smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3cc(I)c([O-])c(OC)c3)C2=O)cc1	ZINC000001197283	551622615	/nfs/dbraw/zinc/62/26/15/551622615.db2.gz	BAKLVAIULKZLDC-VGOFMYFVSA-N	-2	3	508.268	2.676	50	10		KFCAHL
CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)[N-]c3ccc(O)c(C(=O)[O-])c3)ccc1OCC)[nH]c2=O	ZINC000002274417	552086099	/nfs/dbraw/zinc/08/60/99/552086099.db2.gz	HQWXZTRYIWULAX-UHFFFAOYSA-N	-2	3	527.559	2.879	50	10	in-vitro	KFCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1O	ZINC000006023940	552520545	/nfs/dbraw/zinc/52/05/45/552520545.db2.gz	GCPJAOGXQAWWAA-SFHVURJKSA-N	-2	3	529.493	2.550	50	10		KFCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1O	ZINC000006023941	552520689	/nfs/dbraw/zinc/52/06/89/552520689.db2.gz	GCPJAOGXQAWWAA-GOSISDBHSA-N	-2	3	529.493	2.550	50	10		KFCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1O	ZINC000006142831	552544130	/nfs/dbraw/zinc/54/41/30/552544130.db2.gz	QGXLOGAUGAFKPL-KRWDZBQOSA-N	-2	3	516.450	2.805	50	10		KFCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1O	ZINC000006142832	552544291	/nfs/dbraw/zinc/54/42/91/552544291.db2.gz	QGXLOGAUGAFKPL-QGZVFWFLSA-N	-2	3	516.450	2.805	50	10		KFCAHL
COc1ccc(N2C(=O)/C(=C\c3cc(I)c([O-])c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000009311141	553239248	/nfs/dbraw/zinc/23/92/48/553239248.db2.gz	MBGAQWDWXUFVQW-QPEQYQDCSA-N	-2	3	510.309	2.845	50	10		KFCAHL
COc1ccc(-c2c(C)oc3c(CN4CCN(C)CC4)c([O-])c(CN4CCN(C)CC4)c([O-])c3c2=O)cc1OC	ZINC000022854541	553761933	/nfs/dbraw/zinc/76/19/33/553761933.db2.gz	CXJMCFAYCWXUBP-UHFFFAOYSA-N	-2	3	552.672	2.692	50	10	biogenic	KFCAHL
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21	ZINC000049794030	554326229	/nfs/dbraw/zinc/32/62/29/554326229.db2.gz	HUCRMWBRQRSUCH-QURGRASLSA-N	-6	3	650.599	2.512	50	10		KFCAHL
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(OC)c3)C2=O)c1	ZINC000100330586	554313018	/nfs/dbraw/zinc/31/30/18/554313018.db2.gz	BCSULTZHAMMARE-SDQBBNPISA-N	-2	3	524.267	2.689	50	10		KFCAHL
O=C1[N-]C(=O)c2cc(-c3ccc(/C=C4/C(=O)[N-]N(c5ccc(I)cc5)C4=O)o3)ccc21	ZINC000100419008	554385465	/nfs/dbraw/zinc/38/54/65/554385465.db2.gz	LUIJGAPXUIIHSC-YVLHZVERSA-N	-2	3	525.258	2.896	50	10		KFCAHL
C[NH+](CC(=O)[O-])Cc1cc2c(cc1[O-])Oc1cc([O-])c(C[N@@H+](C)CC(=O)[O-])cc1C21OC(=O)c2ccccc21	ZINC000100699679	554451432	/nfs/dbraw/zinc/45/14/32/554451432.db2.gz	BNLAQGDMOYPYQZ-UHFFFAOYSA-N	-2	3	534.521	2.699	50	10		KFCAHL
C[NH+](CC(=O)[O-])Cc1cc2c(cc1[O-])Oc1cc([O-])c(C[N@H+](C)CC(=O)[O-])cc1C21OC(=O)c2ccccc21	ZINC000100699679	554451429	/nfs/dbraw/zinc/45/14/29/554451429.db2.gz	BNLAQGDMOYPYQZ-UHFFFAOYSA-N	-2	3	534.521	2.699	50	10		KFCAHL