smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC[C@@H](O)Cn2c([N-]N=C3C(=O)[N-]C(=O)NC3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000009356939	553246701	/nfs/dbraw/zinc/24/67/01/553246701.db2.gz	DNGJAUYEKFEICH-VIFPVBQESA-N	-2	3	500.428	-1.994	50	30		KAEAHL
COc1ccc(OC[C@H](O)Cn2c([N-]N=C3C(=O)[N-]C(=O)NC3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000009356943	553246742	/nfs/dbraw/zinc/24/67/42/553246742.db2.gz	DNGJAUYEKFEICH-SECBINFHSA-N	-2	3	500.428	-1.994	50	30		KAEAHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])N1	ZINC000030726403	553855571	/nfs/dbraw/zinc/85/55/71/553855571.db2.gz	DHHFDKNIEVKVKS-FMOSSLLZSA-O	-3	3	551.481	-2.364	50	30	biogenic,in-vitro	KAEAHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000030726422	553855557	/nfs/dbraw/zinc/85/55/57/553855557.db2.gz	DHHFDKNIEVKVKS-RYGANQNKSA-O	-3	3	551.481	-2.364	50	30	biogenic,in-vitro	KAEAHL
O=C[C@@H](O[C@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])n1cnc2c1nc[n-]c2=O	ZINC000034848192	554021050	/nfs/dbraw/zinc/02/10/50/554021050.db2.gz	FOMFUVPLGRLZNH-RNFRBKRXSA-N	-5	3	506.150	-1.256	50	30		KAEAHL
O=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@@H](C=O)n1cnc2c1nc[n-]c2=O	ZINC000034848193	554021104	/nfs/dbraw/zinc/02/11/04/554021104.db2.gz	FOMFUVPLGRLZNH-RQJHMYQMSA-N	-5	3	506.150	-1.256	50	30		KAEAHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@@H]2C(=O)[O-])C[C@@H](C(=O)[O-])N1	ZINC000095099037	553698060	/nfs/dbraw/zinc/69/80/60/553698060.db2.gz	DHHFDKNIEVKVKS-FTUMBCBGSA-O	-3	3	551.481	-2.364	50	30	biogenic,in-vitro	KAEAHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000097944296	553769115	/nfs/dbraw/zinc/76/91/15/553769115.db2.gz	DHHFDKNIEVKVKS-MVUYWVKGSA-O	-3	3	551.481	-2.364	50	30		KAEAHL
CN1[N-]C(=O)C(=O)N[C@H]1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N/[O-])c3csc(N)n3)[C@@H]2SC1	ZINC000100040492	554191895	/nfs/dbraw/zinc/19/18/95/554191895.db2.gz	OOTHJKWXOROFGW-MINJOEIYSA-N	-3	3	542.581	-1.408	50	30		KAEAHL
CN1[N-]C(=O)C(=O)N[C@@H]1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N/[O-])c3csc(N)n3)[C@@H]2SC1	ZINC000100040495	554191842	/nfs/dbraw/zinc/19/18/42/554191842.db2.gz	OOTHJKWXOROFGW-IIGWCIFJSA-N	-3	3	542.581	-1.408	50	30		KAEAHL
CCc1cccc(OC[C@@H](O)Cn2c([N-]N=C3C(=O)[N-]C(=O)NC3=O)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000170624531	571563137	/nfs/dbraw/zinc/56/31/37/571563137.db2.gz	WPCOFJAJSODHLM-LBPRGKRZSA-N	-2	3	512.483	-1.430	50	30		KAEAHL
CCc1cccc(OC[C@H](O)Cn2c([N-]N=C3C(=O)[N-]C(=O)NC3=O)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000170624532	571563105	/nfs/dbraw/zinc/56/31/05/571563105.db2.gz	WPCOFJAJSODHLM-GFCCVEGCSA-N	-2	3	512.483	-1.430	50	30		KAEAHL