smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000003918087	252327762	/nfs/dbraw/zinc/32/77/62/252327762.db2.gz	AOJJSUZBOXZQNB-TZSSRYMLSA-N	0	3	543.525	0.001	50	10	biogenic,fda	KCCAHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000003938704	552423071	/nfs/dbraw/zinc/42/30/71/552423071.db2.gz	AOJJSUZBOXZQNB-VTZDEGQISA-N	0	3	543.525	0.001	50	10	fda	KCCAHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000004213131	552449596	/nfs/dbraw/zinc/44/95/96/552449596.db2.gz	AOJJSUZBOXZQNB-WPFMFTOPSA-N	0	3	543.525	0.001	50	10	in-vitro	KCCAHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000011616199	553339535	/nfs/dbraw/zinc/33/95/35/553339535.db2.gz	AOJJSUZBOXZQNB-HQPLARSWSA-N	0	3	543.525	0.001	50	10		KCCAHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000015449300	553533450	/nfs/dbraw/zinc/53/34/50/553533450.db2.gz	AOJJSUZBOXZQNB-PSNOLWQVSA-N	0	3	543.525	0.001	50	10	in-man	KCCAHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000025964798	553814462	/nfs/dbraw/zinc/81/44/62/553814462.db2.gz	AOJJSUZBOXZQNB-XRGOLKSISA-N	0	3	543.525	0.001	50	10	in-vitro	KCCAHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000059200426	554385061	/nfs/dbraw/zinc/38/50/61/554385061.db2.gz	AOJJSUZBOXZQNB-PZJBJELLSA-N	0	3	543.525	0.001	50	10		KCCAHN
CCN1CCN2c3ccc(NC=C4C(=O)N(C)C(=O)N(C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1	ZINC000097956733	553841130	/nfs/dbraw/zinc/84/11/30/553841130.db2.gz	ULWSKBWZXCXXJZ-IBGZPJMESA-N	0	3	537.577	0.136	50	10		KCCAHN
CN(C)CCOC(=O)CCN1C(=O)/C(=C2/SC(=S)N(CCC(=O)OCCN(C)C)C2=O)SC1=S	ZINC000100317941	554303612	/nfs/dbraw/zinc/30/36/12/554303612.db2.gz	XMHGMMJGDRVUFA-NXVVXOECSA-N	0	3	548.734	0.908	50	10		KCCAHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000103940467	571370318	/nfs/dbraw/zinc/37/03/18/571370318.db2.gz	AOJJSUZBOXZQNB-GXRRXHDDSA-N	0	3	543.525	0.001	50	10		KCCAHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000143535431	562835118	/nfs/dbraw/zinc/83/51/18/562835118.db2.gz	AOJJSUZBOXZQNB-YREUXEGBSA-N	0	3	543.525	0.001	50	10	in-vitro	KCCAHN
CC1(C)OCC([N+](=O)[O-])([N+](=O)[N-]c2nonc2[N-][N+](=O)c2nonc2[N-][N+](=O)C2([N+](=O)[O-])COC(C)(C)OC2)CO1	ZINC000225423324	571789896	/nfs/dbraw/zinc/78/98/96/571789896.db2.gz	AXBBHGVVPBAUDB-UHFFFAOYSA-N	0	3	591.431	0.752	50	10		KCCAHN
CCN1CCN2c3ccc(NC=C4C(=O)N(C)C(=O)N(C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	ZINC000245328236	572234845	/nfs/dbraw/zinc/23/48/45/572234845.db2.gz	ULWSKBWZXCXXJZ-LJQANCHMSA-N	0	3	537.577	0.136	50	10		KCCAHN