smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1Cc2cccc(c2)Oc2c([O-])cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2[O-]	ZINC000014587000	291603410	/nfs/dbraw/zinc/60/34/10/291603410.db2.gz	CUIZSIJMLPQKRE-UHFFFAOYSA-N	-2	3	454.478	5.912	1	10	biogenic,in-vitro	JKCFHL
CC(C)=CCC/C(C)=C/Cc1c(=O)cc([O-])c2c([O-])c3c(CC=C(C)C)cc([O-])c(O)c3oc1-2	ZINC000014829676	560227126	/nfs/dbraw/zinc/22/71/26/560227126.db2.gz	QAOGQIBMQCOARS-LICLKQGHSA-N	-3	3	464.558	6.513	1	10	biogenic,in-vitro	JKCFHL
O=S(=O)([N-]c1ccc([O-])c(-c2c(O)ccc3ccccc32)c1)c1cc(Cl)ccc1Cl	ZINC000001213187	562919837	/nfs/dbraw/zinc/91/98/37/562919837.db2.gz	KDKVLAFZMJRTEA-UHFFFAOYSA-N	-2	3	460.338	6.026	1	10	in-vitro	JKCFHL
CCCC[C@@H](CC)CNc1ccc(C(=O)c2nc(C(=O)[O-])cc3cc(O)c([O-])cc32)cc1F	ZINC000013490170	562969163	/nfs/dbraw/zinc/96/91/63/562969163.db2.gz	CEEWMBRFNDYWMI-CQSZACIVSA-N	-2	3	454.498	5.343	1	10		JKCFHL
CCCC[C@@H](CC)CNc1ccc(C(=O)c2nc(C(=O)[O-])cc3cc([O-])c(O)cc32)cc1F	ZINC000013490170	562969165	/nfs/dbraw/zinc/96/91/65/562969165.db2.gz	CEEWMBRFNDYWMI-CQSZACIVSA-N	-2	3	454.498	5.343	1	10		JKCFHL
O=C([O-])c1cc2cc(O)c([O-])cc2c(C(=O)c2ccc(Oc3cccc(Cl)c3)c(F)c2)n1	ZINC000013490164	562969172	/nfs/dbraw/zinc/96/91/72/562969172.db2.gz	YMYDSFPBWAVJDI-UHFFFAOYSA-N	-2	3	453.809	5.160	1	10		JKCFHL
O=C([O-])c1cc2cc([O-])c(O)cc2c(C(=O)c2ccc(Oc3cccc(Cl)c3)c(F)c2)n1	ZINC000013490164	562969174	/nfs/dbraw/zinc/96/91/74/562969174.db2.gz	YMYDSFPBWAVJDI-UHFFFAOYSA-N	-2	3	453.809	5.160	1	10		JKCFHL
O=c1c2ccc([O-])cc2oc(-c2ccc([O-])cc2)c1Cc1cccc(-c2ccc(O)c(O)c2)c1	ZINC000040953920	563160344	/nfs/dbraw/zinc/16/03/44/563160344.db2.gz	SGPKRPYZTYSRBC-UHFFFAOYSA-N	-2	3	452.462	5.540	1	10		JKCFHL
O=C([O-])CCSc1cc([N-]S(=O)(=O)c2cccc3ccccc32)c2ccccc2c1[O-]	ZINC000008870791	562955208	/nfs/dbraw/zinc/95/52/08/562955208.db2.gz	STVMIXLVZWQSAA-UHFFFAOYSA-N	-3	3	453.541	5.066	1	10		JKCFHL
CC(C)=CCCC(C)=CCc1c([O-])c(O)c(CC=C(C)C)c2c([O-])c3c([O-])cc(=O)cc-3oc12	ZINC000015120666	571732325	/nfs/dbraw/zinc/73/23/25/571732325.db2.gz	GPHYDWLQZOOUFR-LICLKQGHSA-N	-3	3	464.558	6.513	1	10	endogenous,in-man	JKCFHL
COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)c(O)c1C[C@@H]1C(C)=CCCC1(C)C	ZINC000014825107	560226942	/nfs/dbraw/zinc/22/69/42/560226942.db2.gz	DKEBDGCVXCFMIM-QGZVFWFLSA-N	-2	3	452.503	5.216	1	10	biogenic,in-vitro	JKCFHL
CC(C)=CCCC(C)=CCc1c(O)c([O-])cc2oc3cc([O-])c(CC=C(C)C)c(O)c3c(=O)c21	ZINC000013393282	562962199	/nfs/dbraw/zinc/96/21/99/562962199.db2.gz	YACCKSNWKYYRID-LICLKQGHSA-N	-2	3	464.558	6.513	1	10	biogenic,in-vitro	JKCFHL
CC(C)=CCCC(C)=CCc1c([O-])c(O)cc2c([O-])c3c([O-])c(CC=C(C)C)c(=O)cc-3oc21	ZINC000015253951	563011494	/nfs/dbraw/zinc/01/14/94/563011494.db2.gz	QRQRZDHZRAXLKZ-LICLKQGHSA-N	-3	3	464.558	6.513	1	10	biogenic,in-vitro	JKCFHL
O=C([O-])Cc1ccc(-c2ccccc2NC(=O)c2ccccc2-c2cc(O)c([O-])c(O)c2)s1	ZINC000035276405	563119885	/nfs/dbraw/zinc/11/98/85/563119885.db2.gz	GLKXBGDPUGMPIC-UHFFFAOYSA-N	-2	3	461.495	5.078	1	10		JKCFHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2	ZINC000035820750	563120470	/nfs/dbraw/zinc/12/04/70/563120470.db2.gz	WWNZEBNZUMPJOU-FHAGJXEFSA-N	-2	3	495.000	5.974	3	10		JKCFHL
O=C([O-])c1cc2cc(O)c([O-])cc2c(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)c(F)c2)n1	ZINC000013490166	562969153	/nfs/dbraw/zinc/96/91/53/562969153.db2.gz	UKCQEPFLAAGRPD-UHFFFAOYSA-N	-2	3	488.254	5.813	1	10		JKCFHL
O=C([O-])c1cc2cc([O-])c(O)cc2c(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)c(F)c2)n1	ZINC000013490166	562969154	/nfs/dbraw/zinc/96/91/54/562969154.db2.gz	UKCQEPFLAAGRPD-UHFFFAOYSA-N	-2	3	488.254	5.813	1	10		JKCFHL
O=c1c2ccc([O-])cc2oc(-c2ccc([O-])cc2)c1Cc1ccc(-c2ccc(O)c(O)c2)cc1	ZINC000040956861	563161019	/nfs/dbraw/zinc/16/10/19/563161019.db2.gz	RPVCRYUGYBZLQH-UHFFFAOYSA-N	-2	3	452.462	5.540	1	10		JKCFHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2ccccc2F)N3)cc1	ZINC000013152859	555359084	/nfs/dbraw/zinc/35/90/84/555359084.db2.gz	CTTOGPAAVKCXEG-XLNZFTOWSA-N	-2	3	464.518	5.151	1	10		JKCFHL
CC(C)=CCC/C(C)=C/Cc1c(=O)cc2oc3c(cc(O)c([O-])c3CC=C(C)C)c([O-])c-2c1[O-]	ZINC000015253948	560229606	/nfs/dbraw/zinc/22/96/06/560229606.db2.gz	PWWHMSASQNNPJB-LICLKQGHSA-N	-3	3	464.558	6.513	1	10	biogenic,in-vitro	JKCFHL
O=C([O-])c1cc2cc(O)c([O-])cc2c(C(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)c(F)c2)n1	ZINC000013490168	562969159	/nfs/dbraw/zinc/96/91/59/562969159.db2.gz	NSJTUEVVDRYXHC-UHFFFAOYSA-N	-2	3	495.462	6.174	1	10		JKCFHL
