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)=CCC1=C([O-])C2=C([O-])C(=O)C(c3ccc(O)cc3)OC2=C(CC=C(C)C)C1=O	ZINC000003871182	291285969	/nfs/dbraw/zinc/28/59/69/291285969.db2.gz	HKKPHUAEOHCSKC-UHFFFAOYSA-N	-2	3	422.477	5.300	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCc1c(=O)cc2oc3c(c(O)c-2c1[O-])[C@@H](C=C(C)C)Oc1cc([O-])ccc1-3	ZINC000003872947	291286020	/nfs/dbraw/zinc/28/60/20/291286020.db2.gz	PWHGUSAQRRPLSJ-LJQANCHMSA-N	-2	3	420.461	5.485	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCc1c([O-])c(C(=O)CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1[O-]	ZINC000009223151	571693129	/nfs/dbraw/zinc/69/31/29/571693129.db2.gz	SBHOAZQBEGVQLJ-UHFFFAOYSA-N	-2	3	406.478	5.609	1	0	endogenous,in-man	HKAFHL
CC(C)=C[C@H]1Oc2cc([O-])ccc2-c2oc3cc4c(c(=O)c-3c([O-])c21)C=CC(C)(C)O4	ZINC000013411949	571700470	/nfs/dbraw/zinc/70/04/70/571700470.db2.gz	UEENYRGPBCHSLB-GOSISDBHSA-N	-2	3	418.445	5.455	1	0	endogenous,in-man	HKAFHL
CC(C)=C[C@@H]1Oc2cc([O-])ccc2-c2oc3cc4c(c(=O)c-3c([O-])c21)C=CC(C)(C)O4	ZINC000013411952	571700819	/nfs/dbraw/zinc/70/08/19/571700819.db2.gz	UEENYRGPBCHSLB-SFHVURJKSA-N	-2	3	418.445	5.455	1	0	endogenous,in-man	HKAFHL
Cc1c(C)c2c(c([C@@H](CCCCCC(=O)[O-])c3ccc(F)cc3)c1[O-])CCCC2=O	ZINC000013456433	581092454	/nfs/dbraw/zinc/09/24/54/581092454.db2.gz	CSYKJFXMLXGRPX-IBGZPJMESA-N	-2	3	412.501	5.834	1	0		HKAFHL
Cc1c(C)c2c(c([C@H](CCCCCC(=O)[O-])c3ccc(F)cc3)c1[O-])CCCC2=O	ZINC000013456437	581092295	/nfs/dbraw/zinc/09/22/95/581092295.db2.gz	CSYKJFXMLXGRPX-LJQANCHMSA-N	-2	3	412.501	5.834	1	0		HKAFHL
CC(C)=CCc1c([O-])cc2occ(-c3cc4c(cc3O)OC(C)(C)C=C4)c(=O)c2c1[O-]	ZINC000014558329	291286408	/nfs/dbraw/zinc/28/64/08/291286408.db2.gz	BKDCZFLMVDSLJS-UHFFFAOYSA-N	-2	3	420.461	5.270	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCc1c([O-])cc2occ(-c3cc4c(cc3[O-])OC(C)(C)C=C4)c(=O)c2c1[O-]	ZINC000014558329	291286410	/nfs/dbraw/zinc/28/64/10/291286410.db2.gz	BKDCZFLMVDSLJS-UHFFFAOYSA-N	-3	3	420.461	5.270	1	0	biogenic,in-vitro	HKAFHL
CC[C@@H](C)C(=O)c1c([O-])c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1[O-]	ZINC000014585945	574413518	/nfs/dbraw/zinc/41/35/18/574413518.db2.gz	YALRCXHVQYBSJC-OAHLLOKOSA-N	-2	3	406.478	5.609	1	0	endogenous,in-man	HKAFHL
CC[C@H](C)C(=O)c1c([O-])c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1[O-]	ZINC000014585947	574413482	/nfs/dbraw/zinc/41/34/82/574413482.db2.gz	YALRCXHVQYBSJC-HNNXBMFYSA-N	-2	3	406.478	5.609	1	0	endogenous,in-man	HKAFHL
CC[C@@H](C)C(=O)c1c([O-])c(CC=C(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12	ZINC000014585998	571712401	/nfs/dbraw/zinc/71/24/01/571712401.db2.gz	ZZRRSYITGMMRPP-OAHLLOKOSA-N	-2	3	406.478	5.609	1	0	endogenous,in-man	HKAFHL
CC[C@H](C)C(=O)c1c([O-])c(CC=C(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12	ZINC000014586000	571712416	/nfs/dbraw/zinc/71/24/16/571712416.db2.gz	ZZRRSYITGMMRPP-HNNXBMFYSA-N	-2	3	406.478	5.609	1	0	endogenous,in-man	HKAFHL
CC(C)=CCC/C(C)=C/Cc1c(=O)c2ccc([O-])cc2oc1-c1ccc(O)cc1[O-]	ZINC000014688689	571719742	/nfs/dbraw/zinc/71/97/42/571719742.db2.gz	VEQHJLTWOODSMA-FRKPEAEDSA-N	-2	3	406.478	5.812	1	0	endogenous,in-man	HKAFHL
