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)CCCCCCCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1	ZINC000014593466	563005964	/nfs/dbraw/zinc/00/59/64/563005964.db2.gz	NGWLEVXPPLCHNC-UHFFFAOYSA-N	-2	0	480.645	5.539	10	0		JKAERL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000095586500	569727881	/nfs/dbraw/zinc/72/78/81/569727881.db2.gz	PAIBKVQNJKUVCE-HCXGXNEWSA-N	-2	0	486.693	6.298	10	0	biogenic	JKAERL
O=C([O-])CCC1(CCC(=O)[O-])c2cc(Br)ccc2-c2ccc(Br)cc21	ZINC000114982693	569862788	/nfs/dbraw/zinc/86/27/88/569862788.db2.gz	LZWOEPHIZWZPPV-UHFFFAOYSA-N	-2	0	468.141	5.208	10	0		JKAERL
O=C([O-])C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc([N-]c4ccc(F)c(F)c4)o3)cc2)CC1	ZINC000245240199	570057963	/nfs/dbraw/zinc/05/79/63/570057963.db2.gz	NGEBYTLALFOQKI-HDJSIYSDSA-N	-2	0	456.449	5.092	10	0	in-vitro	JKAERL
CC(C)(CCCCCCCCCCC(C)(C)C(Cl)(Cl)C(=O)[O-])C(Cl)(Cl)C(=O)[O-]	ZINC000003793061	562928197	/nfs/dbraw/zinc/92/81/97/562928197.db2.gz	DSJYFRKQISHNGE-UHFFFAOYSA-N	-2	0	480.300	7.457	10	0		JKAERL
O=C([O-])c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)[O-])c3)c(Br)c2)ccc1O	ZINC000001548661	562921106	/nfs/dbraw/zinc/92/11/06/562921106.db2.gz	ZVECSLHUCRIBDY-WMWQKROPSA-N	-2	0	481.298	5.598	10	0		JKAERL
[O-]c1c(Cl)cc(Cl)cc1-c1c(Cl)cc(Cl)c(Oc2ccc(Cl)cc2Cl)c1[O-]	ZINC000013312540	562962041	/nfs/dbraw/zinc/96/20/41/562962041.db2.gz	AHLSIYMTIQLHAO-UHFFFAOYSA-N	-2	0	484.977	8.478	10	0		JKAERL
CC(=O)CC[C@@H]1[C@H]([C@@H]2C(=O)CC[C@]2(C)[C@@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2[O-])C1(C)C	ZINC000033973265	569639429	/nfs/dbraw/zinc/63/94/29/569639429.db2.gz	KGPNGYABEKLGJP-LUTMTBRBSA-N	-2	0	486.605	5.185	10	0	endogenous,in-man	JKAERL
CC(=O)CC[C@@H]1[C@H]([C@@H]2C(=O)CC[C@]2(C)[C@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2[O-])C1(C)C	ZINC000098214457	569751025	/nfs/dbraw/zinc/75/10/25/569751025.db2.gz	KGPNGYABEKLGJP-FXYQFJFOSA-N	-2	0	486.605	5.185	10	0	endogenous,in-man	JKAERL
COc1ccc(/C=C\CCCCOc2cccc(OCCCCC(=O)[O-])c2CCC(=O)[O-])cc1	ZINC000014953678	560227992	/nfs/dbraw/zinc/22/79/92/560227992.db2.gz	JOPSSWGWLCLPPF-WTKPLQERSA-N	-2	0	470.562	5.609	10	0	in-vitro	JKAERL
C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	ZINC000008219880	562938960	/nfs/dbraw/zinc/93/89/60/562938960.db2.gz	ITPLBNCCPZSWEU-NBOAAFDKSA-N	-3	0	456.497	6.598	10	0	endogenous,in-man	JKAERL
O=C([O-])CCSC(SCCC(=O)[O-])c1ccccc1CCCCCCCCc1ccccc1	ZINC000031414408	563107928	/nfs/dbraw/zinc/10/79/28/563107928.db2.gz	HPDCVSUTOBCBFF-UHFFFAOYSA-N	-2	0	488.715	7.227	10	0		JKAERL
Cc1ccc2oc(=O)c(C(c3ccccc3Cl)c3c([O-])c4cc(C)ccc4oc3=O)c([O-])c2c1	ZINC000008453188	569591324	/nfs/dbraw/zinc/59/13/24/569591324.db2.gz	FLENNSRCMXYPLA-UHFFFAOYSA-N	-2	0	474.896	5.761	10	0		JKAERL
O=C([O-])c1ccccc1C(=O)Nc1ccc(-c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1	ZINC000008952468	554836037	/nfs/dbraw/zinc/83/60/37/554836037.db2.gz	QZBIODHYEQKCLZ-UHFFFAOYSA-N	-2	0	480.476	5.255	10	0		JKAERL
C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	ZINC000008219883	562938938	/nfs/dbraw/zinc/93/89/38/562938938.db2.gz	ITPLBNCCPZSWEU-PFIWFTBQSA-N	-3	0	456.497	6.598	10	0	endogenous,in-man	JKAERL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000034582550	563113804	/nfs/dbraw/zinc/11/38/04/563113804.db2.gz	PAIBKVQNJKUVCE-JUENUIDLSA-N	-2	0	486.693	6.298	10	0	in-vitro	JKAERL
O=C([O-])c1ccccc1-c1c2cc(Br)c([O-])cc2oc2cc(=O)c(Br)cc1-2	ZINC000044559728	563172838	/nfs/dbraw/zinc/17/28/38/563172838.db2.gz	GIJNFKWSCFIBSJ-UHFFFAOYSA-N	-2	0	490.103	5.494	10	0		JKAERL
O=C([O-])CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)[O-]	ZINC000004217338	562932857	/nfs/dbraw/zinc/93/28/57/562932857.db2.gz	PZIFPMYXXCAOCC-JWQCQUIFSA-N	-2	0	458.620	5.507	10	0	in-man	JKAERL
C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CCC[C@H](C)CCC[C@H](C)CCCC(C)C	ZINC000008219878	562938953	/nfs/dbraw/zinc/93/89/53/562938953.db2.gz	ITPLBNCCPZSWEU-PYDDKJGSSA-N	-3	0	456.497	6.598	10	0	endogenous,in-man	JKAERL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000012494532	562960360	/nfs/dbraw/zinc/96/03/60/562960360.db2.gz	AXDXVEYHEODSPN-HVATVPOCSA-N	-2	0	456.645	5.334	10	0	endogenous,in-man	JKAERL
CC(=O)CC[C@@H]1[C@H]([C@H]2C(=O)CC[C@]2(C)[C@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2[O-])C1(C)C	ZINC000038749381	563135361	/nfs/dbraw/zinc/13/53/61/563135361.db2.gz	KGPNGYABEKLGJP-XTZMCNFWSA-N	-2	0	486.605	5.185	10	0	biogenic	JKAERL
C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	ZINC000008219882	562938945	/nfs/dbraw/zinc/93/89/45/562938945.db2.gz	ITPLBNCCPZSWEU-IHKHCKEISA-N	-3	0	456.497	6.598	10	0	endogenous,in-man	JKAERL
CC(=O)CC[C@@H]1[C@H]([C@H]2C(=O)CC[C@]2(C)[C@@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2[O-])C1(C)C	ZINC000033973264	563111512	/nfs/dbraw/zinc/11/15/12/563111512.db2.gz	KGPNGYABEKLGJP-IGTSPWJPSA-N	-2	0	486.605	5.185	10	0	biogenic	JKAERL