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-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N2	ZINC000004131735	304253705	/nfs/dbraw/zinc/25/37/05/304253705.db2.gz	RKSORIGFRQYENG-VDDIYKPWSA-N	-2	0	259.261	1.923	50	10		CDCARL
O=C(CSc1nccc(=O)[nH]1)c1ccc(O)c(O)c1	ZINC000016052660	356430542	/nfs/dbraw/zinc/43/05/42/356430542.db2.gz	UXKASPYNPHMQQJ-UHFFFAOYSA-N	-2	0	278.289	1.156	50	10		CDCARL
CCOc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000000267286	169592419	/nfs/dbraw/zinc/59/24/19/169592419.db2.gz	QLXRJOLXRYOJDM-UHFFFAOYSA-N	-2	0	253.254	1.061	50	10		CDCARL
O=C([O-])C1=NC(=O)N[C@@H](c2cc(Cl)ccc2O)C1	ZINC000000168064	355892757	/nfs/dbraw/zinc/89/27/57/355892757.db2.gz	OZNAIHQOZVSJTB-SSDOTTSWSA-N	-2	0	268.656	1.368	50	10		CDCARL
O=C([O-])c1[n-]n(-c2ccc(Cl)cc2)c(=O)c1CCO	ZINC000100850293	358835813	/nfs/dbraw/zinc/83/58/13/358835813.db2.gz	QGQJMJIVJHVHON-VIFPVBQESA-N	-2	0	282.683	1.126	50	10		CDCARL
O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)[O-])N2	ZINC000004131741	304253652	/nfs/dbraw/zinc/25/36/52/304253652.db2.gz	RKSORIGFRQYENG-KBVBSXBZSA-N	-2	0	259.261	1.923	50	10		CDCARL
O=C([O-])c1cc2c(cc1C(=O)[O-])C(=O)c1ccccc1C2=O	ZINC000004582840	304228595	/nfs/dbraw/zinc/22/85/95/304228595.db2.gz	PSHVQIKBLXBIQJ-UHFFFAOYSA-N	-2	0	296.234	1.858	50	10		CDCARL
CC1=NNC(=O)C1=CNc1cc(Cl)ccc1O	ZINC000100151350	363509114	/nfs/dbraw/zinc/50/91/14/363509114.db2.gz	YBSUCKWZHIFPRY-VMPITWQZSA-N	-2	0	251.673	1.847	50	10		CDCARL
O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000004098704	304226028	/nfs/dbraw/zinc/22/60/28/304226028.db2.gz	FCDLCPWAQCPTKC-UHFFFAOYSA-N	-3	0	284.223	1.571	50	10	endogenous,in-man	CDCARL
O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)[O-])N2	ZINC000012318238	304253620	/nfs/dbraw/zinc/25/36/20/304253620.db2.gz	RKSORIGFRQYENG-LNLATYFQSA-N	-2	0	259.261	1.923	50	10		CDCARL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1O	ZINC000000207340	355896664	/nfs/dbraw/zinc/89/66/64/355896664.db2.gz	AVIOICZIPMVMFG-UHFFFAOYSA-N	-2	0	299.329	1.953	50	10		CDCARL
COc1ccc(N(CCC(=O)[O-])CCC(=O)[O-])cc1OC	ZINC000002184469	355963498	/nfs/dbraw/zinc/96/34/98/355963498.db2.gz	RZTMDUPNQLFCNZ-UHFFFAOYSA-N	-2	0	297.307	1.460	50	10		CDCARL
O=C([O-])c1[n-]n(-c2ccc(Cl)cc2)c(=O)c1CCO	ZINC000100850290	358836059	/nfs/dbraw/zinc/83/60/59/358836059.db2.gz	QGQJMJIVJHVHON-SECBINFHSA-N	-2	0	282.683	1.126	50	10		CDCARL
O=C([O-])C1=NC(=O)N[C@H](c2cc(Cl)ccc2O)C1	ZINC000000168065	355892699	/nfs/dbraw/zinc/89/26/99/355892699.db2.gz	OZNAIHQOZVSJTB-ZETCQYMHSA-N	-2	0	268.656	1.368	50	10		CDCARL
O=C([O-])c1ccc(C(=O)[O-])c2c1C(=O)c1ccccc1C2=O	ZINC000004257181	336186257	/nfs/dbraw/zinc/18/62/57/336186257.db2.gz	ODJXGZPKDAAQIH-UHFFFAOYSA-N	-2	0	296.234	1.858	50	10	biogenic	CDCARL
CN1C(=O)[N-]C(=O)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O	ZINC000015010461	356403976	/nfs/dbraw/zinc/40/39/76/356403976.db2.gz	POHCYZRRRWXJDL-QPJJXVBHSA-N	-2	0	291.219	1.232	50	10		CDCARL
O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)[O-])N2	ZINC000004635321	304253089	/nfs/dbraw/zinc/25/30/89/304253089.db2.gz	RKSORIGFRQYENG-PTRXPTGYSA-N	-2	0	259.261	1.923	50	10		CDCARL
[NH3+][C@H](c1cc(Cl)cc([N+](=O)[O-])c1[O-])P(=O)([O-])[O-]	ZINC000012541295	368640334	/nfs/dbraw/zinc/64/03/34/368640334.db2.gz	FJULKUPVKOWXQP-ZETCQYMHSA-N	-2	0	282.576	1.089	50	10		CDCARL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)CSC2=S)c1	ZINC000001746411	304223801	/nfs/dbraw/zinc/22/38/01/304223801.db2.gz	DGFDMOWZWUGMQF-UHFFFAOYSA-N	-2	0	297.313	1.448	50	10		CDCARL
[NH3+][C@@H](c1cc(Cl)cc([N+](=O)[O-])c1[O-])P(=O)([O-])[O-]	ZINC000012541293	368639075	/nfs/dbraw/zinc/63/90/75/368639075.db2.gz	FJULKUPVKOWXQP-SSDOTTSWSA-N	-2	0	282.576	1.089	50	10		CDCARL
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)[O-])N2	ZINC000004234946	304253483	/nfs/dbraw/zinc/25/34/83/304253483.db2.gz	RKSORIGFRQYENG-SBMIAAHKSA-N	-2	0	259.261	1.923	50	10		CDCARL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CO	ZINC000103790945	397915377	/nfs/dbraw/zinc/91/53/77/397915377.db2.gz	KQBQGLGALZGHCQ-VMPITWQZSA-N	-2	0	266.640	1.365	50	10		CDCARL