CC(C)=CCc1c([O-])cc2oc(-c3ccc(O)cc3[O-])c(CC=C(C)C)c(=O)c2c1[O-]	ZINC000014727555	291285958	/nfs/dbraw/zinc/28/59/58/291285958.db2.gz	MUUDYSFWQUSAOO-UHFFFAOYSA-N	-3	3	422.477	5.300	1	0	biogenic,in-vitro	HKAFHL
COc1c(CC=C(C)C)c([O-])c(CC=C(C)C)c2occ(-c3ccc([O-])cc3)c(=O)c12	ZINC000014780946	291293396	/nfs/dbraw/zinc/29/33/96/291293396.db2.gz	KZXGNZRFSPVMEW-UHFFFAOYSA-N	-2	3	420.505	5.897	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCc1c([O-])cc([O-])c2c(=O)c(-c3ccc4c(c3)C=CC(C)(C)O4)coc12	ZINC000014825201	291286000	/nfs/dbraw/zinc/28/60/00/291286000.db2.gz	ZPJWXFWZRLIDMC-UHFFFAOYSA-N	-2	3	404.462	5.564	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCC/C(C)=C/Cc1c([O-])cc([O-])c2c(=O)c(-c3ccc(O)cc3)coc12	ZINC000015120702	291284301	/nfs/dbraw/zinc/28/43/01/291284301.db2.gz	GLMLQROWOJXFJA-FRKPEAEDSA-N	-2	3	406.478	5.812	1	0	biogenic,in-vitro	HKAFHL
COc1ccc(-c2coc3c(C/C=C(\C)CCC=C(C)C)c([O-])cc([O-])c3c2=O)cc1	ZINC000015120703	291295141	/nfs/dbraw/zinc/29/51/41/291295141.db2.gz	RWUBJKHMUVFQCA-CAOOACKPSA-N	-2	3	420.505	6.115	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCc1c(O)cc(O)cc1-c1cc(=O)c2c([O-])cc([O-])c(CC=C(C)C)c2o1	ZINC000029042120	291286047	/nfs/dbraw/zinc/28/60/47/291286047.db2.gz	XHUUNCPHYWVGFZ-UHFFFAOYSA-N	-2	3	422.477	5.300	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1[O-])C=CC(C)(C)O2	ZINC000059735698	574415354	/nfs/dbraw/zinc/41/53/54/574415354.db2.gz	GHYDRKXFHRBWGZ-UHFFFAOYSA-N	-3	3	420.461	5.270	1	0	endogenous,in-man	HKAFHL
CC(C)C[C@H]1c2c([O-])c(C=O)c([O-])c(C=O)c2O[C@]2(C)C=C[C@H](C(C)C)C[C@]12C	ZINC000070454444	291288475	/nfs/dbraw/zinc/28/84/75/291288475.db2.gz	SHCCLCKVNNGCHS-QJHAQPDASA-N	-2	3	400.515	5.242	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCC/C(C)=C/Cc1c([O-])cc([O-])c2c(=O)cc(-c3ccc(O)cc3)oc12	ZINC000070455283	291284289	/nfs/dbraw/zinc/28/42/89/291284289.db2.gz	KMHJTUNINWRWFT-FRKPEAEDSA-N	-2	3	406.478	5.812	1	0	biogenic,in-vitro	HKAFHL
CO[C@@H]1C(=O)Cc2oc3cc([O-])c(CC=C(C)C)c([O-])c3c(=O)c2[C@H]1CC=C(C)C	ZINC000100003280	291293088	/nfs/dbraw/zinc/29/30/88/291293088.db2.gz	NMUIQJQZSIHEJJ-MYYSRTQBSA-N	-2	3	412.482	5.080	1	0	biogenic,in-vitro	HKAFHL
CC(C)CC(=O)c1c([O-])c(CC(=O)C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1[O-]	ZINC000101032525	581095322	/nfs/dbraw/zinc/09/53/22/581095322.db2.gz	KRWGFNWOCSIIOI-UHFFFAOYSA-N	-2	3	422.477	5.494	1	0		HKAFHL
CC(C)=CCc1cc(C([O-])=CC(=O)c2cc(CC=C(C)C)c(O)cc2[O-])ccc1O	ZINC000101702430	291287372	/nfs/dbraw/zinc/28/73/72/291287372.db2.gz	VDOHBGQSFOWYTB-UHFFFAOYSA-N	-2	3	408.494	5.277	1	0	biogenic,in-vitro	HKAFHL
CC1(C)C=Cc2cc(C([O-])=CC(=O)c3cc4c(cc3[O-])OC(C)(C)C=C4)ccc2O1	ZINC000102943567	291288789	/nfs/dbraw/zinc/28/87/89/291288789.db2.gz	PHVKLPYOWVVQIN-UHFFFAOYSA-N	-2	3	404.462	5.216	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCc1cc(C(=O)C=C([O-])c2ccc3c(c2)C=CC(C)(C)O3)c([O-])cc1O	ZINC000102943573	291287339	/nfs/dbraw/zinc/28/73/39/291287339.db2.gz	XTBSNHSJEVANCR-UHFFFAOYSA-N	-2	3	406.478	5.246	1	0	biogenic,in-vitro	HKAFHL
CC(C)=CCc1c(=O)c2c([O-])c3c(cc2oc1-c1ccc(O)cc1[O-])OC(C)(C)C=C3	ZINC000013130923	291285824	/nfs/dbraw/zinc/28/58/24/291285824.db2.gz	XIWCDUHPYMOFIL-UHFFFAOYSA-N	-2	3	420.461	5.270	3	0	biogenic,in-vitro	HKAFHL