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)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccccc4)oc13)C=CC(C)(C)O2	ZINC000003197583	560188699	/nfs/dbraw/zinc/18/86/99/560188699.db2.gz	BPGVKIFGOXGHPB-UHFFFAOYSA-N	0	2	404.462	5.564	1	0	in-vitro	HKAFLN
Cc1cc2[nH+]cn(C/C=C3\c4ccccc4COc4ccc(C(=O)[O-])cc43)c2cc1C	ZINC000003777394	560189424	/nfs/dbraw/zinc/18/94/24/560189424.db2.gz	WZXFXUCKNJCHJG-ZVBGSRNCSA-N	0	2	410.473	5.376	1	0	in-vitro	HKAFLN
CC(C)=CCc1c(=O)cc2oc3c(c(O)c-2c1O)[C@@H](C=C(C)C)Oc1cc(O)ccc1-3	ZINC000003872947	291286013	/nfs/dbraw/zinc/28/60/13/291286013.db2.gz	PWHGUSAQRRPLSJ-LJQANCHMSA-N	0	2	420.461	5.485	1	0	biogenic,in-vitro	HKAFLN
COc1ccc(-c2c(O)c3cc4c(c(CC=C(C)C)c3oc2=O)OC(C)(C)CC4)cc1	ZINC000004175651	560197373	/nfs/dbraw/zinc/19/73/73/560197373.db2.gz	RHTDUAVQLTUWGH-UHFFFAOYSA-N	0	2	420.505	5.787	1	0	in-vitro	HKAFLN
CC(C)=CCc1c2oc(=O)cc(-c3ccccc3)c2c(O)c2c1O[C@H](C)[C@@H](C)C2=O	ZINC000013382520	291286386	/nfs/dbraw/zinc/28/63/86/291286386.db2.gz	LCHRCBXGRPWRBG-HUUCEWRRSA-N	0	2	404.462	5.274	1	0	biogenic,in-vitro	HKAFLN
CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(O)c3c(=O)c21)C=CC(C)(C)O4	ZINC000013411949	571700460	/nfs/dbraw/zinc/70/04/60/571700460.db2.gz	UEENYRGPBCHSLB-GOSISDBHSA-N	0	2	418.445	5.455	1	0	endogenous,in-man	HKAFLN
CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(=O)c-3c(O)c21)C=CC(C)(C)O4	ZINC000013411949	571700464	/nfs/dbraw/zinc/70/04/64/571700464.db2.gz	UEENYRGPBCHSLB-GOSISDBHSA-N	0	2	418.445	5.455	1	0	endogenous,in-man	HKAFLN
CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(O)c3c(=O)c21)C=CC(C)(C)O4	ZINC000013411952	571700812	/nfs/dbraw/zinc/70/08/12/571700812.db2.gz	UEENYRGPBCHSLB-SFHVURJKSA-N	0	2	418.445	5.455	1	0	endogenous,in-man	HKAFLN
CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(=O)c-3c(O)c21)C=CC(C)(C)O4	ZINC000013411952	571700816	/nfs/dbraw/zinc/70/08/16/571700816.db2.gz	UEENYRGPBCHSLB-SFHVURJKSA-N	0	2	418.445	5.455	1	0	endogenous,in-man	HKAFLN
CC(C)=CCc1c(O)cc2occ(-c3cc4c(cc3O)OC(C)(C)C=C4)c(O)c-2c1=O	ZINC000014558329	291286404	/nfs/dbraw/zinc/28/64/04/291286404.db2.gz	BKDCZFLMVDSLJS-UHFFFAOYSA-N	0	2	420.461	5.270	1	0	biogenic,in-vitro	HKAFLN
CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O	ZINC000014585945	574413517	/nfs/dbraw/zinc/41/35/17/574413517.db2.gz	YALRCXHVQYBSJC-OAHLLOKOSA-N	0	2	406.478	5.609	1	0	endogenous,in-man	HKAFLN
CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O	ZINC000014585947	574413481	/nfs/dbraw/zinc/41/34/81/574413481.db2.gz	YALRCXHVQYBSJC-HNNXBMFYSA-N	0	2	406.478	5.609	1	0	endogenous,in-man	HKAFLN
CC[C@H](C)C(=O)c1c2oc(C(C)(C)O)cc2c2oc(=O)cc(-c3ccccc3)c2c1O	ZINC000014616137	560223146	/nfs/dbraw/zinc/22/31/46/560223146.db2.gz	LPGFEBXRFJLODR-ZDUSSCGKSA-N	0	2	420.461	5.368	1	0	in-vitro	HKAFLN
CC(C)CC(=O)c1c2oc(C(C)(C)O)cc2c2oc(=O)cc(-c3ccccc3)c2c1O	ZINC000014616140	560223207	/nfs/dbraw/zinc/22/32/07/560223207.db2.gz	LCBIHGVAJHDTOY-UHFFFAOYSA-N	0	2	420.461	5.368	1	0	in-vitro	HKAFLN
CC(C)=CCC/C(C)=C/Cc1c(=O)c2ccc(O)cc2oc1-c1ccc(O)cc1O	ZINC000014688689	571719739	/nfs/dbraw/zinc/71/97/39/571719739.db2.gz	VEQHJLTWOODSMA-FRKPEAEDSA-N	0	2	406.478	5.812	1	0	endogenous,in-man	HKAFLN
CC(C)=CCc1cc(-c2coc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)ccc1O	ZINC000014692098	291287087	/nfs/dbraw/zinc/28/70/87/291287087.db2.gz	ICIKOMSKEPJTII-UHFFFAOYSA-N	0	2	404.462	5.564	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(O)c-2c1=O	ZINC000014727555	291285954	/nfs/dbraw/zinc/28/59/54/291285954.db2.gz	MUUDYSFWQUSAOO-UHFFFAOYSA-N	0	2	422.477	5.300	1	0	biogenic,in-vitro	HKAFLN
COc1c(CC=C(C)C)c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c12	ZINC000014780946	291293395	/nfs/dbraw/zinc/29/33/95/291293395.db2.gz	KZXGNZRFSPVMEW-UHFFFAOYSA-N	0	2	420.505	5.897	1	0	biogenic,in-vitro	HKAFLN
CC1(C)C=Cc2cc(-c3coc4cc5c(c(O)c4c3=O)C=CC(C)(C)O5)c(O)cc2O1	ZINC000014825190	291288714	/nfs/dbraw/zinc/28/87/14/291288714.db2.gz	KFPMUQSSOONJHJ-UHFFFAOYSA-N	0	2	418.445	5.240	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCc1c(O)cc(=O)c2c(O)c(-c3ccc4c(c3)C=CC(C)(C)O4)coc1-2	ZINC000014825201	291285994	/nfs/dbraw/zinc/28/59/94/291285994.db2.gz	ZPJWXFWZRLIDMC-UHFFFAOYSA-N	0	2	404.462	5.564	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCc1c(=O)cc(O)c2c(O)c(-c3ccc4c(c3)C=CC(C)(C)O4)coc1-2	ZINC000014825201	291285996	/nfs/dbraw/zinc/28/59/96/291285996.db2.gz	ZPJWXFWZRLIDMC-UHFFFAOYSA-N	0	2	404.462	5.564	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCC/C(C)=C/Cc1c(O)cc(=O)c2c(O)c(-c3ccc(O)cc3)coc1-2	ZINC000015120702	291284295	/nfs/dbraw/zinc/28/42/95/291284295.db2.gz	GLMLQROWOJXFJA-FRKPEAEDSA-N	0	2	406.478	5.812	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCC/C(C)=C/Cc1c(=O)cc(O)c2c(O)c(-c3ccc(O)cc3)coc1-2	ZINC000015120702	291284299	/nfs/dbraw/zinc/28/42/99/291284299.db2.gz	GLMLQROWOJXFJA-FRKPEAEDSA-N	0	2	406.478	5.812	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCc1cc2c(=O)c(Oc3ccc(O)cc3O)coc2c(CC=C(C)C)c1O	ZINC000015204418	291287628	/nfs/dbraw/zinc/28/76/28/291287628.db2.gz	JHEJXUTWJYYRFP-UHFFFAOYSA-N	0	2	422.477	5.720	1	0	biogenic,in-vitro	HKAFLN
