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	ZINC000003938704	552423070	/nfs/dbraw/zinc/42/30/70/552423070.db2.gz	AOJJSUZBOXZQNB-VTZDEGQISA-N	1	0	543.525	0.001	50	10	fda	KCCARO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O	ZINC000004654755	552471358	/nfs/dbraw/zinc/47/13/58/552471358.db2.gz	XREUEWVEMYWFFA-CSKJXFQVSA-N	1	0	513.499	0.726	50	10	in-man	KCCARO
COc1ccc(N2CC[NH+](CCCNC(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1	ZINC000008814218	553151316	/nfs/dbraw/zinc/15/13/16/553151316.db2.gz	FHYTXPABQMKHFT-UHFFFAOYSA-N	1	0	509.673	0.613	50	10		KCCARO
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	553339534	/nfs/dbraw/zinc/33/95/34/553339534.db2.gz	AOJJSUZBOXZQNB-HQPLARSWSA-N	1	0	543.525	0.001	50	10		KCCARO
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	553533443	/nfs/dbraw/zinc/53/34/43/553533443.db2.gz	AOJJSUZBOXZQNB-PSNOLWQVSA-N	1	0	543.525	0.001	50	10	in-man	KCCARO
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	553814457	/nfs/dbraw/zinc/81/44/57/553814457.db2.gz	AOJJSUZBOXZQNB-XRGOLKSISA-N	1	0	543.525	0.001	50	10	in-vitro	KCCARO
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	554385057	/nfs/dbraw/zinc/38/50/57/554385057.db2.gz	AOJJSUZBOXZQNB-PZJBJELLSA-N	1	0	543.525	0.001	50	10		KCCARO
CC[N@@H+]1CCN2c3ccc(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	553841122	/nfs/dbraw/zinc/84/11/22/553841122.db2.gz	ULWSKBWZXCXXJZ-IBGZPJMESA-N	1	0	537.577	0.136	50	10		KCCARO
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	562835117	/nfs/dbraw/zinc/83/51/17/562835117.db2.gz	AOJJSUZBOXZQNB-YREUXEGBSA-N	1	0	543.525	0.001	50	10	in-vitro	KCCARO
CC1(C)OCC([N+](=O)[O-])([N+](=O)[N-]c2nonc2N[N+](=O)c2nonc2[N-][N+](=O)C2([N+](=O)[O-])COC(C)(C)OC2)CO1	ZINC000225423324	571789883	/nfs/dbraw/zinc/78/98/83/571789883.db2.gz	AXBBHGVVPBAUDB-UHFFFAOYSA-N	1	0	591.431	0.752	50	10		KCCARO
CC[N@@H+]1CCN2c3ccc(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	572234840	/nfs/dbraw/zinc/23/48/40/572234840.db2.gz	ULWSKBWZXCXXJZ-LJQANCHMSA-N	1	0	537.577	0.136	50	10		KCCARO