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([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1	ZINC000005851130	581102073	/nfs/dbraw/zinc/10/20/73/581102073.db2.gz	KRZHNRULRHECRF-JQCUSGDOSA-N	-2	0	228.200	-0.380	1	0	in-vivo	BBAFRL
O=C([O-])[C@H]1C[C@@]2(C(=O)[O-])C=C[C@@H](O)[C@H](C2)O1	ZINC000006361569	560205650	/nfs/dbraw/zinc/20/56/50/560205650.db2.gz	KRZHNRULRHECRF-JTGULSINSA-N	-2	0	228.200	-0.380	1	0	in-vitro	BBAFRL
O=C([O-])[C@H]1C[C@@]2(C(=O)[O-])C=C[C@H](O)[C@H](C2)O1	ZINC000006361570	560205643	/nfs/dbraw/zinc/20/56/43/560205643.db2.gz	KRZHNRULRHECRF-CLIVKXMMSA-N	-2	0	228.200	-0.380	1	0	in-vitro	BBAFRL
C[C@H]1C[C@@H](S(=O)(=O)[O-])N[C@@H]1C(=O)[O-]	ZINC000012501791	177338690	/nfs/dbraw/zinc/33/86/90/177338690.db2.gz	PZCKFQRRNSACOM-LMVFSUKVSA-N	-2	0	209.223	-0.717	1	0	in-vivo	BBAFRL
C[NH+](C)CCO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000012503144	187250661	/nfs/dbraw/zinc/25/06/61/187250661.db2.gz	QGKJQRINUQGSJM-UHFFFAOYSA-N	-2	0	249.096	-0.226	1	0	in-vivo	BBAFRL
CCOC(=O)C(O)(CC(=O)[O-])CC(=O)[O-]	ZINC000013398029	170188547	/nfs/dbraw/zinc/18/85/47/170188547.db2.gz	XEPYYAIOLTWOON-UHFFFAOYSA-N	-2	0	220.177	-0.770	1	0		BBAFRL
CC(C)OC(=O)C(O)(CC(=O)[O-])CC(=O)[O-]	ZINC000013398042	188106476	/nfs/dbraw/zinc/10/64/76/188106476.db2.gz	VRBUFFFVTDWWMY-UHFFFAOYSA-N	-2	0	234.204	-0.382	1	0	endogenous,in-man	BBAFRL
O=C([O-])C(=O)CC1(C(=O)[O-])CCS(=O)CC1	ZINC000013539788	560219035	/nfs/dbraw/zinc/21/90/35/560219035.db2.gz	HAMRDPXCYXXHDV-UHFFFAOYSA-N	-2	0	248.256	-0.356	1	0	in-vitro	BBAFRL
O=C([O-])C(=O)C[C@]1(C(=O)[O-])C=C[S@@](=O)CC1	ZINC000013539790	560219002	/nfs/dbraw/zinc/21/90/02/560219002.db2.gz	CASDQHBWCWAVHW-FVMDXXJSSA-N	-2	0	246.240	-0.233	1	0	in-vitro	BBAFRL
O=C([O-])CC[C@H]1C(=O)C=C(C(=O)[O-])NC1=O	ZINC000017952885	571739664	/nfs/dbraw/zinc/73/96/64/571739664.db2.gz	PAKGMMKOUIXEKV-BYPYZUCNSA-N	-2	0	227.172	-0.025	1	0	endogenous,in-man	BBAFRL
[NH2+]=C(CP(=O)([O-])[O-])NCCC(=O)[O-]	ZINC000025979100	181185190	/nfs/dbraw/zinc/18/51/90/181185190.db2.gz	UFRHJDYSEPPTTJ-UHFFFAOYSA-N	-2	0	210.126	-0.794	1	0		BBAFRL
O=C([O-])[C@@H]1[C@H]2CC[C@H](C(=O)O2)[C@@H]1C(=O)[O-]	ZINC000026667819	182836639	/nfs/dbraw/zinc/83/66/39/182836639.db2.gz	MKDNIRLOBRPWKP-BGPJRJDNSA-N	-2	0	214.173	-0.277	1	0		BBAFRL
