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@@H](C(=O)[O-])C[C@@H](C(=O)[O-])C1	ZINC000100494148	384644958	/nfs/dbraw/zinc/64/49/58/384644958.db2.gz	FTHDNRBKSLBLDA-KXGDERBTSA-N	-3	0	216.189	0.273	2	0		BCAFRL
COc1ccc(C([O-])=CC(=O)c2nnn[n-]2)cc1	ZINC000103139670	175052800	/nfs/dbraw/zinc/05/28/00/175052800.db2.gz	PTFAXEKKIZOLBN-UHFFFAOYSA-N	-2	0	246.226	0.664	1	0		BCAFRL
C[C@H](CCC(=O)N1CCC[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000026169023	176615121	/nfs/dbraw/zinc/61/51/21/176615121.db2.gz	HFEMSXUDDXCQCC-SFYZADRCSA-N	-2	0	243.259	0.563	1	0		BCAFRL
C=C(O[C@@H]1C=C(C(=O)[O-])CC[C@@H]1O)C(=O)[O-]	ZINC000028006666	187256013	/nfs/dbraw/zinc/25/60/13/187256013.db2.gz	PHVHDUXTKOMLIZ-JGVFFNPUSA-N	-2	0	228.200	0.136	1	0		BCAFRL
CCN(CC(=O)[O-])C(=O)[C@@H]1CCC[C@@H]1C(=O)[O-]	ZINC000027842471	169725992	/nfs/dbraw/zinc/72/59/92/169725992.db2.gz	BRZINYFFEHACFG-SFYZADRCSA-N	-2	0	243.259	0.420	1	0		BCAFRL
O=C([O-])CCC(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069488800	574416513	/nfs/dbraw/zinc/41/65/13/574416513.db2.gz	XGMDIFZZXPNZND-UHFFFAOYSA-N	-3	0	247.203	0.117	1	0	endogenous,in-vitro	BCAFRL
Cc1ncc(/C=C/C(=O)[O-])c(C(=O)[O-])c1O	ZINC000096909130	180123431	/nfs/dbraw/zinc/12/34/31/180123431.db2.gz	VWBKYAVAZGYJGJ-NSCUHMNNSA-N	-2	0	223.184	0.892	1	0		BCAFRL
NC(=O)c1cc(C(=O)CCC(=O)[O-])ccc1[O-]	ZINC000035923946	181287676	/nfs/dbraw/zinc/28/76/76/181287676.db2.gz	RRQYVNNOPPDDKA-UHFFFAOYSA-N	-2	0	237.211	0.539	1	0		BCAFRL
CCC(=O)CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000013491808	168209307	/nfs/dbraw/zinc/20/93/07/168209307.db2.gz	RGVRLDPGSDWVCN-UHFFFAOYSA-N	-3	0	248.064	0.192	1	0		BCAFRL
COc1ccc([P@](=O)([O-])CC(=O)[O-])cc1	ZINC000003626066	175201221	/nfs/dbraw/zinc/20/12/21/175201221.db2.gz	ZNKVKEWSMWAQTM-UHFFFAOYSA-N	-2	0	230.156	0.676	1	0		BCAFRL
CCC/C=C(\OP(=O)([O-])[O-])C(=O)[O-]	ZINC000013526277	560218623	/nfs/dbraw/zinc/21/86/23/560218623.db2.gz	LBHRVXNJFHUZKK-PLNGDYQASA-N	-3	0	210.122	0.864	1	0	in-vitro	BCAFRL
CN(CC(=O)[O-])C(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]	ZINC000027764199	172615435	/nfs/dbraw/zinc/61/54/35/172615435.db2.gz	ZOXFKVOHKJJSSB-HTQZYQBOSA-N	-2	0	243.259	0.420	1	0		BCAFRL
O=C([O-])C1N=C(c2cccc(O)c2)NC(=O)C1=O	ZINC000003583713	187246411	/nfs/dbraw/zinc/24/64/11/187246411.db2.gz	IUNIIGJVJCSRMN-UHFFFAOYSA-N	-2	0	248.194	0.546	1	0		BCAFRL
