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)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@H]12	ZINC000096903423	211351523	/nfs/dbraw/zinc/35/15/23/211351523.db2.gz	GCAXPYWXIWWHHT-UVJWIIJLSA-N	-2	3	386.488	4.852	1	0	endogenous,in-man	GJAFHL
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@@H]12	ZINC000100772650	571816510	/nfs/dbraw/zinc/81/65/10/571816510.db2.gz	GCAXPYWXIWWHHT-HPIVIPLYSA-N	-2	3	386.488	4.852	1	0	endogenous,in-man	GJAFHL
CC(C)C[C@H]1C[C@@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000038723885	571754198	/nfs/dbraw/zinc/75/41/98/571754198.db2.gz	IGHWKBGONDMTMG-SYJLOODJSA-N	-2	3	386.488	4.996	1	0	endogenous,in-man	GJAFHL
O=C1OC(c2ccc([O-])c(Cl)c2)(c2ccc([O-])c(Cl)c2)c2ccccc21	ZINC000006583046	204185512	/nfs/dbraw/zinc/18/55/12/204185512.db2.gz	DCEZOJIOLWHWEV-UHFFFAOYSA-N	-2	3	387.218	4.867	1	0		GJAFHL
CC(C)C[C@H]1C[C@]2(CC[C@@H]3C[C@H]2C3(C)C)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000029123161	560091366	/nfs/dbraw/zinc/09/13/66/560091366.db2.gz	SULUCYRQUAHFJK-QCZOJDQRSA-N	-2	3	386.488	4.830	1	0	biogenic,in-vitro	GJAFHL
CCCc1c([O-])c(C(=O)CC)cc(Cl)c1O[C@H](C(=O)[O-])c1ccccc1	ZINC000013539291	210064941	/nfs/dbraw/zinc/06/49/41/210064941.db2.gz	VRXQBTAASDYONU-SFHVURJKSA-N	-2	3	376.836	4.796	1	0		GJAFHL
CC(C)C[C@@H]1C[C@]2(CC[C@@H]3C[C@H]2C3(C)C)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000004098454	291140305	/nfs/dbraw/zinc/14/03/05/291140305.db2.gz	SULUCYRQUAHFJK-XDQJAAQESA-N	-2	3	386.488	4.830	1	0	biogenic,in-vitro	GJAFHL
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@@H]12	ZINC000015210017	574413856	/nfs/dbraw/zinc/41/38/56/574413856.db2.gz	GCAXPYWXIWWHHT-HROWZVSTSA-N	-2	3	386.488	4.852	1	0	endogenous,in-man	GJAFHL
CCC[C@H](CC(=O)[O-])c1c([O-])c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@@H](C)C2=O	ZINC000014919280	291140797	/nfs/dbraw/zinc/14/07/97/291140797.db2.gz	MXFUJXIOAUPXPT-JHJVBQTASA-N	-2	3	388.460	4.535	1	0	biogenic,in-vitro	GJAFHL
CC(C)C[C@@H]1C[C@]2(CC[C@@]3(C(C)C)C[C@H]32)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000015210025	574413860	/nfs/dbraw/zinc/41/38/60/574413860.db2.gz	DRQVGVASTZKOLP-XMSXUTLMSA-N	-2	3	386.488	4.830	1	0	endogenous,in-man	GJAFHL
CC(C)C[C@@H]1C[C@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000038723880	571754186	/nfs/dbraw/zinc/75/41/86/571754186.db2.gz	IGHWKBGONDMTMG-CKNGIIGNSA-N	-2	3	386.488	4.996	1	0	endogenous,in-man	GJAFHL
O=c1c2ccc([O-])cc2oc(Sc2ccc(O)cc2)c1-c1ccc([O-])cc1	ZINC000003938351	204022070	/nfs/dbraw/zinc/02/20/70/204022070.db2.gz	LEPQJMJRRWZPKD-UHFFFAOYSA-N	-2	3	378.405	4.728	1	0		GJAFHL
C/C(=C\COc1cc([O-])c(C(=O)c2ccccc2)c([O-])c1)CCCC(C)(C)O	ZINC000014775930	291139493	/nfs/dbraw/zinc/13/94/93/291139493.db2.gz	SZWIKNYZJWNAEK-LFIBNONCSA-N	-2	3	384.472	4.595	1	0	biogenic,in-vitro	GJAFHL
CC(C)C[C@H]1C[C@@]2(CC[C@@]3(C(C)C)C[C@H]32)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000015210023	291140319	/nfs/dbraw/zinc/14/03/19/291140319.db2.gz	DRQVGVASTZKOLP-LLQVLPNTSA-N	-2	3	386.488	4.830	1	0	biogenic,in-vitro	GJAFHL
CC(C)C[C@@H]1C[C@]2(C=C[C@H](C(C)C)CC2)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000015210040	574413874	/nfs/dbraw/zinc/41/38/74/574413874.db2.gz	IGHWKBGONDMTMG-NXHTTZLHSA-N	-2	3	386.488	4.996	1	0	endogenous,in-man	GJAFHL
CCOc1cccc(-c2cc(F)c([N-]C(=O)c3cocc3C(=O)[O-])c(F)c2)c1	ZINC000014960692	581098261	/nfs/dbraw/zinc/09/82/61/581098261.db2.gz	IWGJGUHGJBCCPB-UHFFFAOYSA-N	-2	3	387.338	4.574	1	0		GJAFHL
