smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(S(=O)(=O)Nc2c(N)nc(SCC(=O)[O-])[n-]c2=O)cc1	ZINC000001591077	484448271	/nfs/dbraw/zinc/44/82/71/484448271.db2.gz	VFGKWARMPLATQJ-UHFFFAOYSA-N	-2	0	371.400	-0.088	10	0		FBAERL
COc1cc(/C=C/C(=O)[O-])ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000005999168	204233046	/nfs/dbraw/zinc/23/30/46/204233046.db2.gz	TWSIWBHKRJLZCF-MBAOVNHDSA-N	-2	0	370.310	-0.936	10	0	endogenous,in-man	FBAERL
CO[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C[N-]C(=O)C(F)(F)F)O1	ZINC000017107342	210236937	/nfs/dbraw/zinc/23/69/37/210236937.db2.gz	VPTWVVAMILJEOL-BNHYGAARSA-N	-2	0	368.230	-0.166	10	0		FBAERL
CN1CCN([C@H]2CC(=O)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)CC1	ZINC000023476965	211390079	/nfs/dbraw/zinc/39/00/79/211390079.db2.gz	FNCCADWZXJEMIZ-ZDUSSCGKSA-N	-2	0	361.354	-0.038	10	0		FBAERL
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c4nccn4cnc32)C[C@H]1O	ZINC000025762086	483891938	/nfs/dbraw/zinc/89/19/38/483891938.db2.gz	CACCSKNYAUKFAV-IWSPIJDZSA-N	-2	0	355.247	-0.163	10	0	in-vitro	FBAERL
Nc1ncnc2c1nc1n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2S1	ZINC000033796992	208100237	/nfs/dbraw/zinc/10/02/37/208100237.db2.gz	XESACSXKPBAYJE-GFRUICAKSA-N	-2	0	361.276	-0.750	10	0		FBAERL
Nc1ncnc2c1nc1n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]2S1	ZINC000033796993	208101161	/nfs/dbraw/zinc/10/11/61/208101161.db2.gz	XESACSXKPBAYJE-FTWQFJAYSA-N	-2	0	361.276	-0.750	10	0		FBAERL
Nc1ncnc2c1ncn2CCOC[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000038823587	208206342	/nfs/dbraw/zinc/20/63/42/208206342.db2.gz	VQIHLCFUFNQXPS-UHFFFAOYSA-N	-3	0	353.168	-0.323	10	0	in-man	FBAERL
O=S(=O)([O-])c1cnc2c(c1)cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-]	ZINC000039140391	205092284	/nfs/dbraw/zinc/09/22/84/205092284.db2.gz	NXKMVHIOXXFRPC-UHFFFAOYSA-N	-3	0	369.354	-0.025	10	0		FBAERL
Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)([O-])[O-]	ZINC000059030766	484855401	/nfs/dbraw/zinc/85/54/01/484855401.db2.gz	CCDHHPOGWLYHAX-SNVBAGLBSA-N	-2	0	350.268	-0.090	10	0		FBAERL
COc1ccc(/C=C/C(=O)[O-])cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077301373	484023017	/nfs/dbraw/zinc/02/30/17/484023017.db2.gz	SHJZLGVIOYFHCB-MBAOVNHDSA-N	-2	0	370.310	-0.936	10	0	endogenous,in-man	FBAERL
O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3c2nc[nH]c3=S)[C@@H](O)[C@H]1O	ZINC000077319466	483744836	/nfs/dbraw/zinc/74/48/36/483744836.db2.gz	ZKRFOXLVOKTUTA-DEGSGYPDSA-N	-2	0	364.276	-0.783	10	0	in-vitro	FBAERL
Cc1onc(C(=O)[O-])c1CN1CCN(CC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000077489546	483746676	/nfs/dbraw/zinc/74/66/76/483746676.db2.gz	OXPCRKKVFJBJJA-WDEREUQCSA-N	-2	0	373.387	-0.951	10	0		FBAERL
CN1CCN([C@@H]2CC(=O)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)CC1	ZINC000102312356	222294029	/nfs/dbraw/zinc/29/40/29/222294029.db2.gz	FNCCADWZXJEMIZ-CYBMUJFWSA-N	-2	0	361.354	-0.038	10	0		FBAERL
CC(C)[C@H](C(=O)[O-])N1CC[C@H](NC(=O)c2cnc(C(=O)[O-])cn2)C1=O	ZINC000261662285	534915456	/nfs/dbraw/zinc/91/54/56/534915456.db2.gz	NXKJPZJJHXLGNY-GZMMTYOYSA-N	-2	0	350.331	-0.385	10	0		FBAERL
CC(C)[C@@H](C(=O)[O-])N1CC[C@@H](NC(=O)c2cnc(C(=O)[O-])cn2)C1=O	ZINC000261662287	243280030	/nfs/dbraw/zinc/28/00/30/243280030.db2.gz	NXKJPZJJHXLGNY-KCJUWKMLSA-N	-2	0	350.331	-0.385	10	0		FBAERL
CC(C)[C@@H](C(=O)[O-])N1CC[C@H](NC(=O)c2cnc(C(=O)[O-])cn2)C1=O	ZINC000261662288	243279863	/nfs/dbraw/zinc/27/98/63/243279863.db2.gz	NXKJPZJJHXLGNY-KWQFWETISA-N	-2	0	350.331	-0.385	10	0		FBAERL
CC(C)[C@H](C(=O)[O-])N1CC[C@@H](NC(=O)c2cnc(C(=O)[O-])cn2)C1=O	ZINC000261662289	534916488	/nfs/dbraw/zinc/91/64/88/534916488.db2.gz	NXKJPZJJHXLGNY-LDYMZIIASA-N	-2	0	350.331	-0.385	10	0		FBAERL
O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(C[NH+](CC(=O)[O-])CC(=O)[O-])cc1	ZINC000584604654	484620468	/nfs/dbraw/zinc/62/04/68/484620468.db2.gz	AVZPZBWVTSLNSK-UHFFFAOYSA-N	-2	0	368.342	-0.371	10	0		FBAERL