Nc1nc2c(c(-c3ccc(Br)o3)n1)Cc1ccc(-c3ccccc3)cc1-2	ZINC000028130697	581093626	/nfs/dbraw/zinc/09/36/26/581093626.db2.gz	BNHPOUSYOBITSH-UHFFFAOYSA-N	0	2	404.267	5.320	1	0		HKAFLN
CCc1ccc(-c2[nH+]c(C)c(CCOc3ccc4c(c3)CC[C@H]4CC(=O)[O-])n2C)cc1	ZINC000028952000	581094448	/nfs/dbraw/zinc/09/44/48/581094448.db2.gz	RNVUYHUTJDDRFV-NRFANRHFSA-N	0	2	418.537	5.084	1	0		HKAFLN
CCc1ccc(-c2[nH+]c(CCOc3ccc4c(c3)CC[C@H]4CC(=O)[O-])c(C)n2C)cc1	ZINC000028952003	581094369	/nfs/dbraw/zinc/09/43/69/581094369.db2.gz	XVSDTSJRZSISOE-NRFANRHFSA-N	0	2	418.537	5.084	1	0		HKAFLN
CC(C)=CCc1c(O)cc(O)cc1-c1cc(O)c2c(=O)cc(O)c(CC=C(C)C)c-2o1	ZINC000029042120	291286040	/nfs/dbraw/zinc/28/60/40/291286040.db2.gz	XHUUNCPHYWVGFZ-UHFFFAOYSA-N	0	2	422.477	5.300	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCc1c(O)cc(O)cc1-c1cc(=O)c2c(O)cc(O)c(CC=C(C)C)c2o1	ZINC000029042120	291286044	/nfs/dbraw/zinc/28/60/44/291286044.db2.gz	XHUUNCPHYWVGFZ-UHFFFAOYSA-N	0	2	422.477	5.300	1	0	biogenic,in-vitro	HKAFLN
O=C([O-])c1ccc(C[NH+]2CCC(Nc3ccc(Oc4ccccc4)cc3)CC2)cc1	ZINC000040934196	581099798	/nfs/dbraw/zinc/09/97/98/581099798.db2.gz	ICSHSIDUJOXXOT-UHFFFAOYSA-N	0	2	402.494	5.254	1	0		HKAFLN
CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc13)C=CC(C)(C)O2	ZINC000043060875	291286728	/nfs/dbraw/zinc/28/67/28/291286728.db2.gz	GMVWMCZZGCSTMK-UHFFFAOYSA-N	0	2	420.461	5.270	1	0	biogenic,in-vitro	HKAFLN
O=C([O-])CCC[N@@H+]1CCCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000049089475	581099748	/nfs/dbraw/zinc/09/97/48/581099748.db2.gz	LHVWRDUSOBRVEA-GOSISDBHSA-N	0	2	403.906	5.230	1	0		HKAFLN
O=C([O-])CCC[N@H+]1CCCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000049089475	581099749	/nfs/dbraw/zinc/09/97/49/581099749.db2.gz	LHVWRDUSOBRVEA-GOSISDBHSA-N	0	2	403.906	5.230	1	0		HKAFLN
CCCc1[nH+]c2cc3ccccc3cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000058563836	581094981	/nfs/dbraw/zinc/09/49/81/581094981.db2.gz	FBEQJIXUAGEQMA-UHFFFAOYSA-N	0	2	420.512	6.556	1	0		HKAFLN
CC(C)=CCc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc2c(c1O)C=CC(C)(C)O2	ZINC000059735698	574415352	/nfs/dbraw/zinc/41/53/52/574415352.db2.gz	GHYDRKXFHRBWGZ-UHFFFAOYSA-N	0	2	420.461	5.270	1	0	endogenous,in-man	HKAFLN