CC(C)C[C@H]1C[C@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000038723882	571754145	/nfs/dbraw/zinc/75/41/45/571754145.db2.gz	IGHWKBGONDMTMG-VBURHUQHSA-N	-2	3	386.488	4.996	1	0	endogenous,in-man	GJAFHL
CC(C)C[C@@H]1C[C@]2(CC[C@]3(C(C)C)C[C@@H]32)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000033831135	574414109	/nfs/dbraw/zinc/41/41/09/574414109.db2.gz	DRQVGVASTZKOLP-HRULMYSOSA-N	-2	3	386.488	4.830	1	0	endogenous,in-man	GJAFHL
CCCc1c([O-])c(C(=O)CC)cc(Cl)c1O[C@@H](C(=O)[O-])c1ccccc1	ZINC000013539289	221271606	/nfs/dbraw/zinc/27/16/06/221271606.db2.gz	VRXQBTAASDYONU-GOSISDBHSA-N	-2	3	376.836	4.796	1	0		GJAFHL
CC(C)C[C@@H]1C[C@@]2(C=C[C@H](C(C)C)CC2)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000015210050	574413871	/nfs/dbraw/zinc/41/38/71/574413871.db2.gz	IGHWKBGONDMTMG-PXAQALGRSA-N	-2	3	386.488	4.996	1	0	endogenous,in-man	GJAFHL
CC(C)C[C@@H]1C[C@@]2(CC[C@]3(C(C)C)C[C@@H]32)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000033831133	291139942	/nfs/dbraw/zinc/13/99/42/291139942.db2.gz	DRQVGVASTZKOLP-NYIVEISTSA-N	-2	3	386.488	4.830	1	0	biogenic,in-vitro	GJAFHL
CC(C)=CCC/C(C)=C\CC/C(C)=C/COC[P@](=O)([O-])CP(=O)([O-])[O-]	ZINC000027657338	207329010	/nfs/dbraw/zinc/32/90/10/207329010.db2.gz	NQSFGDNIHNVCHW-KKYJLSSQSA-N	-3	3	394.385	4.785	1	0	in-vitro	GJAFHL
CC(C)C[C@@H]1C[C@@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000038723883	571754403	/nfs/dbraw/zinc/75/44/03/571754403.db2.gz	IGHWKBGONDMTMG-LNPFQXMTSA-N	-2	3	386.488	4.996	1	0	endogenous,in-man	GJAFHL
CCOc1ccc(-c2snnc2-c2cc(CC)c([O-])c(Cl)c2[O-])cc1	ZINC000020257620	207185256	/nfs/dbraw/zinc/18/52/56/207185256.db2.gz	YLKROOFSLDEUBO-UHFFFAOYSA-N	-2	3	376.865	4.898	1	0		GJAFHL
O=P([O-])([O-])[C@H](c1cccc2ccccc21)[C@@H](O)c1ccc2ccccc2c1	ZINC000027876650	207332293	/nfs/dbraw/zinc/33/22/93/207332293.db2.gz	YEJKGNXDZNPHHC-FCHUYYIVSA-N	-2	3	378.364	4.945	1	0		GJAFHL
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@@H]12	ZINC000100772648	571815807	/nfs/dbraw/zinc/81/58/07/571815807.db2.gz	GCAXPYWXIWWHHT-GELOPYEKSA-N	-2	3	386.488	4.852	1	0	endogenous,in-man	GJAFHL
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@H]12	ZINC000000899569	574411092	/nfs/dbraw/zinc/41/10/92/574411092.db2.gz	GCAXPYWXIWWHHT-GRDTXPOLSA-N	-2	3	386.488	4.852	1	0	endogenous,in-man	GJAFHL
CC(C)=CCC/C(C)=C/CCCCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000013742037	221287140	/nfs/dbraw/zinc/28/71/40/221287140.db2.gz	BAQLMGVKBKYMNU-RVDMUPIBSA-N	-4	3	382.374	4.701	1	0		GJAFHL
CC(C)=CCc1c([O-])c(C(=O)c2ccc([O-])cc2)c([O-])c2c1OC(C)(C)C=C2	ZINC000005854369	206293074	/nfs/dbraw/zinc/29/30/74/206293074.db2.gz	QSVXAYSUSAXBGQ-UHFFFAOYSA-N	-3	3	380.440	4.727	1	0		GJAFHL
CCC[C@@H](CC(=O)[O-])c1c2c(c([O-])c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2	ZINC000033505345	560089114	/nfs/dbraw/zinc/08/91/14/560089114.db2.gz	JZWLSXINEVHWEP-AGIUHOORSA-N	-2	3	388.460	4.535	1	0	biogenic,in-vitro	GJAFHL
CC(C)C[C@H]1C[C@@]2(CC[C@]3(C(C)C)C[C@@H]32)Oc2c(C=O)c([O-])c(C=O)c([O-])c21	ZINC000033831134	291140350	/nfs/dbraw/zinc/14/03/50/291140350.db2.gz	DRQVGVASTZKOLP-UFTMPFERSA-N	-2	3	386.488	4.830	1	0	biogenic,in-vitro	GJAFHL
CCCCCC[C@H](Oc1ccc2c(c1)occ(-c1ccc([O-])cc1)c2=O)C(=O)[O-]	ZINC000013864246	207002383	/nfs/dbraw/zinc/00/23/83/207002383.db2.gz	LTNGSIABFWCSEX-FQEVSTJZSA-N	-2	3	396.439	4.968	1	0		GJAFHL