O=C([O-])c1ncccc1/C=C/[P@](=O)([O-])O	ZINC000013516418	187251048	/nfs/dbraw/zinc/25/10/48/187251048.db2.gz	KJGDWXBIOZTVCW-HWKANZROSA-N	-2	0	229.128	0.928	1	0		BCAFRL
O=C([O-])C(=O)c1c([O-])c(=O)[nH]c2ccccc21	ZINC000027558423	182421543	/nfs/dbraw/zinc/42/15/43/182421543.db2.gz	ZJSVMNIFCAPMIL-UHFFFAOYSA-N	-2	0	233.179	0.501	1	0		BCAFRL
CC(=O)c1ccc([N-]S(C)(=O)=O)c(O)c1	ZINC000103275883	188324052	/nfs/dbraw/zinc/32/40/52/188324052.db2.gz	PBEIRZIBJDQPAN-UHFFFAOYSA-N	-2	0	229.257	0.966	1	0		BCAFRL
O=C([O-])C1=C[C@H](OC(C(=O)[O-])C(=O)[O-])CCC1	ZINC000029229856	182428060	/nfs/dbraw/zinc/42/80/60/182428060.db2.gz	GDCNICQVNHOHQI-ZCFIWIBFSA-N	-3	0	244.199	0.104	1	0		BCAFRL
CCOC(=O)/C=C(/CC(=O)[O-])C(=O)[O-]	ZINC000095620587	170182358	/nfs/dbraw/zinc/18/23/58/170182358.db2.gz	ANIDMCPGEUWERH-PLNGDYQASA-N	-2	0	202.162	0.035	1	0	endogenous,in-man	BCAFRL
COc1cccc(C=O)c1OP(=O)([O-])[O-]	ZINC000012503432	175249149	/nfs/dbraw/zinc/24/91/49/175249149.db2.gz	CGEZBCISRKFHLZ-UHFFFAOYSA-N	-2	0	232.128	0.979	1	0	in-vivo	BCAFRL
O=C([O-])C=C(/C=C\C(=O)[O-])/C=C\C(=O)[O-]	ZINC000004629849	560198795	/nfs/dbraw/zinc/19/87/95/560198795.db2.gz	WKDXBDTUVVLFQV-CCAGOZQPSA-N	-3	0	212.157	0.279	1	0	in-vitro	BCAFRL
O=C([O-])c1nc(-c2ccco2)[nH]c(=O)c1[O-]	ZINC000003582036	188102015	/nfs/dbraw/zinc/10/20/15/188102015.db2.gz	PAQPHTZYNPKGGZ-UHFFFAOYSA-N	-2	0	222.156	0.434	1	0		BCAFRL
CC(=O)c1ccc([O-])cc1OS(=O)(=O)[O-]	ZINC000031706719	560089450	/nfs/dbraw/zinc/08/94/50/560089450.db2.gz	COXWPCPYWFBNJH-UHFFFAOYSA-N	-2	0	232.213	0.776	1	0	endogenous,in-man	BCAFRL
O=C([O-])/C=C/c1cccc(OS(=O)(=O)[O-])c1	ZINC000006092504	290755334	/nfs/dbraw/zinc/75/53/34/290755334.db2.gz	YPXHXDXMTWPQTO-SNAWJCMRSA-N	-2	0	244.224	0.966	1	0	biogenic,in-vitro	BCAFRL
Cc1ncc(OP(=O)([O-])[O-])c(C)c1O	ZINC000064574058	180169462	/nfs/dbraw/zinc/16/94/62/180169462.db2.gz	UQILZOYLWDDSEG-UHFFFAOYSA-N	-2	0	219.133	0.876	1	0		BCAFRL
Cc1cc(C[P@@](=O)([O-])O)cc(C(=O)[O-])n1	ZINC000013650389	178050575	/nfs/dbraw/zinc/05/05/75/178050575.db2.gz	HYNWZQYGQMZHNN-UHFFFAOYSA-N	-2	0	231.144	0.766	1	0		BCAFRL
COc1cc(C(=O)[O-])c(C(=O)[O-])c(OC)c1O	ZINC000014775586	174949748	/nfs/dbraw/zinc/94/97/48/174949748.db2.gz	XIRGECFTINXVQF-UHFFFAOYSA-N	-2	0	242.183	0.806	1	0		BCAFRL
COc1ccc2c(c1)c([O-])c(C(=O)[O-])c(=O)n2C	ZINC000040866958	175217998	/nfs/dbraw/zinc/21/79/98/175217998.db2.gz	FZWBKRMRGLKBHY-UHFFFAOYSA-N	-2	0	249.222	0.951	1	0		BCAFRL
