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-])CC[C@H](NC(=O)c1ccc(C=C2SC(=O)[N-]C2=O)cc1)C(=O)[O-]	ZINC000072181061	205316997	/nfs/dbraw/zinc/31/69/97/205316997.db2.gz	LOIMRIGNQXQHKZ-QBQSQJOESA-N	-3	1	378.362	1.058	1	0		GDAFML
COc1ccc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1OS(=O)(=O)[O-]	ZINC000095617851	571796594	/nfs/dbraw/zinc/79/65/94/571796594.db2.gz	AXWNOFHBYPBYNO-CYBMUJFWSA-N	-2	1	382.346	1.995	1	0	endogenous,in-man	GDAFML
O=C([O-])CC[C@@H](NC(=O)c1cccc(C=C2SC(=O)[N-]C2=O)c1)C(=O)[O-]	ZINC000072181070	205317973	/nfs/dbraw/zinc/31/79/73/205317973.db2.gz	OUVPARJTBIOOED-PAKSIRSJSA-N	-3	1	378.362	1.058	1	0		GDAFML
O=C([O-])c1ccc(-c2ccc(C(=O)N3CCN[C@H](C(=O)[O-])[C@@H]3C(=O)[O-])cc2)cc1	ZINC000082154222	205389117	/nfs/dbraw/zinc/38/91/17/205389117.db2.gz	QRJSONBPAALFIP-JKSUJKDBSA-N	-3	1	398.371	1.004	1	0		GDAFML
COc1c([O-])c2c([O-])cc(C)c3c2c(c1O)C(=O)[C@](O)(C(C)(C)C(C)=O)C3=O	ZINC000005850560	204154118	/nfs/dbraw/zinc/15/41/18/204154118.db2.gz	GYDRFDXVHHUERI-FQEVSTJZSA-N	-2	1	388.372	1.999	1	0		GDAFML
O=C([O-])[C@H]1[C@@H](C(=O)[O-])NCCN1C(=O)c1ccc(CCc2ccccc2)cc1	ZINC000082148885	208082079	/nfs/dbraw/zinc/08/20/79/208082079.db2.gz	INAKTDQXBPZAQJ-ZWKOTPCHSA-N	-2	1	382.416	1.424	1	0		GDAFML
O=C([O-])CN1c2ccccc2C[C@H](N[C@@H](CCc2ccccc2)C(=O)[O-])C1=O	ZINC000029313239	207359745	/nfs/dbraw/zinc/35/97/45/207359745.db2.gz	DZPYFCWSVRRDOF-IRXDYDNUSA-N	-2	1	382.416	1.705	1	0		GDAFML
CCOc1ccc(S(=O)(=O)N(CC)CC)cc1-c1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000169335199	208730883	/nfs/dbraw/zinc/73/08/83/208730883.db2.gz	UTAHINQGVLUBJO-UHFFFAOYSA-N	-2	1	395.437	1.564	1	0		GDAFML
COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1OS(=O)(=O)[O-]	ZINC000095617850	571796552	/nfs/dbraw/zinc/79/65/52/571796552.db2.gz	AXWNOFHBYPBYNO-ZDUSSCGKSA-N	-2	1	382.346	1.995	1	0	endogenous,in-man	GDAFML
COc1c([O-])c2c([O-])cc(C)c3c2c(c1O)C(=O)[C@@](O)(C(C)(C)C(C)=O)C3=O	ZINC000001635323	206260359	/nfs/dbraw/zinc/26/03/59/206260359.db2.gz	GYDRFDXVHHUERI-HXUWFJFHSA-N	-2	1	388.372	1.999	1	0		GDAFML
COc1c(C)c2c(c(O)c1CCO[P@](=O)([O-])C[P@](=O)([O-])O)C(=O)OC2	ZINC000013472291	210062957	/nfs/dbraw/zinc/06/29/57/210062957.db2.gz	KBARFQMSXJWAKG-UHFFFAOYSA-N	-2	1	396.225	1.259	1	0		GDAFML
O=C([O-])CC[C@H](NC(=O)c1cccc(C=C2SC(=O)[N-]C2=O)c1)C(=O)[O-]	ZINC000072181414	211081785	/nfs/dbraw/zinc/08/17/85/211081785.db2.gz	OUVPARJTBIOOED-QBQSQJOESA-N	-3	1	378.362	1.058	1	0		GDAFML
O=C1c2ccccc2-c2ccc(C[C@@H](NC[P@@](=O)([O-])O)c3nnn[n-]3)cc21	ZINC000013805011	210091665	/nfs/dbraw/zinc/09/16/65/210091665.db2.gz	ZGCLNQCOLIEETJ-OAHLLOKOSA-N	-2	1	385.320	1.420	1	0		GDAFML
O=C([O-])Cc1nn(CC(=O)Nc2cc(F)cc(F)c2[O-])c(=O)c2ccccc12	ZINC000013449102	221269079	/nfs/dbraw/zinc/26/90/79/221269079.db2.gz	XANFACVRDLABMV-UHFFFAOYSA-N	-2	1	389.314	1.646	1	0		GDAFML
O=C([O-])CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O	ZINC000001534881	212249542	/nfs/dbraw/zinc/24/95/42/212249542.db2.gz	RCGSYJNOCWJPHN-INIZCTEOSA-N	-2	1	392.348	1.190	1	0		GDAFML
O=C([O-])CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@@](=O)([O-])O	ZINC000001534881	212249545	/nfs/dbraw/zinc/24/95/45/212249545.db2.gz	RCGSYJNOCWJPHN-INIZCTEOSA-N	-2	1	392.348	1.190	1	0		GDAFML
O=C([O-])CC[C@@H](NC(=O)c1ccc(C=C2SC(=O)[N-]C2=O)cc1)C(=O)[O-]	ZINC000072177272	222216375	/nfs/dbraw/zinc/21/63/75/222216375.db2.gz	LOIMRIGNQXQHKZ-PAKSIRSJSA-N	-3	1	378.362	1.058	1	0		GDAFML
O=C([O-])CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O	ZINC000013734538	221285690	/nfs/dbraw/zinc/28/56/90/221285690.db2.gz	RCGSYJNOCWJPHN-MRXNPFEDSA-N	-2	1	392.348	1.190	1	0		GDAFML
O=C([O-])CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@@](=O)([O-])O	ZINC000013734538	221285692	/nfs/dbraw/zinc/28/56/92/221285692.db2.gz	RCGSYJNOCWJPHN-MRXNPFEDSA-N	-2	1	392.348	1.190	1	0		GDAFML