smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003830922	194362233	/nfs/dbraw/zinc/36/22/33/194362233.db2.gz	XDXDZDZNSLXDNA-ONQNDWGISA-N	0	3	497.500	1.020	40	10		JDCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@H](O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000005439942	524201302	/nfs/dbraw/zinc/20/13/02/524201302.db2.gz	PILBYTNNIUDJPF-QPPKKPFESA-N	0	3	485.489	1.070	40	10		JDCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@H](O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000005439936	524201685	/nfs/dbraw/zinc/20/16/85/524201685.db2.gz	PILBYTNNIUDJPF-HHZNLSNISA-N	0	3	485.489	1.070	40	10		JDCBHN
CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O	ZINC000100035140	569751741	/nfs/dbraw/zinc/75/17/41/569751741.db2.gz	QTTAMQDBAXDTBU-ONWRLUPVSA-N	0	3	483.657	1.858	40	10		JDCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@H](O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000005439938	524201750	/nfs/dbraw/zinc/20/17/50/524201750.db2.gz	PILBYTNNIUDJPF-WBCGZUNKSA-N	0	3	485.489	1.070	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000040555045	569830217	/nfs/dbraw/zinc/83/02/17/569830217.db2.gz	XDXDZDZNSLXDNA-LNJIVKIPSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000208016658	569874884	/nfs/dbraw/zinc/87/48/84/569874884.db2.gz	XDXDZDZNSLXDNA-SEYPQJSBSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000022061345	555868016	/nfs/dbraw/zinc/86/80/16/555868016.db2.gz	XDXDZDZNSLXDNA-ZDAQQMTJSA-N	0	3	497.500	1.020	40	10	in-vitro	JDCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@H](O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000005439944	524202054	/nfs/dbraw/zinc/20/20/54/524202054.db2.gz	PILBYTNNIUDJPF-HRXWPDLZSA-N	0	3	485.489	1.070	40	10		JDCBHN
COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(N(C)C)cc3)[C@@H]2O)CC1	ZINC000020463835	524561848	/nfs/dbraw/zinc/56/18/48/524561848.db2.gz	XVFIOGDDICWKDD-LFEPYJTBSA-N	0	3	468.598	1.526	40	10	biogenic,in-vitro	JDCBHN
CC(C)(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O	ZINC000100035107	569751755	/nfs/dbraw/zinc/75/17/55/569751755.db2.gz	LLSTUDZYAYCJKB-OFSRWKALSA-N	0	3	483.657	1.904	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000169302255	569868230	/nfs/dbraw/zinc/86/82/30/569868230.db2.gz	XDXDZDZNSLXDNA-WAUSPXMUSA-N	0	3	497.500	1.020	40	10	in-vitro	JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253386556	570095225	/nfs/dbraw/zinc/09/52/25/570095225.db2.gz	XDXDZDZNSLXDNA-ZBKBALEBSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003830923	194362192	/nfs/dbraw/zinc/36/21/92/194362192.db2.gz	XDXDZDZNSLXDNA-PGQYOSSBSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003830924	194362247	/nfs/dbraw/zinc/36/22/47/194362247.db2.gz	XDXDZDZNSLXDNA-NEDJOTIPSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000022061342	555868007	/nfs/dbraw/zinc/86/80/07/555868007.db2.gz	XDXDZDZNSLXDNA-OUMDZGKTSA-N	0	3	497.500	1.020	40	10	in-vitro	JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000043381742	563169721	/nfs/dbraw/zinc/16/97/21/563169721.db2.gz	XDXDZDZNSLXDNA-IKBNTCJRSA-N	0	3	497.500	1.020	40	10	in-vitro	JDCBHN
CC(=O)[C@@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000144197977	569867705	/nfs/dbraw/zinc/86/77/05/569867705.db2.gz	XDXDZDZNSLXDNA-DNLRRQDBSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253386554	570095221	/nfs/dbraw/zinc/09/52/21/570095221.db2.gz	XDXDZDZNSLXDNA-DSWUZSCDSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253636932	570105438	/nfs/dbraw/zinc/10/54/38/570105438.db2.gz	XDXDZDZNSLXDNA-HVFAMCEISA-N	0	3	497.500	1.020	40	10	in-vitro	JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003830925	194362228	/nfs/dbraw/zinc/36/22/28/194362228.db2.gz	XDXDZDZNSLXDNA-DPEISDRCSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000040555047	563145205	/nfs/dbraw/zinc/14/52/05/563145205.db2.gz	XDXDZDZNSLXDNA-IORCQPJQSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253386555	570095276	/nfs/dbraw/zinc/09/52/76/570095276.db2.gz	XDXDZDZNSLXDNA-UKWSNGRKSA-N	0	3	497.500	1.020	40	10		JDCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000253386553	570095292	/nfs/dbraw/zinc/09/52/92/570095292.db2.gz	XDXDZDZNSLXDNA-AMMFDBJPSA-N	0	3	497.500	1.020	40	10		JDCBHN