C[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000026170883	175659388	/nfs/dbraw/zinc/65/93/88/175659388.db2.gz	VCEONNJJOZVVIA-JGVFFNPUSA-N	-2	0	243.259	0.563	1	0		BCAFRL
CCC/C=C(/OP(=O)([O-])[O-])C(=O)[O-]	ZINC000013526280	560218658	/nfs/dbraw/zinc/21/86/58/560218658.db2.gz	LBHRVXNJFHUZKK-SNAWJCMRSA-N	-3	0	210.122	0.864	1	0	in-vitro	BCAFRL
O=C([O-])CCC(=O)N1CCCC1C(=O)[O-]	ZINC000069488822	574416535	/nfs/dbraw/zinc/41/65/35/574416535.db2.gz	VVEHKIVTYLISGA-UHFFFAOYSA-N	-2	0	215.205	0.759	1	0	endogenous,in-vitro	BCAFRL
CC(C)C(NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488841	574416542	/nfs/dbraw/zinc/41/65/42/574416542.db2.gz	YIULLQLJBHBBDS-UHFFFAOYSA-N	-2	0	217.221	0.909	1	0	endogenous,in-vitro	BCAFRL
Cc1cc([O-])oc2nnc(CC(=O)[O-])c1-2	ZINC000100933923	178204629	/nfs/dbraw/zinc/20/46/29/178204629.db2.gz	IEIDRHWIBSGECV-UHFFFAOYSA-N	-2	0	208.173	0.816	1	0		BCAFRL
C=C(O[C@@H]1C=C(C(=O)[O-])CC[C@H]1O)C(=O)[O-]	ZINC000028006662	188110316	/nfs/dbraw/zinc/11/03/16/188110316.db2.gz	PHVHDUXTKOMLIZ-HTQZYQBOSA-N	-2	0	228.200	0.136	1	0		BCAFRL
O=C([O-])C(=O)CC(=O)C=C([O-])c1ccccn1	ZINC000100063231	188149537	/nfs/dbraw/zinc/14/95/37/188149537.db2.gz	BYCBWIGGSIQBFE-UHFFFAOYSA-N	-2	0	235.195	0.267	1	0		BCAFRL
C[C@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013538141	176600233	/nfs/dbraw/zinc/60/02/33/176600233.db2.gz	HZNHVGDPAISWIY-RQJHMYQMSA-N	-2	0	229.232	0.173	1	0		BCAFRL
CCN(CC(=O)[O-])C(=O)[C@@H]1CCC[C@H]1C(=O)[O-]	ZINC000027842490	169725785	/nfs/dbraw/zinc/72/57/85/169725785.db2.gz	BRZINYFFEHACFG-HTQZYQBOSA-N	-2	0	243.259	0.420	1	0		BCAFRL
C[C@H](CC(=O)N1CCC[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000027769493	176599412	/nfs/dbraw/zinc/59/94/12/176599412.db2.gz	PSFVZNPOAGFUFH-RQJHMYQMSA-N	-2	0	229.232	0.173	1	0		BCAFRL
Cc1cccnc1C1=NC(C(=O)[O-])C(=O)C(=O)[N-]1	ZINC000084704481	179356151	/nfs/dbraw/zinc/35/61/51/179356151.db2.gz	JWIHAEWYLOKBGZ-UHFFFAOYSA-N	-2	0	247.210	0.544	1	0		BCAFRL
Cc1ncc(CCC(=O)[O-])c(C(=O)[O-])c1O	ZINC000096909129	180138004	/nfs/dbraw/zinc/13/80/04/180138004.db2.gz	WTOGZNFFNWMABF-UHFFFAOYSA-N	-2	0	225.200	0.811	1	0		BCAFRL
Cc1sc(C(=O)[O-])c2[n-]nnc(=O)c12	ZINC000005800398	180557607	/nfs/dbraw/zinc/55/76/07/180557607.db2.gz	GBPLKRVQBDWAET-UHFFFAOYSA-N	-2	0	211.202	0.386	1	0		BCAFRL
C/C(=C\Cn1cnc(C(=O)[O-])n1)CCC(=O)[O-]	ZINC000027996330	188110375	/nfs/dbraw/zinc/11/03/75/188110375.db2.gz	QVGSUGYDNUCFPA-QPJJXVBHSA-N	-2	0	239.231	0.787	1	0		BCAFRL