smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCSc1cc(Cc2cc(C)ccc2[O-])c([O-])c(Cc2cc(C)ccc2O)c1	ZINC000001558197	557272202	/nfs/dbraw/zinc/27/22/02/557272202.db2.gz	LKCFQIOQAIRPCA-UHFFFAOYSA-N	-2	3	422.590	6.494	40	0		HKABHL
CC(=O)c1cc(Cc2cc(C)cc(C)c2[O-])c([O-])c(Cc2cc(C)cc(C)c2O)c1	ZINC000001680973	569143955	/nfs/dbraw/zinc/14/39/55/569143955.db2.gz	ZFZNNDXKRWRNNY-UHFFFAOYSA-N	-2	3	404.506	5.421	40	0		HKABHL
CC(/C=C/[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000005431517	557653390	/nfs/dbraw/zinc/65/33/90/557653390.db2.gz	SETVRSKZJJWOPA-DLCMNRSOSA-N	-2	3	404.934	5.559	40	0		HKABHL
CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000005431520	291283406	/nfs/dbraw/zinc/28/34/06/291283406.db2.gz	SETVRSKZJJWOPA-FLDGXQSCSA-N	-2	3	404.934	5.559	40	0	biogenic,in-vitro	HKABHL
CC(C)=CCc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1[O-]	ZINC000005854394	291285946	/nfs/dbraw/zinc/28/59/46/291285946.db2.gz	VYELCIXMHUBNAL-UHFFFAOYSA-N	-2	3	422.477	5.300	40	0	biogenic,in-vitro	HKABHL
CC(/C=C/[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C/Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000006068715	569027267	/nfs/dbraw/zinc/02/72/67/569027267.db2.gz	SETVRSKZJJWOPA-BKNYIUHYSA-N	-2	3	404.934	5.559	40	0		HKABHL
CCCc1nc(SC(=Cc2c3cccc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])n[n-]1	ZINC000007342189	569337047	/nfs/dbraw/zinc/33/70/47/569337047.db2.gz	SKFAAOKJWWTNFG-AQTBWJFISA-N	-2	3	418.522	5.432	40	0		HKABHL
CCCc1nc(SC(=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)C(=O)[O-])n[n-]1	ZINC000007342234	569337029	/nfs/dbraw/zinc/33/70/29/569337029.db2.gz	YDTDUOKLTZGWHG-BOPFTXTBSA-N	-2	3	416.934	5.036	40	0		HKABHL
CCCc1nc(SC(=Cc2c3ccccc3[nH]c2-c2ccccc2)C(=O)[O-])n[n-]1	ZINC000007342284	569337041	/nfs/dbraw/zinc/33/70/41/569337041.db2.gz	PFVRQDHJXKWOJE-AQTBWJFISA-N	-2	3	404.495	5.123	40	0		HKABHL
CCCc1nc(SC(=Cc2ccc(Sc3ccc(C)cc3)o2)C(=O)[O-])n[n-]1	ZINC000007342292	569337017	/nfs/dbraw/zinc/33/70/17/569337017.db2.gz	DDFGNSFGWGUVFO-PTNGSMBKSA-N	-2	3	401.513	5.028	40	0		HKABHL
CCCc1nc(SC(=Cc2ccc3c(c2)c2ccccc2n3CC)C(=O)[O-])n[n-]1	ZINC000007342304	569337065	/nfs/dbraw/zinc/33/70/65/569337065.db2.gz	VBCVIVYPYOGUQY-UYRXBGFRSA-N	-2	3	406.511	5.103	40	0		HKABHL
CCCCOc1ccc2ccccc2c1C=C(Sc1n[n-]c(CCC)n1)C(=O)[O-]	ZINC000007342315	569337019	/nfs/dbraw/zinc/33/70/19/569337019.db2.gz	AOSQCEUYDHDVKD-RGEXLXHISA-N	-2	3	411.527	5.307	40	0		HKABHL
CCc1nc(SC(=Cc2c3cccc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])n[n-]1	ZINC000007342384	569337049	/nfs/dbraw/zinc/33/70/49/569337049.db2.gz	KQZUZAVHGMWVNL-ATVHPVEESA-N	-2	3	404.495	5.042	40	0		HKABHL
CCc1nc(SC(=Cc2c3cc(C)cc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])n[n-]1	ZINC000007342386	569337069	/nfs/dbraw/zinc/33/70/69/569337069.db2.gz	RXVMBYBQJHYKPO-PDGQHHTCSA-N	-2	3	418.522	5.350	40	0		HKABHL
CC(C)=CCc1c([O-])cc([O-])c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3[O-])oc12	ZINC000014727558	574413648	/nfs/dbraw/zinc/41/36/48/574413648.db2.gz	UWQYBLOHTQWSQD-UHFFFAOYSA-N	-3	3	422.477	5.300	40	0	endogenous,in-man	HKABHL
C/C=C(/C)c1cc([O-])c(C)c2c1C(=O)Oc1c(C)c(O)c(C(=O)[O-])c(/C(C)=C\C)c1O2	ZINC000031164248	291281043	/nfs/dbraw/zinc/28/10/43/291281043.db2.gz	AQEVIPMAHKXMTE-DEFDFUCDSA-N	-2	3	424.449	5.584	40	0	biogenic,in-vitro	HKABHL
CC(C)=CCc1cc2c(=O)c(-c3ccc(O)cc3[O-])coc2c(CC=C(C)C)c1[O-]	ZINC000031167746	291287600	/nfs/dbraw/zinc/28/76/00/291287600.db2.gz	DPJZYONMQLGZJE-UHFFFAOYSA-N	-2	3	406.478	5.594	40	0	biogenic,in-vitro	HKABHL
