFOSL-UHFFFAOYSA-N	-1	3	380.440	5.080	3	5	biogenic,in-vitro	GKBFHM
COc1ccc2oc3cc4c(c(=O)c-3c([O-])c2c1CC=C(C)C)C=CC(C)(C)O4	ZINC000005567794	204139994	/nfs/dbraw/zinc/13/99/94/204139994.db2.gz	PLKQPRRVFTZBAE-UHFFFAOYSA-N	-1	3	392.451	5.353	1	5	endogenous,in-man	GKBFHM
COc1ccc2oc3cc4c(c([O-])c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4	ZINC000005567794	204139996	/nfs/dbraw/zinc/13/99/96/204139996.db2.gz	PLKQPRRVFTZBAE-UHFFFAOYSA-N	-1	3	392.451	5.353	1	5	endogenous,in-man	GKBFHM
CC(C)=CCc1c(O)ccc2oc3cc4c(c(=O)c-3c([O-])c21)C=CC(C)(C)O4	ZINC000013382494	571700204	/nfs/dbraw/zinc/70/02/04/571700204.db2.gz	SDKLJUCURHMDBQ-UHFFFAOYSA-N	-1	3	378.424	5.050	1	5	endogenous,in-man	GKBFHM
CC(C)=CCc1c(O)ccc2oc3cc4c(c([O-])c3c(=O)c21)C=CC(C)(C)O4	ZINC000013382494	571700206	/nfs/dbraw/zinc/70/02/06/571700206.db2.gz	SDKLJUCURHMDBQ-UHFFFAOYSA-N	-1	3	378.424	5.050	1	5	endogenous,in-man	GKBFHM
CC(C)=CCc1c2c(c(=O)c3c([O-])c4cc(O)ccc4oc1-3)C=CC(C)(C)O2	ZINC000014768882	291144913	/nfs/dbraw/zinc/14/49/13/291144913.db2.gz	BFPCRQCNDMJVOT-UHFFFAOYSA-N	-1	3	378.424	5.050	1	5	biogenic,in-vitro	GKBFHM
CC(C)=CCc1c2c(c([O-])c3c(=O)c4cc(O)ccc4oc13)C=CC(C)(C)O2	ZINC000014768882	291144914	/nfs/dbraw/zinc/14/49/14/291144914.db2.gz	BFPCRQCNDMJVOT-UHFFFAOYSA-N	-1	3	378.424	5.050	1	5	biogenic,in-vitro	GKBFHM
CC(C)=CCc1c(=O)c2c([O-])c3ccccc3n(C)c-2c2c1OC(C)(C)C=C2	ZINC000014697186	203794265	/nfs/dbraw/zinc/79/42/65/203794265.db2.gz	OPRNQHJZMXYHPD-UHFFFAOYSA-N	-1	3	375.468	5.090	1	5		GKBFHM
CC(C)=CCc1c([O-])c2c(=O)c3ccccc3n(C)c2c2c1OC(C)(C)C=C2	ZINC000014697186	203794269	/nfs/dbraw/zinc/79/42/69/203794269.db2.gz	OPRNQHJZMXYHPD-UHFFFAOYSA-N	-1	3	375.468	5.090	1	5		GKBFHM
CC(C)=CCOc1ccc2c([O-])c3c(=O)cc(OCC=C(C)C)cc-3oc2c1	ZINC000084653639	208096113	/nfs/dbraw/zinc/09/61/13/208096113.db2.gz	HFYMLVZILBYEFI-UHFFFAOYSA-N	-1	3	380.440	5.342	1	5		GKBFHM
CC(C)=CCOc1ccc2c(c1)oc1cc(OCC=C(C)C)cc([O-])c1c2=O	ZINC000084653639	208096119	/nfs/dbraw/zinc/09/61/19/208096119.db2.gz	HFYMLVZILBYEFI-UHFFFAOYSA-N	-1	3	380.440	5.342	1	5		GKBFHM
COc1c(CC=C(C)C)c(=O)c2c([O-])c3cccc(O)c3[nH]c-2c1CC=C(C)C	ZINC000014780664	291149414	/nfs/dbraw/zinc/14/94/14/291149414.db2.gz	WMXNOZZYTNVDSC-UHFFFAOYSA-N	-1	3	393.483	5.119	1	5	biogenic,in-vitro	GKBFHM
COc1c(CC=C(C)C)c([O-])c2c(=O)c3cccc(O)c3[nH]c2c1CC=C(C)C	ZINC000014780664	291149418	/nfs/dbraw/zinc/14/94/18/291149418.db2.gz	WMXNOZZYTNVDSC-UHFFFAOYSA-N	-1	3	393.483	5.119	1	5	biogenic,in-vitro	GKBFHM
CC(C)(C)c1cc(Cl)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1[O-]	ZINC000045195262	205092665	/nfs/dbraw/zinc/09/26/65/205092665.db2.gz	OZBLFTDXAUQYOC-UHFFFAOYSA-N	-1	3	383.231	5.157	1	5		GKBFHM
CC(C)=CCC[C@@]1(C)C=Cc2c(cc([O-])c3oc4cccc(O)c4c(=O)c23)O1	ZINC000015258147	207050352	/nfs/dbraw/zinc/05/03/52/207050352.db2.gz	DZEKDJJYJJYEFB-QHCPKHFHSA-N	-1	3	378.424	5.268	1	5		GKBFHM
CC(C)c1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1[N-]2	ZINC000064540729	222072106	/nfs/dbraw/zinc/07/21/06/222072106.db2.gz	LTBGJBWIVOIOBU-UHFFFAOYSA-N	-1	3	381.823	5.321	1	5		GKBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCCC3	ZINC000014945573	210131158	/nfs/dbraw/zinc/13/11/58/210131158.db2.gz	UQRXMJGMOCZYJK-UHFFFAOYSA-N	-1	3	393.446	5.039	1	5		GKBFHM
CC1(C)C=Cc2c(ccc3oc4cc5c(c(=O)c-4c([O-])c32)C=CC(C)(C)O5)O1	ZINC000005847918	209189714	/nfs/dbraw/zinc/18/97/14/209189714.db2.gz	CGUOCNBOCVGVNB-UHFFFAOYSA-N	-1	3	376.408	5.020	1	5		GKBFHM
CC1(C)C=Cc2c(ccc3oc4cc5c(c([O-])c4c(=O)c32)C=CC(C)(C)O5)O1	ZINC000005847918	209189718	/nfs/dbraw/zinc/18/97/18/209189718.db2.gz	CGUOCNBOCVGVNB-UHFFFAOYSA-N	-1	3	376.408	5.020	1	5		GKBFHM