smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)[O-])c3csc(N)n3)[C@@H]2SC1	ZINC000003830410	518684094	/nfs/dbraw/zinc/68/40/94/518684094.db2.gz	OKBVVJOGVLARMR-UKZDUDTDSA-N	-2	0	453.458	-0.545	50	30		JBEARL
C=CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)[O-])c3csc(N)n3)[C@H]2SC1	ZINC000003830411	518683612	/nfs/dbraw/zinc/68/36/12/518683612.db2.gz	OKBVVJOGVLARMR-SGCUGGORSA-N	-2	0	453.458	-0.545	50	30		JBEARL
C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)[O-])c3csc(N)n3)[C@H]2SC1	ZINC000004468778	194390624	/nfs/dbraw/zinc/39/06/24/194390624.db2.gz	OKBVVJOGVLARMR-QSWIMTSFSA-N	-2	0	453.458	-0.545	50	30	fda	JBEARL
C=CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)[O-])c3csc(N)n3)[C@@H]2SC1	ZINC000008402806	554576478	/nfs/dbraw/zinc/57/64/78/554576478.db2.gz	OKBVVJOGVLARMR-ZLWRGHKMSA-N	-2	0	453.458	-0.545	50	30		JBEARL
C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)[O-])c3csc(N)n3)[C@H]2SC1	ZINC000012503147	518683420	/nfs/dbraw/zinc/68/34/20/518683420.db2.gz	OKBVVJOGVLARMR-VINNURBNSA-N	-2	0	453.458	-0.545	50	30	in-vitro	JBEARL
O=C([O-])[C@@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](CO)C(=O)[O-]	ZINC000033354804	527647627	/nfs/dbraw/zinc/64/76/27/527647627.db2.gz	XSZBBSCIPYUFMU-ZXZARUISSA-N	-4	0	464.218	-0.509	50	30		JBEARL
O=C([O-])[C@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](CO)C(=O)[O-]	ZINC000033354806	526303161	/nfs/dbraw/zinc/30/31/61/526303161.db2.gz	XSZBBSCIPYUFMU-IMJSIDKUSA-N	-4	0	464.218	-0.509	50	30		JBEARL
O=C([O-])[C@@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@H](CO)C(=O)[O-]	ZINC000033354809	527647523	/nfs/dbraw/zinc/64/75/23/527647523.db2.gz	XSZBBSCIPYUFMU-QWWZWVQMSA-N	-4	0	464.218	-0.509	50	30		JBEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)N[C@H](CO)C(=O)[O-])C1=O)O2	ZINC000253412755	570098066	/nfs/dbraw/zinc/09/80/66/570098066.db2.gz	RXNBWQWKZWVXBX-CRWKNCCESA-N	-2	0	488.449	-0.280	50	30	biogenic	JBEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)N[C@@H](CO)C(=O)[O-])C1=O)O2	ZINC000253412756	570098064	/nfs/dbraw/zinc/09/80/64/570098064.db2.gz	RXNBWQWKZWVXBX-RNCXNDHHSA-N	-2	0	488.449	-0.280	50	30	biogenic	JBEARL