smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c(CC=C(C)C)cc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1CC=C(C)C	ZINC000000689728	291293601	/nfs/dbraw/zinc/29/36/01/291293601.db2.gz	JHEBMTRMMJXPTM-HSZRJFAPSA-N	-1	1	422.521	5.830	10	0	biogenic,in-vitro	HKAEMM
CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2	ZINC000003873159	291285776	/nfs/dbraw/zinc/28/57/76/291285776.db2.gz	HCNLDGTUMBOHKT-NRFANRHFSA-N	-1	1	408.494	5.527	10	0	biogenic,in-vitro	HKAEMM
CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc(CC=C(C)C)c1O	ZINC000004098005	291287366	/nfs/dbraw/zinc/28/73/66/291287366.db2.gz	LQHKFMYWTKORCE-QFIPXVFZSA-N	-1	1	408.494	5.527	10	0	biogenic,in-vivo	HKAEMM
CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2	ZINC000005158921	291285753	/nfs/dbraw/zinc/28/57/53/291285753.db2.gz	ZTEYEFPSJPSRRA-NRFANRHFSA-N	-1	1	424.493	5.233	10	0	biogenic	HKAEMM
CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])c(CC=C(C)C)c3O2)ccc1O	ZINC000005854691	291287335	/nfs/dbraw/zinc/28/73/35/291287335.db2.gz	BMIMEYWWZBBDCM-QHCPKHFHSA-N	-1	1	408.494	5.527	10	0	biogenic,in-vitro	HKAEMM
CC(C)=CCC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2	ZINC000013378636	291284328	/nfs/dbraw/zinc/28/43/28/291284328.db2.gz	XYIQIBWIEGCVQY-RWHUQTJRSA-N	-1	1	408.494	5.745	10	0	biogenic	HKAEMM
CC(C)=CCC[C@]1(C)C=Cc2c(O)c([C@@H]3CC(=O)c4c(O)cc([O-])cc4O3)ccc2O1	ZINC000014690609	291285273	/nfs/dbraw/zinc/28/52/73/291285273.db2.gz	PCZZLTRWCMPYNK-SQJMNOBHSA-N	-1	1	422.477	5.421	10	0	biogenic	HKAEMM
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c([C@@H]3CC(=O)c4c(O)cc([O-])cc4O3)ccc2O1	ZINC000014690611	291284991	/nfs/dbraw/zinc/28/49/91/291284991.db2.gz	PCZZLTRWCMPYNK-OFVILXPXSA-N	-1	1	422.477	5.421	10	0	biogenic	HKAEMM
CC(C)=CCC[C@]1(C)C=Cc2c(O)c([C@H]3CC(=O)c4c(O)cc([O-])cc4O3)ccc2O1	ZINC000014690613	291285295	/nfs/dbraw/zinc/28/52/95/291285295.db2.gz	PCZZLTRWCMPYNK-PXDATVDWSA-N	-1	1	422.477	5.421	10	0	biogenic,in-vitro	HKAEMM
CC(C)=CCC/C(C)=C\Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	ZINC000014711606	291284713	/nfs/dbraw/zinc/28/47/13/291284713.db2.gz	QTEIROMZFSIGNG-HGNLGIJWSA-N	-1	1	424.493	5.451	10	0	biogenic	HKAEMM
CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1O)O2	ZINC000014727515	291285783	/nfs/dbraw/zinc/28/57/83/291285783.db2.gz	ZTEYEFPSJPSRRA-OAQYLSRUSA-N	-1	1	424.493	5.233	10	0	biogenic,in-vitro	HKAEMM
CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1cc(O)cc(O)c1)O2	ZINC000014727551	560225300	/nfs/dbraw/zinc/22/53/00/560225300.db2.gz	OKBQXURKDRNMAB-NRFANRHFSA-N	-1	1	424.493	5.233	10	0	in-vitro	HKAEMM
CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3c4c(cc([O-])c3c(=O)c21)OC(C)(C)C=C4	ZINC000014951190	558681045	/nfs/dbraw/zinc/68/10/45/558681045.db2.gz	GDQXJMLXEYSICD-IBGZPJMESA-N	-1	1	418.445	5.455	10	0	endogenous,in-man	HKAEMM
CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3c4c(cc([O-])c3c(=O)c21)OC(C)(C)C=C4	ZINC000014951196	558680937	/nfs/dbraw/zinc/68/09/37/558680937.db2.gz	GDQXJMLXEYSICD-LJQANCHMSA-N	-1	1	418.445	5.455	10	0	endogenous,in-man	HKAEMM
CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCc1ccc(Cl)cc1Cl	ZINC000020175987	558343796	/nfs/dbraw/zinc/34/37/96/558343796.db2.gz	VCOFMLMWKFMAJK-IUXPMGMMSA-N	-1	1	424.305	5.295	10	0		HKAEMM
Cc1ccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000020367972	525425072	/nfs/dbraw/zinc/42/50/72/525425072.db2.gz	UGPDQTFMKAQAFD-BOPFTXTBSA-N	-1	1	405.928	5.435	10	0		HKAEMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCSc1ccc(C)cc1	ZINC000020368370	558358789	/nfs/dbraw/zinc/35/87/89/558358789.db2.gz	DCKZGCRNZQUJNN-PDGQHHTCSA-N	-1	1	417.577	5.504	10	0		HKAEMM
O=C([O-])c1ccc(CNCc2ccc(-c3ccc(Br)cc3Cl)o2)cc1	ZINC000020875677	558419209	/nfs/dbraw/zinc/41/92/09/558419209.db2.gz	UOVTVAHBGQNXPK-UHFFFAOYSA-N	-1	1	420.690	5.351	10	0		HKAEMM
Cc1cc(-c2ccc(CNCc3ccc(C(=O)[O-])cc3)o2)ccc1Br	ZINC000020875815	558419126	/nfs/dbraw/zinc/41/91/26/558419126.db2.gz	KGXFFWVHFJPHDX-UHFFFAOYSA-N	-1	1	400.272	5.006	10	0		HKAEMM
Cc1cc(Br)ccc1-c1ccc(CNCc2ccc(C(=O)[O-])cc2)o1	ZINC000020875945	558419203	/nfs/dbraw/zinc/41/92/03/558419203.db2.gz	LLPRSZNMWJSBQY-UHFFFAOYSA-N	-1	1	400.272	5.006	10	0		HKAEMM
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cc2ccccc2)c1[O-]	ZINC000048546752	569358685	/nfs/dbraw/zinc/35/86/85/569358685.db2.gz	URLWSQIXHUBCHK-UHFFFAOYSA-N	-1	1	406.696	6.196	10	0		HKAEMM
CC(C)=CCC/C(C)=C/Cc1c(O)ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)c1O	ZINC000059091391	291284706	/nfs/dbraw/zinc/28/47/06/291284706.db2.gz	QNPMSYLDWCXEOI-CEMXSPGASA-N	-1	1	424.493	5.451	10	0	biogenic,in-vitro	HKAEMM
COc1ccc(-c2ccccc2)c(NS(=O)(=O)c2cc([O-])c(Cl)cc2Cl)c1	ZINC000098052689	559126237	/nfs/dbraw/zinc/12/62/37/559126237.db2.gz	LIZVMVYXZWADCK-UHFFFAOYSA-N	-1	1	424.305	5.175	10	0	in-vitro	HKAEMM
CC(C)=CCC/C(C)=C/Cc1c(O)ccc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)c1O	ZINC000101773754	291284723	/nfs/dbraw/zinc/28/47/23/291284723.db2.gz	QNPMSYLDWCXEOI-CMBCZCRSSA-N	-1	1	424.493	5.451	10	0	biogenic	HKAEMM
O=C([O-])c1c(NC(=O)OCC2c3ccccc3-c3ccccc32)snc1C(F)F	ZINC000675077161	569263013	/nfs/dbraw/zinc/26/30/13/569263013.db2.gz	YRXLTRYZUJPXDX-UHFFFAOYSA-N	-1	1	416.405	5.140	10	0		HKAEMM
O=C([O-])c1c(C(F)F)[nH]sc1=NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000675077161	569263014	/nfs/dbraw/zinc/26/30/14/569263014.db2.gz	YRXLTRYZUJPXDX-UHFFFAOYSA-N	-1	1	416.405	5.140	10	0		HKAEMM