O=C([O-])c1cc2cc([O-])c(O)cc2c(C(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)c(F)c2)n1	ZINC000013490168	562969160	/nfs/dbraw/zinc/96/91/60/562969160.db2.gz	NSJTUEVVDRYXHC-UHFFFAOYSA-N	-2	3	495.462	6.174	1	10		JKCFHL
O=C([O-])c1cc2cc(O)c([O-])cc2c(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)c(F)c2)n1	ZINC000013490167	562969192	/nfs/dbraw/zinc/96/91/92/562969192.db2.gz	GUQWCVHSIGJLJE-UHFFFAOYSA-N	-2	3	487.361	5.525	1	10		JKCFHL
O=C([O-])c1cc2cc([O-])c(O)cc2c(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)c(F)c2)n1	ZINC000013490167	562969193	/nfs/dbraw/zinc/96/91/93/562969193.db2.gz	GUQWCVHSIGJLJE-UHFFFAOYSA-N	-2	3	487.361	5.525	1	10		JKCFHL
O=C([O-])c1cc2oc3c(cc(O)cc3Oc3ccc(-c4ccc(O)c(O)c4)cc3[O-])c2cc1O	ZINC000028971724	563089721	/nfs/dbraw/zinc/08/97/21/563089721.db2.gz	VRTKLDOVWDISRQ-UHFFFAOYSA-N	-2	3	460.394	5.272	1	10		JKCFHL
CCCCN(Cc1cc(Cl)ccc1[O-])c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000034946797	563117539	/nfs/dbraw/zinc/11/75/39/563117539.db2.gz	KJVVCZBQRYYDRM-UHFFFAOYSA-N	-2	3	455.826	6.165	1	10		JKCFHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2ccccc2F)N3)cc1	ZINC000013152861	555359155	/nfs/dbraw/zinc/35/91/55/555359155.db2.gz	CTTOGPAAVKCXEG-JXQFQVJHSA-N	-2	3	464.518	5.151	1	10		JKCFHL
CC(C)=CCc1c([O-])c(O)c(CC=C(C)C)c2c([O-])c3c([O-])c(CCC(C)(C)O)c(=O)cc-3oc12	ZINC000095486191	560061698	/nfs/dbraw/zinc/06/16/98/560061698.db2.gz	RVNLEEKNNJWINH-UHFFFAOYSA-N	-3	3	482.573	5.490	1	10	biogenic,in-vitro	JKCFHL
CCCCCc1cc2ccc3c([O-])c4c(cc3c2c(O)c1C(=O)[O-])C(=O)c1cc([O-])cc(O)c1C4=O	ZINC000013376476	560215553	/nfs/dbraw/zinc/21/55/53/560215553.db2.gz	NJGDHHRUAFIFFQ-UHFFFAOYSA-N	-3	3	486.476	5.022	1	10	in-vitro	JKCFHL
O=C([O-])c1cc2cc(O)c([O-])cc2c(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)c(F)c2)n1	ZINC000003815869	562928868	/nfs/dbraw/zinc/92/88/68/562928868.db2.gz	OFFOWGBNSQMDSP-UHFFFAOYSA-N	-2	3	488.254	5.813	1	10		JKCFHL
O=C([O-])c1cc2cc([O-])c(O)cc2c(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)c(F)c2)n1	ZINC000003815869	562928869	/nfs/dbraw/zinc/92/88/69/562928869.db2.gz	OFFOWGBNSQMDSP-UHFFFAOYSA-N	-2	3	488.254	5.813	1	10		JKCFHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccccc2F)N3)cc1	ZINC000013152860	555359195	/nfs/dbraw/zinc/35/91/95/555359195.db2.gz	CTTOGPAAVKCXEG-AXHZCLLHSA-N	-2	3	464.518	5.151	1	10		JKCFHL