O=C([O-])C(CC[C@@H](O)c1nc[nH]n1)C(=O)[O-]	ZINC000027628262	188464843	/nfs/dbraw/zinc/46/48/43/188464843.db2.gz	GMZOIRBEINPKMU-RXMQYKEDSA-N	-2	0	229.192	-0.596	1	0		BBAFRL
O=C([O-])[C@]1(O)CS[C@@](O)(C(=O)[O-])CS1	ZINC000028825349	182525000	/nfs/dbraw/zinc/52/50/00/182525000.db2.gz	GYZMXMSJOZUNEQ-OLQVQODUSA-N	-2	0	240.258	-0.987	1	0		BBAFRL
O=C([O-])[C@@H](O)c1cccc([C@H](O)C(=O)[O-])c1	ZINC000028979316	182503506	/nfs/dbraw/zinc/50/35/06/182503506.db2.gz	YSUHBROHWRSYSF-YUMQZZPRSA-N	-2	0	226.184	-0.077	1	0		BBAFRL
C[P@@](=O)([O-])N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034279157	188061231	/nfs/dbraw/zinc/06/12/31/188061231.db2.gz	XVXVUGZUKCQIOK-SCSAIBSYSA-N	-3	0	225.137	-0.291	1	0	in-vitro	BBAFRL
CNC(=O)CC[C@@H](CC(=O)C(=O)[O-])C(=O)[O-]	ZINC000040953749	173263882	/nfs/dbraw/zinc/26/38/82/173263882.db2.gz	ALEWEXUFGLXFPP-YFKPBYRVSA-N	-2	0	231.204	-0.743	1	0		BBAFRL
CNC(=O)CC[C@H](CC(=O)C(=O)[O-])C(=O)[O-]	ZINC000040953751	173263232	/nfs/dbraw/zinc/26/32/32/173263232.db2.gz	ALEWEXUFGLXFPP-RXMQYKEDSA-N	-2	0	231.204	-0.743	1	0		BBAFRL
NC(=O)CC(NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488790	574416511	/nfs/dbraw/zinc/41/65/11/574416511.db2.gz	WLYYCEUAWWLCSA-UHFFFAOYSA-N	-2	0	232.192	-0.872	1	0	endogenous,in-vitro	BBAFRL
O=C([O-])CCC(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069488792	574416524	/nfs/dbraw/zinc/41/65/24/574416524.db2.gz	SKAZSAFHXUIAQY-UHFFFAOYSA-N	-3	0	233.176	-0.273	1	0	endogenous,in-vitro	BBAFRL
NC(=O)CCC(NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488797	574416525	/nfs/dbraw/zinc/41/65/25/574416525.db2.gz	XIIWNYCZXYMFBX-UHFFFAOYSA-N	-2	0	246.219	-0.482	1	0	endogenous,in-vitro	BBAFRL
O=C([O-])CCC(=O)NC(CO)C(=O)[O-]	ZINC000069488824	574416528	/nfs/dbraw/zinc/41/65/28/574416528.db2.gz	RYOKZXMQQQLQNO-UHFFFAOYSA-N	-2	0	205.166	-0.755	1	0	endogenous,in-vitro	BBAFRL
C[C@@H](O)C(NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488829	574416539	/nfs/dbraw/zinc/41/65/39/574416539.db2.gz	IWRDKLDZJZANLM-SCSAIBSYSA-N	-2	0	219.193	-0.367	1	0	endogenous,in-vitro	BBAFRL
C[C@H](O)C(NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488830	574416534	/nfs/dbraw/zinc/41/65/34/574416534.db2.gz	IWRDKLDZJZANLM-BYPYZUCNSA-N	-2	0	219.193	-0.367	1	0	endogenous,in-vitro	BBAFRL
