smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2cccc3ccccc32)c([O-])c(O)c1[O-]	ZINC000029151224	563098215	/nfs/dbraw/zinc/09/82/15/563098215.db2.gz	PZNPHSABNYIWKY-UHFFFAOYSA-N	-2	0	476.484	6.211	1	10		JKCFRL
COc1cc(=O)c2c([O-])c3cc(CC=C(C)C)c([O-])c(O)c3oc-2c1C/C=C(\C)CCC=C(C)C	ZINC000059086267	563208827	/nfs/dbraw/zinc/20/88/27/563208827.db2.gz	IFIXCYWLTZMGQX-WOJGMQOQSA-N	-2	0	478.585	6.816	1	10		JKCFRL
O=C([O-])CCSc1cc([N-]S(=O)(=O)c2cccc3ccccc32)c2ccccc2c1O	ZINC000008870791	562955206	/nfs/dbraw/zinc/95/52/06/562955206.db2.gz	STVMIXLVZWQSAA-UHFFFAOYSA-N	-2	0	453.541	5.066	1	10		JKCFRL
CC(C)=CCCC(C)=CCc1c([O-])c(O)c(CC=C(C)C)c2c(O)c3c([O-])cc(=O)cc-3oc12	ZINC000015120666	571732299	/nfs/dbraw/zinc/73/22/99/571732299.db2.gz	GPHYDWLQZOOUFR-LICLKQGHSA-N	-2	0	464.558	6.513	1	10	endogenous,in-man	JKCFRL
CC(C)=CCCC(C)=CCc1c(O)c([O-])cc2oc3cc(O)c(CC=C(C)C)c(=O)c-3c([O-])c21	ZINC000013393282	562962196	/nfs/dbraw/zinc/96/21/96/562962196.db2.gz	YACCKSNWKYYRID-LICLKQGHSA-N	-2	0	464.558	6.513	1	10	biogenic,in-vitro	JKCFRL
CC(C)=CCCC(C)=CCc1c([O-])c(O)cc2c(O)c3c([O-])c(CC=C(C)C)c(=O)cc-3oc21	ZINC000015253951	563011487	/nfs/dbraw/zinc/01/14/87/563011487.db2.gz	QRQRZDHZRAXLKZ-LICLKQGHSA-N	-2	0	464.558	6.513	1	10	biogenic,in-vitro	JKCFRL
O=S(=O)([N-]c1cc(Cl)c([O-])c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000040939037	563158603	/nfs/dbraw/zinc/15/86/03/563158603.db2.gz	ACWHRFLYYZPVJJ-UHFFFAOYSA-N	-2	0	454.175	5.537	1	10		JKCFRL
Cc1csc([N-]S(=O)(=O)c2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)cc2)c1C	ZINC000044201682	563171881	/nfs/dbraw/zinc/17/18/81/563171881.db2.gz	DKUQAKGWVGGSBA-BBJJLJPOSA-N	-2	0	467.576	5.041	1	10		JKCFRL
CC(C)=CCC/C(C)=C/Cc1c(=O)cc2oc3c(cc(O)c([O-])c3CC=C(C)C)c(O)c-2c1[O-]	ZINC000015253948	560229600	/nfs/dbraw/zinc/22/96/00/560229600.db2.gz	PWWHMSASQNNPJB-LICLKQGHSA-N	-2	0	464.558	6.513	1	10	biogenic,in-vitro	JKCFRL
CCOc1nn(-c2ccc(C)c(C)c2)c([O-])c1N=Nc1c(O)cc(S(=O)(=O)[O-])c2ccccc21	ZINC000003976422	562931351	/nfs/dbraw/zinc/93/13/51/562931351.db2.gz	AZJLPOMBLDBEII-OCOZRVBESA-N	-2	0	482.518	5.114	1	10		JKCFRL
O=c1cc(-c2ccccc2Cl)oc2c([N-]S(=O)(=O)c3ccccc3C(F)(F)F)ccc([O-])c12	ZINC000013879124	563004223	/nfs/dbraw/zinc/00/42/23/563004223.db2.gz	NWVZDHBLPHJVMB-UHFFFAOYSA-N	-2	0	495.862	5.639	3	10		JKCFRL
O=C(Nc1ccc(F)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028870661	563084125	/nfs/dbraw/zinc/08/41/25/563084125.db2.gz	NYYLFNZFRMJLQH-UHFFFAOYSA-N	-2	0	489.739	5.545	1	10		JKCFRL
CC(C)=CCc1c([O-])c(O)c(CC=C(C)C)c2c(O)c3c([O-])c(CCC(C)(C)O)c(=O)cc-3oc12	ZINC000095486191	560061692	/nfs/dbraw/zinc/06/16/92/560061692.db2.gz	RVNLEEKNNJWINH-UHFFFAOYSA-N	-2	0	482.573	5.490	1	10	biogenic,in-vitro	JKCFRL
CCCCCc1cc2ccc3c(O)c4c(cc3c2c(O)c1C(=O)[O-])C(=O)c1cc([O-])cc(O)c1C4=O	ZINC000013376476	560215550	/nfs/dbraw/zinc/21/55/50/560215550.db2.gz	NJGDHHRUAFIFFQ-UHFFFAOYSA-N	-2	0	486.476	5.022	1	10	in-vitro	JKCFRL
CCc1ccc(S(=O)(=O)[N-]c2ccc([O-])c3c(=O)cc(-c4ccccc4Cl)oc23)cc1	ZINC000013879110	563004193	/nfs/dbraw/zinc/00/41/93/563004193.db2.gz	REBAPJFKOYTSMA-UHFFFAOYSA-N	-2	0	455.919	5.182	3	10		JKCFRL
COc1cc(=O)c2c([O-])c3c(CC=C(C)C)cc([O-])c(O)c3oc-2c1C/C=C(\C)CCC=C(C)C	ZINC000043059657	563165551	/nfs/dbraw/zinc/16/55/51/563165551.db2.gz	OXPFVHBUHXXECD-WOJGMQOQSA-N	-2	0	478.585	6.816	1	10		JKCFRL
CC(C)=CCC/C(C)=C/Cc1c(=O)c(CC=C(C)C)c([O-])c2c(O)c3cc(O)c([O-])cc3oc1-2	ZINC000053313135	563205815	/nfs/dbraw/zinc/20/58/15/563205815.db2.gz	ZSAZEWMZIUEOKG-LICLKQGHSA-N	-2	0	464.558	6.513	1	10		JKCFRL
CC(C)=CCc1cc2c([O-])c3c(=O)c(CC=C(C)C)c(O)c(CC=C(C)C)c-3oc2c(O)c1[O-]	ZINC000014763943	519442975	/nfs/dbraw/zinc/44/29/75/519442975.db2.gz	UVAAZIOBAWMBHC-UHFFFAOYSA-N	-2	0	464.558	6.295	1	10		JKCFRL
O=C(OC/C=C\c1ccccc1)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028951435	563087135	/nfs/dbraw/zinc/08/71/35/563087135.db2.gz	BLNPAZMYBUECNX-TWGQIWQCSA-N	-2	0	478.353	5.370	1	10		JKCFRL