O=C([O-])c1cc2cc(O)c([O-])cc2c(C(=O)c2ccc(Oc3ccc(Cl)cc3)c(F)c2)n1	ZINC000013490165	562969195	/nfs/dbraw/zinc/96/91/95/562969195.db2.gz	IFVQFGHCNMUTHE-UHFFFAOYSA-N	-2	3	453.809	5.160	1	10		JKCFHL
O=C([O-])c1cc2cc([O-])c(O)cc2c(C(=O)c2ccc(Oc3ccc(Cl)cc3)c(F)c2)n1	ZINC000013490165	562969196	/nfs/dbraw/zinc/96/91/96/562969196.db2.gz	IFVQFGHCNMUTHE-UHFFFAOYSA-N	-2	3	453.809	5.160	1	10		JKCFHL
CCCC[C@H](CC)CNc1ccc(C(=O)c2nc(C(=O)[O-])cc3cc(O)c([O-])cc32)cc1F	ZINC000013490171	562969209	/nfs/dbraw/zinc/96/92/09/562969209.db2.gz	CEEWMBRFNDYWMI-AWEZNQCLSA-N	-2	3	454.498	5.343	1	10		JKCFHL
CCCC[C@H](CC)CNc1ccc(C(=O)c2nc(C(=O)[O-])cc3cc([O-])c(O)cc32)cc1F	ZINC000013490171	562969210	/nfs/dbraw/zinc/96/92/10/562969210.db2.gz	CEEWMBRFNDYWMI-AWEZNQCLSA-N	-2	3	454.498	5.343	1	10		JKCFHL
COc1c(=O)c2c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])cc2oc1-c1ccc([O-])c(O)c1	ZINC000015120639	563011178	/nfs/dbraw/zinc/01/11/78/563011178.db2.gz	SFMXXEOUUFGNQC-OVCLIPMQSA-N	-3	3	452.503	5.526	1	10	biogenic,in-vitro	JKCFHL
CC(C)=CCC/C(C)=C/Cc1c(=O)c(CC=C(C)C)c([O-])c2c([O-])c3cc(O)c([O-])cc3oc1-2	ZINC000053313135	563205818	/nfs/dbraw/zinc/20/58/18/563205818.db2.gz	ZSAZEWMZIUEOKG-LICLKQGHSA-N	-3	3	464.558	6.513	1	10		JKCFHL
CC(C)=CCc1cc2c(=O)c3c(O)c(CC=C(C)C)c([O-])c(CC=C(C)C)c3oc2c(O)c1[O-]	ZINC000014763943	519442997	/nfs/dbraw/zinc/44/29/97/519442997.db2.gz	UVAAZIOBAWMBHC-UHFFFAOYSA-N	-2	3	464.558	6.295	1	10		JKCFHL
O=C([O-])c1cc2cc(O)c([O-])cc2c(C(=O)c2ccc(Sc3ccc(Cl)cc3)c(F)c2)n1	ZINC000013490169	562969138	/nfs/dbraw/zinc/96/91/38/562969138.db2.gz	DOXJBTSVEUIBLG-UHFFFAOYSA-N	-2	3	469.877	5.519	1	10		JKCFHL
O=C([O-])c1cc2cc([O-])c(O)cc2c(C(=O)c2ccc(Sc3ccc(Cl)cc3)c(F)c2)n1	ZINC000013490169	562969139	/nfs/dbraw/zinc/96/91/39/562969139.db2.gz	DOXJBTSVEUIBLG-UHFFFAOYSA-N	-2	3	469.877	5.519	1	10		JKCFHL
COc1cc2c(c(/C=C/c3cccc4ccccc34)c1C(=O)[O-])C(=O)c1c([O-])cccc1C2=O	ZINC000028825671	563082242	/nfs/dbraw/zinc/08/22/42/563082242.db2.gz	HGJMWHDNSRAYOQ-OUKQBFOZSA-N	-2	3	450.446	5.198	1	10		JKCFHL