O=C([O-])[C@]1(O)CS[C@](O)(C(=O)[O-])CS1	ZINC000095593637	188320096	/nfs/dbraw/zinc/32/00/96/188320096.db2.gz	GYZMXMSJOZUNEQ-WDSKDSINSA-N	-2	0	240.258	-0.987	1	0		BBAFRL
CN(C)C(=O)CC[C@@H](CC(=O)C(=O)[O-])C(=O)[O-]	ZINC000095594854	172361135	/nfs/dbraw/zinc/36/11/35/172361135.db2.gz	ODUFWSVEINQOTM-LURJTMIESA-N	-2	0	245.231	-0.401	1	0		BBAFRL
CN(C)C(=O)CC[C@H](CC(=O)C(=O)[O-])C(=O)[O-]	ZINC000095594855	172361147	/nfs/dbraw/zinc/36/11/47/172361147.db2.gz	ODUFWSVEINQOTM-ZCFIWIBFSA-N	-2	0	245.231	-0.401	1	0		BBAFRL
O=C([O-])CC[C@@H]1C(=O)C=C(C(=O)[O-])NC1=O	ZINC000100361770	571803079	/nfs/dbraw/zinc/80/30/79/571803079.db2.gz	PAKGMMKOUIXEKV-SCSAIBSYSA-N	-2	0	227.172	-0.025	1	0	endogenous,in-man	BBAFRL
[NH3+][C@@]1(C(=O)[O-])C[C@](C(=O)[O-])([C@@H]2C[C@H]2C(=O)[O-])C1	ZINC000100915620	181602571	/nfs/dbraw/zinc/60/25/71/181602571.db2.gz	NODBIMHNHGDOAW-YSUNZFGCSA-N	-2	0	243.215	-0.646	1	0		BBAFRL
[NH3+][C@@]1(C(=O)[O-])C[C@](C(=O)[O-])([C@@H]2C[C@@H]2C(=O)[O-])C1	ZINC000100915625	181602565	/nfs/dbraw/zinc/60/25/65/181602565.db2.gz	NODBIMHNHGDOAW-NJRKRBMHSA-N	-2	0	243.215	-0.646	1	0		BBAFRL
[NH3+][C@@]1(C(=O)[O-])C[C@@](C(=O)[O-])([C@@H]2C[C@H]2C(=O)[O-])C1	ZINC000101337441	181603365	/nfs/dbraw/zinc/60/33/65/181603365.db2.gz	NODBIMHNHGDOAW-FCTYKYKCSA-N	-2	0	243.215	-0.646	1	0		BBAFRL
[NH3+][C@@]1(C(=O)[O-])C[C@@](C(=O)[O-])([C@@H]2C[C@@H]2C(=O)[O-])C1	ZINC000101337447	181603516	/nfs/dbraw/zinc/60/35/16/181603516.db2.gz	NODBIMHNHGDOAW-FBFBHZLOSA-N	-2	0	243.215	-0.646	1	0		BBAFRL
O=C([O-])[C@H]1[C@@H]2CC[C@@H](C(=O)O2)[C@@H]1C(=O)[O-]	ZINC000169371754	188338108	/nfs/dbraw/zinc/33/81/08/188338108.db2.gz	MKDNIRLOBRPWKP-VANKVMQKSA-N	-2	0	214.173	-0.277	1	0		BBAFRL
O=C([O-])[C@@H]1[C@H]2CC(=O)[C@H](C2=O)[C@@H]1C(=O)[O-]	ZINC000195515635	188176562	/nfs/dbraw/zinc/17/65/62/188176562.db2.gz	HMRHDYJPOIFZBZ-DWHNIHCWSA-N	-2	0	212.157	-0.824	1	0		BBAFRL
O=C([O-])COCCOCCOC(=O)[O-]	ZINC000086862475	385054424	/nfs/dbraw/zinc/05/44/24/385054424.db2.gz	XZVNZYZZRYBAAX-UHFFFAOYSA-N	-2	0	208.166	-0.201	2	0		BBAFRL
O=S(=O)([O-])C1(S(=O)(=O)[O-])C=CC=CC1	ZINC000205462353	348524405	/nfs/dbraw/zinc/52/44/05/348524405.db2.gz	MXEYATRDDUPULL-UHFFFAOYSA-N	-2	0	240.258	-0.026	2	0		BBAFRL