CC(C)=CCc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1O)C=CC(C)(C)O2	ZINC000059735698	574415353	/nfs/dbraw/zinc/41/53/53/574415353.db2.gz	GHYDRKXFHRBWGZ-UHFFFAOYSA-N	0	2	420.461	5.270	1	0	endogenous,in-man	HKAFLN
CC(C)=CCC/C(C)=C/Cc1c(O)cc(=O)c2c(O)cc(-c3ccc(O)cc3)oc1-2	ZINC000070455283	291284283	/nfs/dbraw/zinc/28/42/83/291284283.db2.gz	KMHJTUNINWRWFT-FRKPEAEDSA-N	0	2	406.478	5.812	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCC/C(C)=C/Cc1c(=O)cc(O)c2c(O)cc(-c3ccc(O)cc3)oc1-2	ZINC000070455283	291284287	/nfs/dbraw/zinc/28/42/87/291284287.db2.gz	KMHJTUNINWRWFT-FRKPEAEDSA-N	0	2	406.478	5.812	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCC/C(C)=C\Cc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)cc1O	ZINC000095918982	291284701	/nfs/dbraw/zinc/28/47/01/291284701.db2.gz	GRRICQNASNJYBZ-CHHVJCJISA-N	0	2	422.477	5.518	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCC/C(C)=C\Cc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)cc1O	ZINC000095918982	291284702	/nfs/dbraw/zinc/28/47/02/291284702.db2.gz	GRRICQNASNJYBZ-CHHVJCJISA-N	0	2	422.477	5.518	1	0	biogenic,in-vitro	HKAFLN
CO[C@@H]1C(=O)Cc2oc3cc(O)c(CC=C(C)C)c(=O)c-3c(O)c2[C@H]1CC=C(C)C	ZINC000100003280	291293085	/nfs/dbraw/zinc/29/30/85/291293085.db2.gz	NMUIQJQZSIHEJJ-MYYSRTQBSA-N	0	2	412.482	5.080	1	0	biogenic,in-vitro	HKAFLN
CC(C)CC(=O)c1c(O)c(CC(=O)C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O	ZINC000101032525	581095321	/nfs/dbraw/zinc/09/53/21/581095321.db2.gz	KRWGFNWOCSIIOI-UHFFFAOYSA-N	0	2	422.477	5.494	1	0		HKAFLN
CC(C)=CCc1cc(C(O)=CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O	ZINC000101702430	291287371	/nfs/dbraw/zinc/28/73/71/291287371.db2.gz	VDOHBGQSFOWYTB-UHFFFAOYSA-N	0	2	408.494	5.277	1	0	biogenic,in-vitro	HKAFLN
O=C(C=C(O)c1ccc2ccccc2c1)CCC(=O)Nc1cccc(C(F)(F)F)c1	ZINC000102934426	559153572	/nfs/dbraw/zinc/15/35/72/559153572.db2.gz	RCKSEMPBRZFDTG-UHFFFAOYSA-N	0	2	413.395	5.419	1	0		HKAFLN
CC1(C)C=Cc2cc(C(O)=CC(=O)c3cc4c(cc3O)OC(C)(C)C=C4)ccc2O1	ZINC000102943567	291288783	/nfs/dbraw/zinc/28/87/83/291288783.db2.gz	PHVKLPYOWVVQIN-UHFFFAOYSA-N	0	2	404.462	5.216	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCc1cc(C(=O)C=C(O)c2ccc3c(c2)C=CC(C)(C)O3)c(O)cc1O	ZINC000102943573	291287337	/nfs/dbraw/zinc/28/73/37/291287337.db2.gz	XTBSNHSJEVANCR-UHFFFAOYSA-N	0	2	406.478	5.246	1	0	biogenic,in-vitro	HKAFLN
CC(C)=CCc1c(=O)c2c(O)c3c(cc2oc1-c1ccc(O)cc1O)OC(C)(C)C=C3	ZINC000013130923	291285823	/nfs/dbraw/zinc/28/58/23/291285823.db2.gz	XIWCDUHPYMOFIL-UHFFFAOYSA-N	0	2	420.461	5.270	3	0	biogenic,in-vitro	HKAFLN