CC(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])/C=C\[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C	ZINC000033953363	571316278	/nfs/dbraw/zinc/31/62/78/571316278.db2.gz	SETVRSKZJJWOPA-NWBYYMLRSA-N	-2	3	404.934	5.559	40	0		HKABHL
C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1	ZINC000033955016	291281035	/nfs/dbraw/zinc/28/10/35/291281035.db2.gz	VGYPZLGWVQQOST-LWTYEDPSSA-N	-2	3	420.933	5.224	40	0	biogenic,in-vitro	HKABHL
O=C([O-])c1ccccc1C1c2cc(Cl)c([O-])cc2Oc2cc([O-])c(Cl)cc21	ZINC000034328166	559290460	/nfs/dbraw/zinc/29/04/60/559290460.db2.gz	XDFNWJDGWJVGGN-UHFFFAOYSA-N	-3	3	403.217	5.389	40	0		HKABHL
CC(C)=CCc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)c2c1OC(C)(C)C=C2	ZINC000059735702	574415345	/nfs/dbraw/zinc/41/53/45/574415345.db2.gz	DBUNRZUFILGKHP-UHFFFAOYSA-N	-2	3	420.461	5.270	40	0	endogenous,in-man	HKABHL
CC(/C=C\[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C/Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-]	ZINC000090668722	569277895	/nfs/dbraw/zinc/27/78/95/569277895.db2.gz	SETVRSKZJJWOPA-HHISYXFWSA-N	-2	3	404.934	5.559	40	0		HKABHL
CCCc1nc(SC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)[O-])n[n-]1	ZINC000209155544	569355830	/nfs/dbraw/zinc/35/58/30/569355830.db2.gz	YSNCLNVCSUIPRE-VBKFSLOCSA-N	-2	3	417.575	5.276	40	0		HKABHL
CCc1nc(SC(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[O-])n[n-]1	ZINC000213389633	569356037	/nfs/dbraw/zinc/35/60/37/569356037.db2.gz	YNBRHMLYMPJIOD-ZSOIEALJSA-N	-2	3	410.282	5.152	40	0		HKABHL
CCc1nc(SC(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)[O-])n[n-]1	ZINC000213390523	569356090	/nfs/dbraw/zinc/35/60/90/569356090.db2.gz	YIXJWGRJLONBLE-ZSOIEALJSA-N	-2	3	410.282	5.152	40	0		HKABHL
CCc1nc(SC(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)[O-])n[n-]1	ZINC000213390719	560891570	/nfs/dbraw/zinc/89/15/70/560891570.db2.gz	ZMWAGQZRVIQYMP-ZSOIEALJSA-N	-2	3	410.282	5.152	40	0		HKABHL
CCc1nc(SC(=Cc2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)[O-])n[n-]1	ZINC000213391188	560892011	/nfs/dbraw/zinc/89/20/11/560892011.db2.gz	MLGMVQYDWSEVSB-JYRVWZFOSA-N	-2	3	410.282	5.152	40	0		HKABHL
CCCc1nc(SC(=Cc2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)[O-])n[n-]1	ZINC000408630560	558541874	/nfs/dbraw/zinc/54/18/74/558541874.db2.gz	BUBKOYHFZJNHTO-ZROIWOOFSA-N	-2	3	424.309	5.542	40	0		HKABHL
CCCc1nc(SC(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)[O-])n[n-]1	ZINC000408630574	558541998	/nfs/dbraw/zinc/54/19/98/558541998.db2.gz	BZJZFJJCLSDJIQ-DHDCSXOGSA-N	-2	3	424.309	5.542	40	0		HKABHL
CCCc1nc(SC(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)[O-])n[n-]1	ZINC000408630822	558542099	/nfs/dbraw/zinc/54/20/99/558542099.db2.gz	CYUAHHVYWLZMDR-DHDCSXOGSA-N	-2	3	424.309	5.542	40	0		HKABHL
CCCc1nc(SC(=Cc2ccc(-c3cc(Cl)ccc3C)o2)C(=O)[O-])n[n-]1	ZINC000408631245	558542716	/nfs/dbraw/zinc/54/27/16/558542716.db2.gz	GVOJUWTYFJKCDO-YBEGLDIGSA-N	-2	3	403.891	5.197	40	0		HKABHL
CCCc1nc(SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)[O-])n[n-]1	ZINC000408631384	558542696	/nfs/dbraw/zinc/54/26/96/558542696.db2.gz	IGWXMXBPDXIEBF-GDNBJRDFSA-N	-2	3	423.416	5.254	40	0		HKABHL
CCCc1nc(SC(=Cc2ccc(Sc3ccc(Cl)cc3)o2)C(=O)[O-])n[n-]1	ZINC000408632137	557576403	/nfs/dbraw/zinc/57/64/03/557576403.db2.gz	NSDJTRDCRYEAFH-UVTDQMKNSA-N	-2	3	421.931	5.373	40	0		HKABHL
CCCc1nc(SC(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[O-])n[n-]1	ZINC000408632567	557582500	/nfs/dbraw/zinc/58/25/00/557582500.db2.gz	RKOGJBGVQCRROK-DHDCSXOGSA-N	-2	3	424.309	5.542	40	0		HKABHL
O=c1[n-]c(-c2ccc([O-])c(Br)c2)nc2sc3c(c21)CCCCCC3	ZINC000408988591	558841044	/nfs/dbraw/zinc/84/10/44/558841044.db2.gz	IKTOGFFCKNLZDS-UHFFFAOYSA-N	-2	3	405.317	5.191	40	0		HKABHL